info:bmrb.metabolomics/bmse010510
type: datablock
references: doi:10.13018/BMSE010510
title: lignin_cw_compound_3051
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doi:10.13018/BMSE010510
label: info:doi/10.13018/BMSE010510

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atom nomenclature.entry id: bmse010510
atom nomenclature.atom name: O35
atom nomenclature.naming system: BMRB
atom nomenclature.naming system: ALATIS

H38,1,bmse010510
type: atom nomenclature
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atom nomenclature.atom id: H38
atom nomenclature.comp id: 1
atom nomenclature.entry id: bmse010510
atom nomenclature.atom name: H36
atom nomenclature.naming system: BMRB
atom nomenclature.atom name: H38
atom nomenclature.naming system: ALATIS

H37,1,bmse010510
type: atom nomenclature
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atom nomenclature.atom id: H37
atom nomenclature.comp id: 1
atom nomenclature.entry id: bmse010510
atom nomenclature.atom name: H37
atom nomenclature.naming system: BMRB
atom nomenclature.naming system: ALATIS

H36,1,bmse010510
type: atom nomenclature
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atom nomenclature.atom id: H36
atom nomenclature.comp id: 1
atom nomenclature.entry id: bmse010510
atom nomenclature.atom name: H38
atom nomenclature.naming system: BMRB
atom nomenclature.atom name: H36
atom nomenclature.naming system: ALATIS

H40,1,bmse010510
type: atom nomenclature
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atom nomenclature.atom id: H40
atom nomenclature.comp id: 1
atom nomenclature.entry id: bmse010510
atom nomenclature.atom name: H39
atom nomenclature.naming system: BMRB
atom nomenclature.atom name: H40
atom nomenclature.naming system: ALATIS

H41,1,bmse010510
type: atom nomenclature
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atom nomenclature.atom id: H41
atom nomenclature.comp id: 1
atom nomenclature.entry id: bmse010510
atom nomenclature.atom name: H40
atom nomenclature.naming system: BMRB
atom nomenclature.atom name: H41
atom nomenclature.naming system: ALATIS

H39,1,bmse010510
type: atom nomenclature
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atom nomenclature.atom id: H39
atom nomenclature.comp id: 1
atom nomenclature.entry id: bmse010510
atom nomenclature.atom name: H41
atom nomenclature.naming system: BMRB
atom nomenclature.atom name: H39
atom nomenclature.naming system: ALATIS

H43,1,bmse010510
type: atom nomenclature
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atom nomenclature.atom id: H43
atom nomenclature.comp id: 1
atom nomenclature.entry id: bmse010510
atom nomenclature.atom name: H42
atom nomenclature.naming system: BMRB
atom nomenclature.atom name: H43
atom nomenclature.naming system: ALATIS

H42,1,bmse010510
type: atom nomenclature
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atom nomenclature.atom id: H42
atom nomenclature.comp id: 1
atom nomenclature.entry id: bmse010510
atom nomenclature.atom name: H43
atom nomenclature.naming system: BMRB
atom nomenclature.atom name: H42
atom nomenclature.naming system: ALATIS

H44,1,bmse010510
type: atom nomenclature
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atom nomenclature.atom id: H44
atom nomenclature.comp id: 1
atom nomenclature.entry id: bmse010510
atom nomenclature.atom name: H44
atom nomenclature.naming system: BMRB
atom nomenclature.naming system: ALATIS

H45,1,bmse010510
type: atom nomenclature
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atom nomenclature.atom id: H45
atom nomenclature.comp id: 1
atom nomenclature.entry id: bmse010510
atom nomenclature.atom name: H45
atom nomenclature.naming system: BMRB
atom nomenclature.naming system: ALATIS

H46,1,bmse010510
type: atom nomenclature
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atom nomenclature.atom id: H46
atom nomenclature.comp id: 1
atom nomenclature.entry id: bmse010510
atom nomenclature.atom name: H46
atom nomenclature.naming system: BMRB
atom nomenclature.naming system: ALATIS

H47,1,bmse010510
type: atom nomenclature
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atom nomenclature.atom id: H47
atom nomenclature.comp id: 1
atom nomenclature.entry id: bmse010510
atom nomenclature.atom name: H47
atom nomenclature.naming system: BMRB
atom nomenclature.naming system: ALATIS

H48,1,bmse010510
type: atom nomenclature
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atom nomenclature.atom id: H48
atom nomenclature.comp id: 1
atom nomenclature.entry id: bmse010510
atom nomenclature.atom name: H48
atom nomenclature.naming system: BMRB
atom nomenclature.naming system: ALATIS

H49,1,bmse010510
type: atom nomenclature
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atom nomenclature.atom id: H49
atom nomenclature.comp id: 1
atom nomenclature.entry id: bmse010510
atom nomenclature.atom name: H49
atom nomenclature.naming system: BMRB
atom nomenclature.naming system: ALATIS

H50,1,bmse010510
type: atom nomenclature
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atom nomenclature.atom id: H50
atom nomenclature.comp id: 1
atom nomenclature.entry id: bmse010510
atom nomenclature.atom name: H50
atom nomenclature.naming system: BMRB
atom nomenclature.naming system: ALATIS

H51,1,bmse010510
type: atom nomenclature
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atom nomenclature.atom id: H51
atom nomenclature.comp id: 1
atom nomenclature.entry id: bmse010510
atom nomenclature.atom name: H51
atom nomenclature.naming system: BMRB
atom nomenclature.naming system: ALATIS

H52,1,bmse010510
type: atom nomenclature
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atom nomenclature.atom id: H52
atom nomenclature.comp id: 1
atom nomenclature.entry id: bmse010510
atom nomenclature.atom name: H52
atom nomenclature.naming system: BMRB
atom nomenclature.naming system: ALATIS

H53,1,bmse010510
type: atom nomenclature
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atom nomenclature.atom id: H53
atom nomenclature.comp id: 1
atom nomenclature.entry id: bmse010510
atom nomenclature.atom name: H53
atom nomenclature.naming system: BMRB
atom nomenclature.naming system: ALATIS

H54,1,bmse010510
type: atom nomenclature
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atom nomenclature.atom id: H54
atom nomenclature.comp id: 1
atom nomenclature.entry id: bmse010510
atom nomenclature.atom name: H54
atom nomenclature.naming system: BMRB
atom nomenclature.naming system: ALATIS

H55,1,bmse010510
type: atom nomenclature
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atom nomenclature.atom id: H55
atom nomenclature.comp id: 1
atom nomenclature.entry id: bmse010510
atom nomenclature.atom name: H55
atom nomenclature.naming system: BMRB
atom nomenclature.naming system: ALATIS

H56,1,bmse010510
type: atom nomenclature
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atom nomenclature.atom id: H56
atom nomenclature.comp id: 1
atom nomenclature.entry id: bmse010510
atom nomenclature.atom name: H56
atom nomenclature.naming system: BMRB
atom nomenclature.naming system: ALATIS

H57,1,bmse010510
type: atom nomenclature
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atom nomenclature.atom id: H57
atom nomenclature.comp id: 1
atom nomenclature.entry id: bmse010510
atom nomenclature.atom name: H57
atom nomenclature.naming system: BMRB
atom nomenclature.naming system: ALATIS

H58,1,bmse010510
type: atom nomenclature
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atom nomenclature.atom id: H58
atom nomenclature.comp id: 1
atom nomenclature.entry id: bmse010510
atom nomenclature.atom name: H58
atom nomenclature.naming system: BMRB
atom nomenclature.naming system: ALATIS

H59,1,bmse010510
type: atom nomenclature
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atom nomenclature.atom id: H59
atom nomenclature.comp id: 1
atom nomenclature.entry id: bmse010510
atom nomenclature.atom name: H59
atom nomenclature.naming system: BMRB
atom nomenclature.naming system: ALATIS

H60,1,bmse010510
type: atom nomenclature
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atom nomenclature.atom id: H60
atom nomenclature.comp id: 1
atom nomenclature.entry id: bmse010510
atom nomenclature.atom name: H60
atom nomenclature.naming system: BMRB
atom nomenclature.naming system: ALATIS

H61,1,bmse010510
type: atom nomenclature
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atom nomenclature.atom id: H61
atom nomenclature.comp id: 1
atom nomenclature.entry id: bmse010510
atom nomenclature.atom name: H61
atom nomenclature.naming system: BMRB
atom nomenclature.naming system: ALATIS

H62,1,bmse010510
type: atom nomenclature
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atom nomenclature.atom id: H62
atom nomenclature.comp id: 1
atom nomenclature.entry id: bmse010510
atom nomenclature.atom name: H62
atom nomenclature.naming system: BMRB
atom nomenclature.naming system: ALATIS

H63,1,bmse010510
type: atom nomenclature
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atom nomenclature.atom id: H63
atom nomenclature.comp id: 1
atom nomenclature.entry id: bmse010510
atom nomenclature.atom name: H63
atom nomenclature.naming system: BMRB
atom nomenclature.naming system: ALATIS

H64,1,bmse010510
type: atom nomenclature
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atom nomenclature.atom id: H64
atom nomenclature.comp id: 1
atom nomenclature.entry id: bmse010510
atom nomenclature.atom name: H64
atom nomenclature.naming system: BMRB
atom nomenclature.naming system: ALATIS

H65,1,bmse010510
type: atom nomenclature
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atom nomenclature.atom id: H65
atom nomenclature.comp id: 1
atom nomenclature.entry id: bmse010510
atom nomenclature.atom name: H65
atom nomenclature.naming system: BMRB
atom nomenclature.naming system: ALATIS

bmse010510,1
type: chem comp
of datablock: info:bmrb.metabolomics/bmse010510
reference to entry: entry
chem comp.entry id: bmse010510
chem comp.id: 1
chem comp.aromatic: yes
chem comp.bmrb code: bmse010510
chem comp.details: b-O-4 Dimers, 3-Carbon Sidechain
chem comp.formula: C27 H30 O8
chem comp.formula mono iso wt 13c: 509.2846
chem comp.formula mono iso wt 13c 15n: 509.2846
chem comp.formula mono iso wt 15n: 482.1941
chem comp.formula mono iso wt nat: 482.1941
chem comp.formula weight: 482.5223
chem comp.image file format: png
chem comp.image file name: bmse010510.png
chem comp.inchi code: InChI=1S/C27H30O8/c1-5-33-27(29)26(35-25-21(30-2)12-9-13-22(25)31-3)24(28)19-14-15-20(23(16-19)32-4)34-17-18-10-7-6-8-11-18/h6-16,24,26,28H,5,17H2,1-4H3/t24-,26+/m1/s1
chem comp.name: lignin_cw_compound_3051
chem comp.paramagnetic: no
chem comp.provenance: BMRB
chem comp.sf category: chem_comp
chem comp.sf framecode: chem_comp_1
chem comp.struct file format: mol
chem comp.struct file name: bmse010510.mol
chem comp.type: NON-POLYMER

C1,1,bmse010510
type: chem comp atom
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reference to entry: entry
chem comp atom.atom id: C1
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010510
chem comp atom.drawing 2d coord x: 336.5955
chem comp atom.drawing 2d coord y: 161.8055
chem comp atom.pdbx ordinal: 1
chem comp atom.type symbol: C

C2,1,bmse010510
type: chem comp atom
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reference to entry: entry
chem comp atom.atom id: C2
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010510
chem comp atom.drawing 2d coord x: 223.1199
chem comp atom.drawing 2d coord y: 357.0466
chem comp atom.pdbx ordinal: 2
chem comp atom.type symbol: C

C3,1,bmse010510
type: chem comp atom
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reference to entry: entry
chem comp atom.atom id: C3
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010510
chem comp atom.drawing 2d coord x: 374.4868
chem comp atom.drawing 2d coord y: 301.9534
chem comp atom.pdbx ordinal: 3
chem comp atom.type symbol: C

C4,1,bmse010510
type: chem comp atom
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reference to entry: entry
chem comp atom.atom id: C4
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010510
chem comp atom.drawing 2d coord x: 175.5132
chem comp atom.drawing 2d coord y: 161.8055
chem comp atom.pdbx ordinal: 4
chem comp atom.type symbol: C

C5,1,bmse010510
type: chem comp atom
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reference to entry: entry
chem comp atom.atom id: C5
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010510
chem comp atom.drawing 2d coord x: 336.5955
chem comp atom.drawing 2d coord y: 192.8055
chem comp atom.pdbx ordinal: 5
chem comp atom.type symbol: C

C6,1,bmse010510
type: chem comp atom
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reference to entry: entry
chem comp atom.atom id: C6
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010510
chem comp atom.drawing 2d coord x: 282.9004
chem comp atom.drawing 2d coord y: 6.8055
chem comp atom.pdbx ordinal: 6
chem comp atom.type symbol: C

C7,1,bmse010510
type: chem comp atom
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reference to entry: entry
chem comp atom.atom id: C7
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010510
chem comp atom.drawing 2d coord x: 309.7463
chem comp atom.drawing 2d coord y: 22.3055
chem comp atom.pdbx ordinal: 7
chem comp atom.type symbol: C

C8,1,bmse010510
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010510
reference to entry: entry
chem comp atom.atom id: C8
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010510
chem comp atom.drawing 2d coord x: 256.0544
chem comp atom.drawing 2d coord y: 22.3055
chem comp atom.pdbx ordinal: 8
chem comp atom.type symbol: C

C9,1,bmse010510
type: chem comp atom
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reference to entry: entry
chem comp atom.atom id: C9
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010510
chem comp atom.drawing 2d coord x: 314.7094
chem comp atom.drawing 2d coord y: 373.1945
chem comp atom.pdbx ordinal: 9
chem comp atom.type symbol: C

C10,1,bmse010510
type: chem comp atom
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reference to entry: entry
chem comp atom.atom id: C10
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010510
chem comp atom.drawing 2d coord x: 309.7463
chem comp atom.drawing 2d coord y: 53.3055
chem comp atom.pdbx ordinal: 10
chem comp atom.type symbol: C

C11,1,bmse010510
type: chem comp atom
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reference to entry: entry
chem comp atom.atom id: C11
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010510
chem comp atom.drawing 2d coord x: 256.0544
chem comp atom.drawing 2d coord y: 53.3055
chem comp atom.pdbx ordinal: 11
chem comp atom.type symbol: C

C12,1,bmse010510
type: chem comp atom
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chem comp atom.atom id: C12
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010510
chem comp atom.drawing 2d coord x: 284.1807
chem comp atom.drawing 2d coord y: 367.8129
chem comp atom.pdbx ordinal: 12
chem comp atom.type symbol: C

C13,1,bmse010510
type: chem comp atom
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reference to entry: entry
chem comp atom.atom id: C13
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010510
chem comp atom.drawing 2d coord x: 334.6331
chem comp atom.drawing 2d coord y: 349.4485
chem comp atom.pdbx ordinal: 13
chem comp atom.type symbol: C

C14,1,bmse010510
type: chem comp atom
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reference to entry: entry
chem comp atom.atom id: C14
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010510
chem comp atom.drawing 2d coord x: 282.9004
chem comp atom.drawing 2d coord y: 192.8055
chem comp atom.pdbx ordinal: 14
chem comp atom.type symbol: C

C15,1,bmse010510
type: chem comp atom
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chem comp atom.atom id: C15
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010510
chem comp atom.drawing 2d coord x: 282.9004
chem comp atom.drawing 2d coord y: 161.8055
chem comp atom.pdbx ordinal: 15
chem comp atom.type symbol: C

C16,1,bmse010510
type: chem comp atom
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reference to entry: entry
chem comp atom.atom id: C16
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010510
chem comp atom.drawing 2d coord x: 229.2083
chem comp atom.drawing 2d coord y: 192.8055
chem comp atom.pdbx ordinal: 16
chem comp atom.type symbol: C

C17,1,bmse010510
type: chem comp atom
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reference to entry: entry
chem comp atom.atom id: C17
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010510
chem comp atom.drawing 2d coord x: 282.9004
chem comp atom.drawing 2d coord y: 99.8055
chem comp atom.pdbx ordinal: 17
chem comp atom.type symbol: C

C18,1,bmse010510
type: chem comp atom
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reference to entry: entry
chem comp atom.atom id: C18
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010510
chem comp atom.drawing 2d coord x: 282.9004
chem comp atom.drawing 2d coord y: 68.8055
chem comp atom.pdbx ordinal: 18
chem comp atom.type symbol: C

C19,1,bmse010510
type: chem comp atom
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reference to entry: entry
chem comp atom.atom id: C19
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010510
chem comp atom.drawing 2d coord x: 256.0544
chem comp atom.drawing 2d coord y: 208.3055
chem comp atom.pdbx ordinal: 19
chem comp atom.type symbol: C

C20,1,bmse010510
type: chem comp atom
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reference to entry: entry
chem comp atom.atom id: C20
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010510
chem comp atom.drawing 2d coord x: 256.0544
chem comp atom.drawing 2d coord y: 146.3055
chem comp atom.pdbx ordinal: 20
chem comp atom.type symbol: C

C21,1,bmse010510
type: chem comp atom
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reference to entry: entry
chem comp atom.atom id: C21
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010510
chem comp atom.drawing 2d coord x: 273.5756
chem comp atom.drawing 2d coord y: 338.6822
chem comp atom.pdbx ordinal: 21
chem comp atom.type symbol: C

C22,1,bmse010510
type: chem comp atom
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reference to entry: entry
chem comp atom.atom id: C22
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010510
chem comp atom.drawing 2d coord x: 324.0312
chem comp atom.drawing 2d coord y: 320.3178
chem comp atom.pdbx ordinal: 22
chem comp atom.type symbol: C

C23,1,bmse010510
type: chem comp atom
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reference to entry: entry
chem comp atom.atom id: C23
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010510
chem comp atom.drawing 2d coord x: 229.2083
chem comp atom.drawing 2d coord y: 161.8055
chem comp atom.pdbx ordinal: 23
chem comp atom.type symbol: C

C24,1,bmse010510
type: chem comp atom
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reference to entry: entry
chem comp atom.atom id: C24
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010510
chem comp atom.drawing 2d coord x: 256.0544
chem comp atom.drawing 2d coord y: 239.3055
chem comp atom.pdbx ordinal: 24
chem comp atom.type symbol: C

C25,1,bmse010510
type: chem comp atom
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reference to entry: entry
chem comp atom.atom id: C25
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010510
chem comp atom.drawing 2d coord x: 293.5023
chem comp atom.drawing 2d coord y: 314.9362
chem comp atom.pdbx ordinal: 25
chem comp atom.type symbol: C

C26,1,bmse010510
type: chem comp atom
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reference to entry: entry
chem comp atom.atom id: C26
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010510
chem comp atom.drawing 2d coord x: 282.9004
chem comp atom.drawing 2d coord y: 254.8055
chem comp atom.pdbx ordinal: 26
chem comp atom.type symbol: C

C27,1,bmse010510
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010510
reference to entry: entry
chem comp atom.atom id: C27
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010510
chem comp atom.drawing 2d coord x: 309.7463
chem comp atom.drawing 2d coord y: 239.3055
chem comp atom.pdbx ordinal: 27
chem comp atom.type symbol: C

O28,1,bmse010510
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010510
reference to entry: entry
chem comp atom.atom id: O28
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010510
chem comp atom.drawing 2d coord x: 229.2083
chem comp atom.drawing 2d coord y: 254.8055
chem comp atom.pdbx ordinal: 28
chem comp atom.type symbol: O

O29,1,bmse010510
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010510
reference to entry: entry
chem comp atom.atom id: O29
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010510
chem comp atom.drawing 2d coord x: 336.5955
chem comp atom.drawing 2d coord y: 254.8055
chem comp atom.pdbx ordinal: 29
chem comp atom.type symbol: O

O30,1,bmse010510
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010510
reference to entry: entry
chem comp atom.atom id: O30
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010510
chem comp atom.drawing 2d coord x: 243.0468
chem comp atom.drawing 2d coord y: 333.3006
chem comp atom.pdbx ordinal: 30
chem comp atom.type symbol: O

O31,1,bmse010510
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010510
reference to entry: entry
chem comp atom.atom id: O31
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010510
chem comp atom.drawing 2d coord x: 343.9579
chem comp atom.drawing 2d coord y: 296.5718
chem comp atom.pdbx ordinal: 31
chem comp atom.type symbol: O

O32,1,bmse010510
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010510
reference to entry: entry
chem comp atom.atom id: O32
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010510
chem comp atom.drawing 2d coord x: 202.3593
chem comp atom.drawing 2d coord y: 146.3055
chem comp atom.pdbx ordinal: 32
chem comp atom.type symbol: O

O33,1,bmse010510
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010510
reference to entry: entry
chem comp atom.atom id: O33
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010510
chem comp atom.drawing 2d coord x: 309.7463
chem comp atom.drawing 2d coord y: 208.3055
chem comp atom.pdbx ordinal: 33
chem comp atom.type symbol: O

O34,1,bmse010510
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010510
reference to entry: entry
chem comp atom.atom id: O34
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010510
chem comp atom.drawing 2d coord x: 256.0544
chem comp atom.drawing 2d coord y: 115.3055
chem comp atom.pdbx ordinal: 34
chem comp atom.type symbol: O

O35,1,bmse010510
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010510
reference to entry: entry
chem comp atom.atom id: O35
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010510
chem comp atom.drawing 2d coord x: 282.9004
chem comp atom.drawing 2d coord y: 285.8055
chem comp atom.pdbx ordinal: 35
chem comp atom.type symbol: O

H38,1,bmse010510
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010510
reference to entry: entry
chem comp atom.atom id: H38
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010510
chem comp atom.drawing 2d coord x: 317.3755
chem comp atom.drawing 2d coord y: 161.8055
chem comp atom.pdbx ordinal: 36
chem comp atom.type symbol: H

H37,1,bmse010510
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010510
reference to entry: entry
chem comp atom.atom id: H37
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010510
chem comp atom.drawing 2d coord x: 336.5955
chem comp atom.drawing 2d coord y: 142.5855
chem comp atom.pdbx ordinal: 37
chem comp atom.type symbol: H

H36,1,bmse010510
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010510
reference to entry: entry
chem comp atom.atom id: H36
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010510
chem comp atom.drawing 2d coord x: 355.8155
chem comp atom.drawing 2d coord y: 161.8055
chem comp atom.pdbx ordinal: 38
chem comp atom.type symbol: H

H40,1,bmse010510
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010510
reference to entry: entry
chem comp atom.atom id: H40
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010510
chem comp atom.drawing 2d coord x: 237.8428
chem comp atom.drawing 2d coord y: 369.4016
chem comp atom.pdbx ordinal: 39
chem comp atom.type symbol: H

H41,1,bmse010510
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010510
reference to entry: entry
chem comp atom.atom id: H41
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010510
chem comp atom.drawing 2d coord x: 210.7650
chem comp atom.drawing 2d coord y: 371.7695
chem comp atom.pdbx ordinal: 40
chem comp atom.type symbol: H

H39,1,bmse010510
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010510
reference to entry: entry
chem comp atom.atom id: H39
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010510
chem comp atom.drawing 2d coord x: 208.3970
chem comp atom.drawing 2d coord y: 344.6917
chem comp atom.pdbx ordinal: 41
chem comp atom.type symbol: H

H43,1,bmse010510
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010510
reference to entry: entry
chem comp atom.atom id: H43
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010510
chem comp atom.drawing 2d coord x: 377.8234
chem comp atom.drawing 2d coord y: 283.0252
chem comp atom.pdbx ordinal: 42
chem comp atom.type symbol: H

H42,1,bmse010510
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010510
reference to entry: entry
chem comp atom.atom id: H42
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010510
chem comp atom.drawing 2d coord x: 393.4149
chem comp atom.drawing 2d coord y: 305.2900
chem comp atom.pdbx ordinal: 43
chem comp atom.type symbol: H

H44,1,bmse010510
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010510
reference to entry: entry
chem comp atom.atom id: H44
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010510
chem comp atom.drawing 2d coord x: 371.1501
chem comp atom.drawing 2d coord y: 320.8816
chem comp atom.pdbx ordinal: 44
chem comp atom.type symbol: H

H45,1,bmse010510
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010510
reference to entry: entry
chem comp atom.atom id: H45
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010510
chem comp atom.drawing 2d coord x: 185.1235
chem comp atom.drawing 2d coord y: 178.4504
chem comp atom.pdbx ordinal: 45
chem comp atom.type symbol: H

H46,1,bmse010510
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010510
reference to entry: entry
chem comp atom.atom id: H46
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010510
chem comp atom.drawing 2d coord x: 158.8684
chem comp atom.drawing 2d coord y: 171.4157
chem comp atom.pdbx ordinal: 46
chem comp atom.type symbol: H

H47,1,bmse010510
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010510
reference to entry: entry
chem comp atom.atom id: H47
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010510
chem comp atom.drawing 2d coord x: 165.9030
chem comp atom.drawing 2d coord y: 145.1606
chem comp atom.pdbx ordinal: 47
chem comp atom.type symbol: H

H48,1,bmse010510
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010510
reference to entry: entry
chem comp atom.atom id: H48
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010510
chem comp atom.drawing 2d coord x: 355.5235
chem comp atom.drawing 2d coord y: 189.4682
chem comp atom.pdbx ordinal: 48
chem comp atom.type symbol: H

H49,1,bmse010510
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010510
reference to entry: entry
chem comp atom.atom id: H49
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010510
chem comp atom.drawing 2d coord x: 343.1686
chem comp atom.drawing 2d coord y: 210.8665
chem comp atom.pdbx ordinal: 49
chem comp atom.type symbol: H

H50,1,bmse010510
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010510
reference to entry: entry
chem comp atom.atom id: H50
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010510
chem comp atom.drawing 2d coord x: 282.9004
chem comp atom.drawing 2d coord y: -12.4145
chem comp atom.pdbx ordinal: 50
chem comp atom.type symbol: H

H51,1,bmse010510
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010510
reference to entry: entry
chem comp atom.atom id: H51
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010510
chem comp atom.drawing 2d coord x: 326.3914
chem comp atom.drawing 2d coord y: 12.6956
chem comp atom.pdbx ordinal: 51
chem comp atom.type symbol: H

H52,1,bmse010510
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010510
reference to entry: entry
chem comp atom.atom id: H52
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010510
chem comp atom.drawing 2d coord x: 239.4093
chem comp atom.drawing 2d coord y: 12.6956
chem comp atom.pdbx ordinal: 52
chem comp atom.type symbol: H

H53,1,bmse010510
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010510
reference to entry: entry
chem comp atom.atom id: H53
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010510
chem comp atom.drawing 2d coord x: 321.2838
chem comp atom.drawing 2d coord y: 391.2551
chem comp atom.pdbx ordinal: 53
chem comp atom.type symbol: H

H54,1,bmse010510
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010510
reference to entry: entry
chem comp atom.atom id: H54
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010510
chem comp atom.drawing 2d coord x: 326.3914
chem comp atom.drawing 2d coord y: 62.9154
chem comp atom.pdbx ordinal: 54
chem comp atom.type symbol: H

H55,1,bmse010510
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010510
reference to entry: entry
chem comp atom.atom id: H55
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010510
chem comp atom.drawing 2d coord x: 239.4093
chem comp atom.drawing 2d coord y: 62.9154
chem comp atom.pdbx ordinal: 55
chem comp atom.type symbol: H

H56,1,bmse010510
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010510
reference to entry: entry
chem comp atom.atom id: H56
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010510
chem comp atom.drawing 2d coord x: 271.8271
chem comp atom.drawing 2d coord y: 382.5370
chem comp atom.pdbx ordinal: 56
chem comp atom.type symbol: H

H57,1,bmse010510
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010510
reference to entry: entry
chem comp atom.atom id: H57
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010510
chem comp atom.drawing 2d coord x: 353.5612
chem comp atom.drawing 2d coord y: 352.7859
chem comp atom.pdbx ordinal: 57
chem comp atom.type symbol: H

H58,1,bmse010510
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010510
reference to entry: entry
chem comp atom.atom id: H58
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010510
chem comp atom.drawing 2d coord x: 299.5454
chem comp atom.drawing 2d coord y: 202.4154
chem comp atom.pdbx ordinal: 58
chem comp atom.type symbol: H

H59,1,bmse010510
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010510
reference to entry: entry
chem comp atom.atom id: H59
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010510
chem comp atom.drawing 2d coord x: 299.5454
chem comp atom.drawing 2d coord y: 152.1956
chem comp atom.pdbx ordinal: 59
chem comp atom.type symbol: H

H60,1,bmse010510
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010510
reference to entry: entry
chem comp atom.atom id: H60
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010510
chem comp atom.drawing 2d coord x: 212.5633
chem comp atom.drawing 2d coord y: 202.4154
chem comp atom.pdbx ordinal: 60
chem comp atom.type symbol: H

H61,1,bmse010510
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010510
reference to entry: entry
chem comp atom.atom id: H61
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010510
chem comp atom.drawing 2d coord x: 301.8283
chem comp atom.drawing 2d coord y: 96.4679
chem comp atom.pdbx ordinal: 61
chem comp atom.type symbol: H

H62,1,bmse010510
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010510
reference to entry: entry
chem comp atom.atom id: H62
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010510
chem comp atom.drawing 2d coord x: 289.4742
chem comp atom.drawing 2d coord y: 117.8663
chem comp atom.pdbx ordinal: 62
chem comp atom.type symbol: H

H63,1,bmse010510
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010510
reference to entry: entry
chem comp atom.atom id: H63
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010510
chem comp atom.drawing 2d coord x: 239.4093
chem comp atom.drawing 2d coord y: 229.6956
chem comp atom.pdbx ordinal: 63
chem comp atom.type symbol: H

H64,1,bmse010510
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010510
reference to entry: entry
chem comp atom.atom id: H64
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010510
chem comp atom.drawing 2d coord x: 299.5454
chem comp atom.drawing 2d coord y: 264.4154
chem comp atom.pdbx ordinal: 64
chem comp atom.type symbol: H

H65,1,bmse010510
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010510
reference to entry: entry
chem comp atom.atom id: H65
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010510
chem comp atom.drawing 2d coord x: 229.2086
chem comp atom.drawing 2d coord y: 274.0255
chem comp atom.pdbx ordinal: 65
chem comp atom.type symbol: H

1,bmse010510,1
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010510
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010510
chem comp bond.id: 1
chem comp bond.atom id 1: C1
chem comp bond.atom id 2: C5
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010510,2
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010510
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010510
chem comp bond.id: 2
chem comp bond.atom id 1: C2
chem comp bond.atom id 2: O30
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010510,3
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010510
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010510
chem comp bond.id: 3
chem comp bond.atom id 1: C3
chem comp bond.atom id 2: O31
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010510,4
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010510
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010510
chem comp bond.id: 4
chem comp bond.atom id 1: C4
chem comp bond.atom id 2: O32
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010510,5
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010510
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010510
chem comp bond.id: 5
chem comp bond.atom id 1: C5
chem comp bond.atom id 2: O33
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010510,6
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010510
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010510
chem comp bond.id: 6
chem comp bond.atom id 1: C6
chem comp bond.atom id 2: C7
chem comp bond.type: covalent
chem comp bond.value order: DOUB

1,bmse010510,7
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010510
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010510
chem comp bond.id: 7
chem comp bond.atom id 1: C6
chem comp bond.atom id 2: C8
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010510,8
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010510
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010510
chem comp bond.id: 8
chem comp bond.atom id 1: C7
chem comp bond.atom id 2: C10
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010510,9
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010510
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010510
chem comp bond.id: 9
chem comp bond.atom id 1: C8
chem comp bond.atom id 2: C11
chem comp bond.type: covalent
chem comp bond.value order: DOUB

1,bmse010510,10
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010510
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010510
chem comp bond.id: 10
chem comp bond.atom id 1: C9
chem comp bond.atom id 2: C12
chem comp bond.type: covalent
chem comp bond.value order: DOUB

1,bmse010510,11
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010510
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010510
chem comp bond.id: 11
chem comp bond.atom id 1: C9
chem comp bond.atom id 2: C13
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010510,12
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010510
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010510
chem comp bond.id: 12
chem comp bond.atom id 1: C10
chem comp bond.atom id 2: C18
chem comp bond.type: covalent
chem comp bond.value order: DOUB

1,bmse010510,13
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010510
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010510
chem comp bond.id: 13
chem comp bond.atom id 1: C11
chem comp bond.atom id 2: C18
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010510,14
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010510
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010510
chem comp bond.id: 14
chem comp bond.atom id 1: C12
chem comp bond.atom id 2: C21
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010510,15
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010510
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010510
chem comp bond.id: 15
chem comp bond.atom id 1: C13
chem comp bond.atom id 2: C22
chem comp bond.type: covalent
chem comp bond.value order: DOUB

1,bmse010510,16
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010510
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010510
chem comp bond.id: 16
chem comp bond.atom id 1: C14
chem comp bond.atom id 2: C15
chem comp bond.type: covalent
chem comp bond.value order: DOUB

1,bmse010510,17
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010510
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010510
chem comp bond.id: 17
chem comp bond.atom id 1: C14
chem comp bond.atom id 2: C19
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010510,18
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010510
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010510
chem comp bond.id: 18
chem comp bond.atom id 1: C15
chem comp bond.atom id 2: C20
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010510,19
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010510
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010510
chem comp bond.id: 19
chem comp bond.atom id 1: C16
chem comp bond.atom id 2: C19
chem comp bond.type: covalent
chem comp bond.value order: DOUB

1,bmse010510,20
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010510
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010510
chem comp bond.id: 20
chem comp bond.atom id 1: C16
chem comp bond.atom id 2: C23
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010510,21
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010510
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010510
chem comp bond.id: 21
chem comp bond.atom id 1: C17
chem comp bond.atom id 2: C18
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010510,22
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010510
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010510
chem comp bond.id: 22
chem comp bond.atom id 1: C17
chem comp bond.atom id 2: O34
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010510,23
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010510
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010510
chem comp bond.id: 23
chem comp bond.atom id 1: C19
chem comp bond.atom id 2: C24
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010510,24
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010510
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010510
chem comp bond.id: 24
chem comp bond.atom id 1: C20
chem comp bond.atom id 2: C23
chem comp bond.type: covalent
chem comp bond.value order: DOUB

1,bmse010510,25
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010510
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010510
chem comp bond.id: 25
chem comp bond.atom id 1: C20
chem comp bond.atom id 2: O34
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010510,26
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010510
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010510
chem comp bond.id: 26
chem comp bond.atom id 1: C21
chem comp bond.atom id 2: C25
chem comp bond.type: covalent
chem comp bond.value order: DOUB

1,bmse010510,27
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010510
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010510
chem comp bond.id: 27
chem comp bond.atom id 1: C21
chem comp bond.atom id 2: O30
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010510,28
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010510
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010510
chem comp bond.id: 28
chem comp bond.atom id 1: C22
chem comp bond.atom id 2: C25
chem comp bond.type: covalent
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1,bmse010510,29
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chem comp bond.atom id 2: O29
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chem comp bond.atom id 2: H41
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chem comp bond.atom id 2: H43
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chem comp bond.atom id 2: H49
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chem comp bond.atom id 1: C6
chem comp bond.atom id 2: H50
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chem comp bond.atom id 1: C7
chem comp bond.atom id 2: H51
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chem comp bond.atom id 1: C8
chem comp bond.atom id 2: H52
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chem comp bond.atom id 2: H53
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chem comp bond.atom id 1: C10
chem comp bond.atom id 2: H54
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chem comp bond.atom id 1: C11
chem comp bond.atom id 2: H55
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chem comp bond.atom id 2: H56
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chem comp bond.atom id 1: C14
chem comp bond.atom id 2: H58
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chem comp bond.atom id 1: C15
chem comp bond.atom id 2: H59
chem comp bond.type: covalent
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chem comp bond.atom id 1: C16
chem comp bond.atom id 2: H60
chem comp bond.type: covalent
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chem comp bond.atom id 1: C17
chem comp bond.atom id 2: H61
chem comp bond.type: covalent
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chem comp bond.atom id 2: H62
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chem comp bond.atom id 1: C24
chem comp bond.atom id 2: H63
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chem comp bond.id: 66
chem comp bond.atom id 1: C26
chem comp bond.atom id 2: H64
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chem comp bond.entry id: bmse010510
chem comp bond.id: 67
chem comp bond.atom id 1: O28
chem comp bond.atom id 2: H65
chem comp bond.type: covalent
chem comp bond.value order: SING

1,1,bmse010510
type: chem comp citation
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chem comp citation.citation id: 1
chem comp citation.comp id: 1
chem comp citation.entry id: bmse010510
chem comp citation.citation label: citation_1

1,bmse010510,Unnamed,abbreviation
type: chem comp common name
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chem comp common name.comp id: 1
chem comp common name.entry id: bmse010510
chem comp common name.name: Unnamed
chem comp common name.type: abbreviation

3051,1,USDA NMR database,bmse010510
type: chem comp db link
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chem comp db link.accession code: 3051
chem comp db link.comp id: 1
chem comp db link.database code: USDA_NMR_database
chem comp db link.entry id: bmse010510
chem comp db link.accession code type: Compound Number
chem comp db link.author supplied: yes
chem comp db link.entry mol name: lignin_cw_compound_3051
chem comp db link.entry relation type: matching entry

1,,bmse010510,na,na,INCHI
type: chem comp descriptor
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chem comp descriptor.comp id: 1
chem comp descriptor.descriptor: InChI=1/C27H30O8/c1-5-33-27(29)26(35-25-21(30-2)12-9-13-22(25)31-3)24(28)19-14-15-20(23(16-19)32-4)34-17-18-10-7-6-8-11-18/h6-16,24,26,28H,5,17H2,1-4H3
chem comp descriptor.entry id: bmse010510
chem comp descriptor.program: na
chem comp descriptor.program version: na
chem comp descriptor.type: INCHI

1,,bmse010510,na,3.003,INCHI
type: chem comp descriptor
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chem comp descriptor.comp id: 1
chem comp descriptor.descriptor: InChI=1S/C27H30O8/c1-5-33-27(29)26(35-25-21(30-2)12-9-13-22(25)31-3)24(28)19-14-15-20(23(16-19)32-4)34-17-18-10-7-6-8-11-18/h6-16,24,26,28H,5,17H2,1-4H3/t24-,26+/m1/s1
chem comp descriptor.entry id: bmse010510
chem comp descriptor.program: na
chem comp descriptor.program version: 3.003
chem comp descriptor.type: INCHI

http://bmrbpub.pdbj.org/rdf/bmse010510/chem_comp_smiles/1,bmse010510,CCOC(C(C(C1%3DCC(%3DC(C%3DC1)OCC2%3DCC%3DCC%3DC2)OC)O)OC3%3DC(C%3DCC%3DC3OC)OC)%3DO,Canonical
type: chem comp smiles
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chem comp smiles.comp id: 1
chem comp smiles.entry id: bmse010510
chem comp smiles.string: CCOC(C(C(C1=CC(=C(C=C1)OCC2=CC=CC=C2)OC)O)OC3=C(C=CC=C3OC)OC)=O
chem comp smiles.type: Canonical

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type: chem comp smiles
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chem comp smiles.comp id: 1
chem comp smiles.entry id: bmse010510
chem comp smiles.string: CCOC(C(C(C1=CC(=C(C=C1)OCC2=CC=CC=C2)OC)O)OC3=C(C=CC=C3OC)OC)=O
chem comp smiles.type: Isomeric

1,bmse010510,1
type: chem shift experiment
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chem shift experiment.assigned chem shift list id: 1
chem shift experiment.entry id: bmse010510
chem shift experiment.experiment id: 1
chem shift experiment.experiment name: 1D 1H
chem shift experiment.sample id: 1
chem shift experiment.sample label: sample_1
chem shift experiment.sample state: isotropic

1,bmse010510,2
type: chem shift experiment
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chem shift experiment.assigned chem shift list id: 1
chem shift experiment.entry id: bmse010510
chem shift experiment.experiment id: 2
chem shift experiment.experiment name: 1D 13C
chem shift experiment.sample id: 1
chem shift experiment.sample label: sample_1
chem shift experiment.sample state: isotropic

1,H,1,bmse010510,Acetone-d6
type: chem shift ref
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chem shift ref.atom isotope number: 1
chem shift ref.atom type: H
chem shift ref.chem shift reference id: 1
chem shift ref.entry id: bmse010510
chem shift ref.mol common name: Acetone-d6
chem shift ref.atom group: na
chem shift ref.chem shift units: ppm
chem shift ref.chem shift val: 2.04
chem shift ref.correction val cit id: 0
chem shift ref.indirect shift ratio: 1.000000
chem shift ref.indirect shift ratio cit id: 0
chem shift ref.ref method: internal
chem shift ref.ref type: direct

13,C,1,bmse010510,Acetone-d6
type: chem shift ref
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chem shift ref.atom isotope number: 13
chem shift ref.atom type: C
chem shift ref.chem shift reference id: 1
chem shift ref.entry id: bmse010510
chem shift ref.mol common name: Acetone-d6
chem shift ref.atom group: na
chem shift ref.chem shift units: ppm
chem shift ref.chem shift val: 29.83
chem shift ref.correction val cit id: 0
chem shift ref.indirect shift ratio cit id: 0
chem shift ref.ref method: internal
chem shift ref.ref type: direct

bmse010510,1
type: chem shift reference
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reference to entry: entry
chem shift reference.entry id: bmse010510
chem shift reference.id: 1
chem shift reference.sf category: chem_shift_reference
chem shift reference.sf framecode: chem_shift_reference_1

1,bmse010510,1
type: chem shift software
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chem shift software.assigned chem shift list id: 1
chem shift software.entry id: bmse010510
chem shift software.software id: 1
chem shift software.method id: 0
chem shift software.software label: software_1

bmse010510,1
type: citation
of datablock: info:bmrb.metabolomics/bmse010510
reference to entry: entry
citation.entry id: bmse010510
citation.id: 1
citation.class: entry citation
citation.sf category: citations
citation.sf framecode: citation_1
citation.status: published
citation.title: NMR Database of Lignin and Cell Wall Model Compounds.
citation.type: internet
citation.www url: http://ars.usda.gov/Services/docs.htm?docid=10491
citation.year: 2004

1,bmse010510,1
type: citation author
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citation author.citation id: 1
citation author.entry id: bmse010510
citation author.ordinal: 1
citation author.family name: Ralph
citation author.given name: Sally
citation author.middle initials: A.
citation author.pdbx name: Ralph, S.A.

1,bmse010510,2
type: citation author
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citation author.citation id: 1
citation author.entry id: bmse010510
citation author.ordinal: 2
citation author.family name: Ralph
citation author.given name: John
citation author.pdbx name: Ralph, J.

1,bmse010510,3
type: citation author
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citation author.citation id: 1
citation author.entry id: bmse010510
citation author.ordinal: 3
citation author.family name: Landucci
citation author.given name: Larry
citation author.middle initials: L.
citation author.pdbx name: Landucci, L.L.

bmse010510,assigned chemical shifts
type: data set
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reference to entry: entry
data set.entry id: bmse010510
data set.type: assigned_chemical_shifts
data set.count: 1

bmse010510,13C chemical shifts
type: datum
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reference to entry: entry
datum.entry id: bmse010510
datum.type: 13C chemical shifts
datum.count: 27

bmse010510,1H chemical shifts
type: datum
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reference to entry: entry
datum.entry id: bmse010510
datum.type: 1H chemical shifts
datum.count: 29

bmse010510,1
type: entity
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reference to entry: entry
entity.entry id: bmse010510
entity.id: 1
entity.ambiguous chem comp sites: no
entity.ambiguous conformational states: no
entity.name: lignin_cw_compound_3051
entity.nstd chirality: no
entity.nstd linkage: no
entity.nstd monomer: no
entity.paramagnetic: no
entity.parent entity id: 0
entity.sf category: entity
entity.sf framecode: lignin_cw_compound_3051
entity.thiol state: not reported
entity.type: non-polymer

1,bmse010510,1
type: entity assembly
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entity assembly.assembly id: 1
entity assembly.entry id: bmse010510
entity assembly.id: 1
entity assembly.chemical exchange state: no
entity assembly.conformational isomer: no
entity assembly.entity assembly name: lignin_cw_compound_3051
entity assembly.entity id: 1
entity assembly.entity label: lignin_cw_compound_3051
entity assembly.experimental data reported: yes
entity assembly.physical state: native

1,bmse010510,1
type: entity comp index
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entity comp index.entity id: 1
entity comp index.entry id: bmse010510
entity comp index.id: 1
entity comp index.comp id: 1
entity comp index.comp label: chem_comp_1

1,bmse010510,1
type: entity experimental src
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entity experimental src.entity experimental src list id: 1
entity experimental src.entry id: bmse010510
entity experimental src.id: 1
entity experimental src.citation id: 0
entity experimental src.entity chimera segment id: 0
entity experimental src.entity id: 1
entity experimental src.entity label: lignin_cw_compound_3051
entity experimental src.host org genus: Not applicable
entity experimental src.host org name common: unidentified
entity experimental src.host org scientific name: unidentified
entity experimental src.host org species: unidentified
entity experimental src.production method: chemical synthesis

bmse010510,1
type: entity experimental src list
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reference to entry: entry
entity experimental src list.entry id: bmse010510
entity experimental src list.id: 1
entity experimental src list.sf category: experimental_source
entity experimental src list.sf framecode: experimental_source

1,bmse010510,1
type: entity natural src
of datablock: info:bmrb.metabolomics/bmse010510
reference to entry: entry
entity natural src.entity natural src list id: 1
entity natural src.entry id: bmse010510
entity natural src.id: 1
entity natural src.citation id: 0
entity natural src.common: yes
entity natural src.entity chimera segment id: 0
entity natural src.entity id: 1
entity natural src.entity label: lignin_cw_compound_3051
entity natural src.genus: n/a
entity natural src.kingdom: Viridiplantae
entity natural src.ncbi taxonomy id: n/a
entity natural src.organism name common: n/a
entity natural src.organism name scientific: unidentified
entity natural src.species: n/a
entity natural src.superkingdom: Eukaryota
entity natural src.type: multiple natural sources

bmse010510,1
type: entity natural src list
of datablock: info:bmrb.metabolomics/bmse010510
reference to entry: entry
entity natural src list.entry id: bmse010510
entity natural src list.id: 1
entity natural src list.sf category: natural_source
entity natural src list.sf framecode: natural_source

bmse010510
type: entry
of datablock: info:bmrb.metabolomics/bmse010510
entry.id: bmse010510
entry.type: metabolite/natural product
entry.accession date: 2013-01-08Z
entry.bmrb internal directory name: lignin_cw_compound_3051
entry.doi: 10.13018/BMSE010510
entry.experimental method: NMR
entry.experimental method subtype: solution
entry.last release date: 2013-04-04Z
entry.nmr star version: 3.1.1.31
entry.original nmr star version: 3.1.0.46
entry.original release date: 2013-01-16Z
entry.origination: author
entry.sf category: entry_information
entry.sf framecode: entry_information
entry.submission date: 2009-05-25Z
entry.title: lignin_cw_compound_3051
entry.version type: update

doi:10.13018/BMSE010510

bmse010510,1
type: entry author
of datablock: info:bmrb.metabolomics/bmse010510
reference to entry: entry
entry author.entry id: bmse010510
entry author.ordinal: 1
entry author.family name: Ralph
entry author.given name: John
entry author.pdbx name: Ralph, J.

bmse010510,2
type: entry author
of datablock: info:bmrb.metabolomics/bmse010510
reference to entry: entry
entry author.entry id: bmse010510
entry author.ordinal: 2
entry author.family name: Ralph
entry author.given name: Sally
entry author.pdbx name: Ralph, S.

bmse010510,3
type: entry author
of datablock: info:bmrb.metabolomics/bmse010510
reference to entry: entry
entry author.entry id: bmse010510
entry author.ordinal: 3
entry author.family name: Kim
entry author.given name: Hoon
entry author.pdbx name: Kim, H.

bmse010510,1
type: entry src
of datablock: info:bmrb.metabolomics/bmse010510
reference to entry: entry
entry src.entry id: bmse010510
entry src.id: 1
entry src.organization full name: United States Department of Agriculture
entry src.organization initials: USDA
entry src.project name: NMR Database of Lignin and Cell Wall Model Compounds

bmse010510,1,1
type: experiment
of datablock: info:bmrb.metabolomics/bmse010510
experiment.entry id: bmse010510
experiment.experiment list id: 1
experiment.id: 1
experiment.chromatographic column id: 0
experiment.chromatographic system id: 0
experiment.emr instrument id: 0
experiment.fluorescence instrument id: 0
experiment.mass spectrometer id: 0
experiment.name: 1D 1H
experiment.nmr spectrometer id: 1
experiment.nmr spectrometer label: Bruker_360
experiment.nmr spectrometer probe id: 0
experiment.raw data flag: yes
experiment.sample condition list id: 1
experiment.sample condition list label: sample_conditions_1
experiment.sample id: 1
experiment.sample label: sample_1
experiment.sample state: isotropic

bmse010510,1,2
type: experiment
of datablock: info:bmrb.metabolomics/bmse010510
experiment.entry id: bmse010510
experiment.experiment list id: 1
experiment.id: 2
experiment.chromatographic column id: 0
experiment.chromatographic system id: 0
experiment.emr instrument id: 0
experiment.fluorescence instrument id: 0
experiment.mass spectrometer id: 0
experiment.name: 1D 13C
experiment.nmr spectrometer id: 1
experiment.nmr spectrometer label: Bruker_360
experiment.nmr spectrometer probe id: 0
experiment.raw data flag: yes
experiment.sample condition list id: 1
experiment.sample condition list label: sample_conditions_1
experiment.sample id: 1
experiment.sample label: sample_1
experiment.sample state: isotropic

bmse010510,1
type: experiment list
of datablock: info:bmrb.metabolomics/bmse010510
reference to entry: entry
experiment list.entry id: bmse010510
experiment list.id: 1
experiment list.sf category: experiment_list
experiment list.sf framecode: experiment_list

bmse010510,1
type: nmr spectrometer
of datablock: info:bmrb.metabolomics/bmse010510
reference to entry: entry
nmr spectrometer.entry id: bmse010510
nmr spectrometer.id: 1
nmr spectrometer.field strength: 360
nmr spectrometer.manufacturer: Bruker
nmr spectrometer.model: DRX
nmr spectrometer.sf category: NMR_spectrometer
nmr spectrometer.sf framecode: Bruker_360

bmse010510,1
type: release
of datablock: info:bmrb.metabolomics/bmse010510
reference to entry: entry
release.entry id: bmse010510
release.release number: 1
release.author: BMRB
release.date: 2013-01-16Z
release.detail: Original spectra from MMC
release.submission date: 2009-05-25Z
release.type: original

bmse010510,2
type: release
of datablock: info:bmrb.metabolomics/bmse010510
reference to entry: entry
release.entry id: bmse010510
release.release number: 2
release.author: BMRB
release.date: 2013-04-04Z
release.detail: Adding molecule category to chem_comp Details
release.submission date: 2009-05-25Z
release.type: update

bmse010510,3
type: release
of datablock: info:bmrb.metabolomics/bmse010510
reference to entry: entry
release.entry id: bmse010510
release.release number: 3
release.author: BMRB
release.date: 2017-10-11Z
release.detail: Remediated Experiment_file loop if present and standardized mol and png file tags.
release.submission date: 2017-10-11Z
release.type: update

bmse010510,4
type: release
of datablock: info:bmrb.metabolomics/bmse010510
reference to entry: entry
release.entry id: bmse010510
release.release number: 4
release.author: BMRB
release.date: 2018-07-09Z
release.detail: InChI numbering updated according to ALATIS
release.submission date: 2017-10-11Z
release.type: update

bmse010510,1
type: sample
of datablock: info:bmrb.metabolomics/bmse010510
reference to entry: entry
sample.entry id: bmse010510
sample.id: 1
sample.crystal grow method cit id: 0
sample.crystal grow seeding cit id: 0
sample.sf category: sample
sample.sf framecode: sample_1
sample.type: solution

bmse010510,1,1
type: sample component
of datablock: info:bmrb.metabolomics/bmse010510
sample component.entry id: bmse010510
sample component.id: 1
sample component.sample id: 1
sample component.assembly id: 1
sample component.concentration val: Saturated
sample component.entity id: 1
sample component.entity label: lignin_cw_compound_3051
sample component.isotopic labeling: natural abundance
sample component.mol common name: Unnamed
sample component.type: Solute
sample component.vendor: John Ralph Lab
sample component.vendor product code: n/a
sample component.vendor product name: Unnamed

bmse010510,2,1
type: sample component
of datablock: info:bmrb.metabolomics/bmse010510
sample component.entry id: bmse010510
sample component.id: 2
sample component.sample id: 1
sample component.assembly id: 1
sample component.concentration val: 100
sample component.concentration val units: %
sample component.entity id: 1
sample component.mol common name: Acetone
sample component.type: Solvent

bmse010510,1
type: sample condition list
of datablock: info:bmrb.metabolomics/bmse010510
reference to entry: entry
sample condition list.entry id: bmse010510
sample condition list.id: 1
sample condition list.sf category: sample_conditions
sample condition list.sf framecode: sample_conditions_1

bmse010510,1,temperature
type: sample condition variable
of datablock: info:bmrb.metabolomics/bmse010510
sample condition variable.entry id: bmse010510
sample condition variable.sample condition list id: 1
sample condition variable.type: temperature
sample condition variable.val: 297
sample condition variable.val units: K

bmse010510,1
type: software
of datablock: info:bmrb.metabolomics/bmse010510
reference to entry: entry
software.entry id: bmse010510
software.id: 1
software.name: X-WINNMR
software.sf category: software
software.sf framecode: software_1

bmse010510,1,Processing
type: task
of datablock: info:bmrb.metabolomics/bmse010510
task.entry id: bmse010510
task.software id: 1
task.task: Processing

bmse010510,Bruker,1
type: vendor
of datablock: info:bmrb.metabolomics/bmse010510
vendor.entry id: bmse010510
vendor.name: Bruker
vendor.software id: 1