info:bmrb.metabolomics/bmse010380
type: datablock
references: doi:10.13018/BMSE010380
title: G_8_O_4_-S
datablock name: bmse010380
has assembly category: assemblyCategory
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has software category: softwareCategory
has task category: taskCategory
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assembly.thiol state: not reported

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type: atom nomenclature
of datablock: info:bmrb.metabolomics/bmse010380
atom nomenclature.atom id: O27
atom nomenclature.comp id: 1
atom nomenclature.entry id: bmse010380
atom nomenclature.atom name: O27
atom nomenclature.naming system: BMRB

O28,1,bmse010380
type: atom nomenclature
of datablock: info:bmrb.metabolomics/bmse010380
atom nomenclature.atom id: O28
atom nomenclature.comp id: 1
atom nomenclature.entry id: bmse010380
atom nomenclature.atom name: O28
atom nomenclature.naming system: BMRB

O29,1,bmse010380
type: atom nomenclature
of datablock: info:bmrb.metabolomics/bmse010380
atom nomenclature.atom id: O29
atom nomenclature.comp id: 1
atom nomenclature.entry id: bmse010380
atom nomenclature.atom name: O29
atom nomenclature.naming system: BMRB

H30,1,bmse010380
type: atom nomenclature
of datablock: info:bmrb.metabolomics/bmse010380
atom nomenclature.atom id: H30
atom nomenclature.comp id: 1
atom nomenclature.entry id: bmse010380
atom nomenclature.atom name: H30
atom nomenclature.naming system: BMRB

H31,1,bmse010380
type: atom nomenclature
of datablock: info:bmrb.metabolomics/bmse010380
atom nomenclature.atom id: H31
atom nomenclature.comp id: 1
atom nomenclature.entry id: bmse010380
atom nomenclature.atom name: H31
atom nomenclature.naming system: BMRB

H32,1,bmse010380
type: atom nomenclature
of datablock: info:bmrb.metabolomics/bmse010380
atom nomenclature.atom id: H32
atom nomenclature.comp id: 1
atom nomenclature.entry id: bmse010380
atom nomenclature.atom name: H32
atom nomenclature.naming system: BMRB

H33,1,bmse010380
type: atom nomenclature
of datablock: info:bmrb.metabolomics/bmse010380
atom nomenclature.atom id: H33
atom nomenclature.comp id: 1
atom nomenclature.entry id: bmse010380
atom nomenclature.atom name: H33
atom nomenclature.naming system: BMRB

H34,1,bmse010380
type: atom nomenclature
of datablock: info:bmrb.metabolomics/bmse010380
atom nomenclature.atom id: H34
atom nomenclature.comp id: 1
atom nomenclature.entry id: bmse010380
atom nomenclature.atom name: H34
atom nomenclature.naming system: BMRB

H35,1,bmse010380
type: atom nomenclature
of datablock: info:bmrb.metabolomics/bmse010380
atom nomenclature.atom id: H35
atom nomenclature.comp id: 1
atom nomenclature.entry id: bmse010380
atom nomenclature.atom name: H35
atom nomenclature.naming system: BMRB

H36,1,bmse010380
type: atom nomenclature
of datablock: info:bmrb.metabolomics/bmse010380
atom nomenclature.atom id: H36
atom nomenclature.comp id: 1
atom nomenclature.entry id: bmse010380
atom nomenclature.atom name: H36
atom nomenclature.naming system: BMRB

H37,1,bmse010380
type: atom nomenclature
of datablock: info:bmrb.metabolomics/bmse010380
atom nomenclature.atom id: H37
atom nomenclature.comp id: 1
atom nomenclature.entry id: bmse010380
atom nomenclature.atom name: H37
atom nomenclature.naming system: BMRB

H38,1,bmse010380
type: atom nomenclature
of datablock: info:bmrb.metabolomics/bmse010380
atom nomenclature.atom id: H38
atom nomenclature.comp id: 1
atom nomenclature.entry id: bmse010380
atom nomenclature.atom name: H38
atom nomenclature.naming system: BMRB

H39,1,bmse010380
type: atom nomenclature
of datablock: info:bmrb.metabolomics/bmse010380
atom nomenclature.atom id: H39
atom nomenclature.comp id: 1
atom nomenclature.entry id: bmse010380
atom nomenclature.atom name: H39
atom nomenclature.naming system: BMRB

H40,1,bmse010380
type: atom nomenclature
of datablock: info:bmrb.metabolomics/bmse010380
atom nomenclature.atom id: H40
atom nomenclature.comp id: 1
atom nomenclature.entry id: bmse010380
atom nomenclature.atom name: H40
atom nomenclature.naming system: BMRB

H41,1,bmse010380
type: atom nomenclature
of datablock: info:bmrb.metabolomics/bmse010380
atom nomenclature.atom id: H41
atom nomenclature.comp id: 1
atom nomenclature.entry id: bmse010380
atom nomenclature.atom name: H41
atom nomenclature.naming system: BMRB

H42,1,bmse010380
type: atom nomenclature
of datablock: info:bmrb.metabolomics/bmse010380
atom nomenclature.atom id: H42
atom nomenclature.comp id: 1
atom nomenclature.entry id: bmse010380
atom nomenclature.atom name: H42
atom nomenclature.naming system: BMRB

H43,1,bmse010380
type: atom nomenclature
of datablock: info:bmrb.metabolomics/bmse010380
atom nomenclature.atom id: H43
atom nomenclature.comp id: 1
atom nomenclature.entry id: bmse010380
atom nomenclature.atom name: H43
atom nomenclature.naming system: BMRB

H44,1,bmse010380
type: atom nomenclature
of datablock: info:bmrb.metabolomics/bmse010380
atom nomenclature.atom id: H44
atom nomenclature.comp id: 1
atom nomenclature.entry id: bmse010380
atom nomenclature.atom name: H44
atom nomenclature.naming system: BMRB

H45,1,bmse010380
type: atom nomenclature
of datablock: info:bmrb.metabolomics/bmse010380
atom nomenclature.atom id: H45
atom nomenclature.comp id: 1
atom nomenclature.entry id: bmse010380
atom nomenclature.atom name: H45
atom nomenclature.naming system: BMRB

H46,1,bmse010380
type: atom nomenclature
of datablock: info:bmrb.metabolomics/bmse010380
atom nomenclature.atom id: H46
atom nomenclature.comp id: 1
atom nomenclature.entry id: bmse010380
atom nomenclature.atom name: H46
atom nomenclature.naming system: BMRB

H47,1,bmse010380
type: atom nomenclature
of datablock: info:bmrb.metabolomics/bmse010380
atom nomenclature.atom id: H47
atom nomenclature.comp id: 1
atom nomenclature.entry id: bmse010380
atom nomenclature.atom name: H47
atom nomenclature.naming system: BMRB

H48,1,bmse010380
type: atom nomenclature
of datablock: info:bmrb.metabolomics/bmse010380
atom nomenclature.atom id: H48
atom nomenclature.comp id: 1
atom nomenclature.entry id: bmse010380
atom nomenclature.atom name: H48
atom nomenclature.naming system: BMRB

H49,1,bmse010380
type: atom nomenclature
of datablock: info:bmrb.metabolomics/bmse010380
atom nomenclature.atom id: H49
atom nomenclature.comp id: 1
atom nomenclature.entry id: bmse010380
atom nomenclature.atom name: H49
atom nomenclature.naming system: BMRB

H50,1,bmse010380
type: atom nomenclature
of datablock: info:bmrb.metabolomics/bmse010380
atom nomenclature.atom id: H50
atom nomenclature.comp id: 1
atom nomenclature.entry id: bmse010380
atom nomenclature.atom name: H50
atom nomenclature.naming system: BMRB

H51,1,bmse010380
type: atom nomenclature
of datablock: info:bmrb.metabolomics/bmse010380
atom nomenclature.atom id: H51
atom nomenclature.comp id: 1
atom nomenclature.entry id: bmse010380
atom nomenclature.atom name: H51
atom nomenclature.naming system: BMRB

H52,1,bmse010380
type: atom nomenclature
of datablock: info:bmrb.metabolomics/bmse010380
atom nomenclature.atom id: H52
atom nomenclature.comp id: 1
atom nomenclature.entry id: bmse010380
atom nomenclature.atom name: H52
atom nomenclature.naming system: BMRB

H53,1,bmse010380
type: atom nomenclature
of datablock: info:bmrb.metabolomics/bmse010380
atom nomenclature.atom id: H53
atom nomenclature.comp id: 1
atom nomenclature.entry id: bmse010380
atom nomenclature.atom name: H53
atom nomenclature.naming system: BMRB

H54,1,bmse010380
type: atom nomenclature
of datablock: info:bmrb.metabolomics/bmse010380
atom nomenclature.atom id: H54
atom nomenclature.comp id: 1
atom nomenclature.entry id: bmse010380
atom nomenclature.atom name: H54
atom nomenclature.naming system: BMRB

H55,1,bmse010380
type: atom nomenclature
of datablock: info:bmrb.metabolomics/bmse010380
atom nomenclature.atom id: H55
atom nomenclature.comp id: 1
atom nomenclature.entry id: bmse010380
atom nomenclature.atom name: H55
atom nomenclature.naming system: BMRB

bmse010380,1
type: chem comp
of datablock: info:bmrb.metabolomics/bmse010380
reference to entry: entry
chem comp.entry id: bmse010380
chem comp.id: 1
chem comp.aromatic: yes
chem comp.details: b-O-4 Dimers, 3-Carbon Sidechain
chem comp.formula: C21 H26 O8
chem comp.formula mono iso wt 13c: 427.2332
chem comp.formula mono iso wt 13c 15n: 427.2332
chem comp.formula mono iso wt 15n: 406.1628
chem comp.formula mono iso wt nat: 406.1628
chem comp.formula weight: 406.4263
chem comp.image file format: png
chem comp.image file name: bmse010380.png
chem comp.inchi code: InChI=1/C21H26O8/c1-26-16-11-14(6-7-15(16)24)20(25)19(12-23)29-21-17(27-2)9-13(5-4-8-22)10-18(21)28-3/h4-7,9-11,19-20,22-25H,8,12H2,1-3H3/b5-4+
chem comp.name: G-(8-O-4)-S
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: bmse010380.mol
chem comp.type: NON-POLYMER

C1,1,bmse010380
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010380
reference to entry: entry
chem comp atom.atom id: C1
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010380
chem comp atom.drawing 2d coord x: 399.7072
chem comp atom.drawing 2d coord y: 294.0000
chem comp atom.pdbx ordinal: 1
chem comp atom.type symbol: C

C2,1,bmse010380
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010380
reference to entry: entry
chem comp atom.atom id: C2
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010380
chem comp atom.drawing 2d coord x: 150.2928
chem comp atom.drawing 2d coord y: 182.0000
chem comp atom.pdbx ordinal: 2
chem comp atom.type symbol: C

C3,1,bmse010380
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010380
reference to entry: entry
chem comp atom.atom id: C3
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010380
chem comp atom.drawing 2d coord x: 316.5712
chem comp atom.drawing 2d coord y: 182.0000
chem comp atom.pdbx ordinal: 3
chem comp atom.type symbol: C

C4,1,bmse010380
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010380
reference to entry: entry
chem comp atom.atom id: C4
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010380
chem comp atom.drawing 2d coord x: 205.7200
chem comp atom.drawing 2d coord y: 86.0000
chem comp atom.pdbx ordinal: 4
chem comp atom.type symbol: C

C5,1,bmse010380
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010380
reference to entry: entry
chem comp atom.atom id: C5
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010380
chem comp atom.drawing 2d coord x: 233.4320
chem comp atom.drawing 2d coord y: 102.0000
chem comp atom.pdbx ordinal: 5
chem comp atom.type symbol: C

C6,1,bmse010380
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010380
reference to entry: entry
chem comp atom.atom id: C6
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010380
chem comp atom.drawing 2d coord x: 288.8560
chem comp atom.drawing 2d coord y: 326.0000
chem comp atom.pdbx ordinal: 6
chem comp atom.type symbol: C

C7,1,bmse010380
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010380
reference to entry: entry
chem comp atom.atom id: C7
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010380
chem comp atom.drawing 2d coord x: 316.5712
chem comp atom.drawing 2d coord y: 342.0000
chem comp atom.pdbx ordinal: 7
chem comp atom.type symbol: C

C8,1,bmse010380
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010380
reference to entry: entry
chem comp atom.atom id: C8
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010380
chem comp atom.drawing 2d coord x: 205.7200
chem comp atom.drawing 2d coord y: 54.0000
chem comp atom.pdbx ordinal: 8
chem comp atom.type symbol: C

C9,1,bmse010380
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010380
reference to entry: entry
chem comp atom.atom id: C9
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010380
chem comp atom.drawing 2d coord x: 205.7200
chem comp atom.drawing 2d coord y: 150.0000
chem comp atom.pdbx ordinal: 9
chem comp atom.type symbol: C

C10,1,bmse010380
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010380
reference to entry: entry
chem comp atom.atom id: C10
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010380
chem comp atom.drawing 2d coord x: 261.1440
chem comp atom.drawing 2d coord y: 150.0000
chem comp atom.pdbx ordinal: 10
chem comp atom.type symbol: C

C11,1,bmse010380
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010380
reference to entry: entry
chem comp atom.atom id: C11
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010380
chem comp atom.drawing 2d coord x: 316.5712
chem comp atom.drawing 2d coord y: 278.0000
chem comp atom.pdbx ordinal: 11
chem comp atom.type symbol: C

C12,1,bmse010380
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010380
reference to entry: entry
chem comp atom.atom id: C12
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010380
chem comp atom.drawing 2d coord x: 288.8560
chem comp atom.drawing 2d coord y: 230.0000
chem comp atom.pdbx ordinal: 12
chem comp atom.type symbol: C

C13,1,bmse010380
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010380
reference to entry: entry
chem comp atom.atom id: C13
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010380
chem comp atom.drawing 2d coord x: 233.4320
chem comp atom.drawing 2d coord y: 134.0000
chem comp atom.pdbx ordinal: 13
chem comp atom.type symbol: C

C14,1,bmse010380
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010380
reference to entry: entry
chem comp atom.atom id: C14
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010380
chem comp atom.drawing 2d coord x: 288.8560
chem comp atom.drawing 2d coord y: 294.0000
chem comp atom.pdbx ordinal: 14
chem comp atom.type symbol: C

C15,1,bmse010380
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010380
reference to entry: entry
chem comp atom.atom id: C15
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010380
chem comp atom.drawing 2d coord x: 344.2832
chem comp atom.drawing 2d coord y: 326.0000
chem comp atom.pdbx ordinal: 15
chem comp atom.type symbol: C

C16,1,bmse010380
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010380
reference to entry: entry
chem comp atom.atom id: C16
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010380
chem comp atom.drawing 2d coord x: 344.2832
chem comp atom.drawing 2d coord y: 294.0000
chem comp atom.pdbx ordinal: 16
chem comp atom.type symbol: C

C17,1,bmse010380
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010380
reference to entry: entry
chem comp atom.atom id: C17
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010380
chem comp atom.drawing 2d coord x: 205.7200
chem comp atom.drawing 2d coord y: 182.0000
chem comp atom.pdbx ordinal: 17
chem comp atom.type symbol: C

C18,1,bmse010380
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010380
reference to entry: entry
chem comp atom.atom id: C18
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010380
chem comp atom.drawing 2d coord x: 261.1440
chem comp atom.drawing 2d coord y: 182.0000
chem comp atom.pdbx ordinal: 18
chem comp atom.type symbol: C

C19,1,bmse010380
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010380
reference to entry: entry
chem comp atom.atom id: C19
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010380
chem comp atom.drawing 2d coord x: 261.1440
chem comp atom.drawing 2d coord y: 246.0000
chem comp atom.pdbx ordinal: 19
chem comp atom.type symbol: C

C20,1,bmse010380
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010380
reference to entry: entry
chem comp atom.atom id: C20
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010380
chem comp atom.drawing 2d coord x: 261.1440
chem comp atom.drawing 2d coord y: 278.0000
chem comp atom.pdbx ordinal: 20
chem comp atom.type symbol: C

C21,1,bmse010380
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010380
reference to entry: entry
chem comp atom.atom id: C21
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010380
chem comp atom.drawing 2d coord x: 233.4320
chem comp atom.drawing 2d coord y: 198.0000
chem comp atom.pdbx ordinal: 21
chem comp atom.type symbol: C

O22,1,bmse010380
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010380
reference to entry: entry
chem comp atom.atom id: O22
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010380
chem comp atom.drawing 2d coord x: 178.0048
chem comp atom.drawing 2d coord y: 38.0000
chem comp atom.pdbx ordinal: 22
chem comp atom.type symbol: O

O23,1,bmse010380
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010380
reference to entry: entry
chem comp atom.atom id: O23
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010380
chem comp atom.drawing 2d coord x: 316.5712
chem comp atom.drawing 2d coord y: 246.0000
chem comp atom.pdbx ordinal: 23
chem comp atom.type symbol: O

O24,1,bmse010380
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010380
reference to entry: entry
chem comp atom.atom id: O24
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010380
chem comp atom.drawing 2d coord x: 371.9952
chem comp atom.drawing 2d coord y: 342.0000
chem comp atom.pdbx ordinal: 24
chem comp atom.type symbol: O

O25,1,bmse010380
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010380
reference to entry: entry
chem comp atom.atom id: O25
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010380
chem comp atom.drawing 2d coord x: 233.4320
chem comp atom.drawing 2d coord y: 294.0000
chem comp atom.pdbx ordinal: 25
chem comp atom.type symbol: O

O26,1,bmse010380
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010380
reference to entry: entry
chem comp atom.atom id: O26
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010380
chem comp atom.drawing 2d coord x: 371.9952
chem comp atom.drawing 2d coord y: 278.0000
chem comp atom.pdbx ordinal: 26
chem comp atom.type symbol: O

O27,1,bmse010380
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010380
reference to entry: entry
chem comp atom.atom id: O27
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010380
chem comp atom.drawing 2d coord x: 178.0048
chem comp atom.drawing 2d coord y: 198.0000
chem comp atom.pdbx ordinal: 27
chem comp atom.type symbol: O

O28,1,bmse010380
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010380
reference to entry: entry
chem comp atom.atom id: O28
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010380
chem comp atom.drawing 2d coord x: 288.8560
chem comp atom.drawing 2d coord y: 198.0000
chem comp atom.pdbx ordinal: 28
chem comp atom.type symbol: O

O29,1,bmse010380
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010380
reference to entry: entry
chem comp atom.atom id: O29
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010380
chem comp atom.drawing 2d coord x: 233.4320
chem comp atom.drawing 2d coord y: 230.0000
chem comp atom.pdbx ordinal: 29
chem comp atom.type symbol: O

H30,1,bmse010380
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010380
reference to entry: entry
chem comp atom.atom id: H30
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010380
chem comp atom.auth atom id: A3OMe
chem comp atom.drawing 2d coord x: 409.6274
chem comp atom.drawing 2d coord y: 276.8182
chem comp atom.pdbx ordinal: 30
chem comp atom.type symbol: H

H31,1,bmse010380
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010380
reference to entry: entry
chem comp atom.atom id: H31
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010380
chem comp atom.auth atom id: A3OMe
chem comp atom.drawing 2d coord x: 416.8890
chem comp atom.drawing 2d coord y: 303.9202
chem comp atom.pdbx ordinal: 31
chem comp atom.type symbol: H

H32,1,bmse010380
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010380
reference to entry: entry
chem comp atom.atom id: H32
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010380
chem comp atom.auth atom id: A3OMe
chem comp atom.drawing 2d coord x: 389.7870
chem comp atom.drawing 2d coord y: 311.1818
chem comp atom.pdbx ordinal: 32
chem comp atom.type symbol: H

H33,1,bmse010380
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010380
reference to entry: entry
chem comp atom.atom id: H33
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010380
chem comp atom.auth atom id: B3OMe
chem comp atom.drawing 2d coord x: 140.3726
chem comp atom.drawing 2d coord y: 199.1818
chem comp atom.pdbx ordinal: 33
chem comp atom.type symbol: H

H34,1,bmse010380
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010380
reference to entry: entry
chem comp atom.atom id: H34
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010380
chem comp atom.auth atom id: B3OMe
chem comp atom.drawing 2d coord x: 133.1110
chem comp atom.drawing 2d coord y: 172.0798
chem comp atom.pdbx ordinal: 34
chem comp atom.type symbol: H

H35,1,bmse010380
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010380
reference to entry: entry
chem comp atom.atom id: H35
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010380
chem comp atom.auth atom id: B3OMe
chem comp atom.drawing 2d coord x: 160.2130
chem comp atom.drawing 2d coord y: 164.8182
chem comp atom.pdbx ordinal: 35
chem comp atom.type symbol: H

H36,1,bmse010380
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010380
reference to entry: entry
chem comp atom.atom id: H36
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010380
chem comp atom.auth atom id: B3OMe
chem comp atom.drawing 2d coord x: 306.6519
chem comp atom.drawing 2d coord y: 164.8177
chem comp atom.pdbx ordinal: 36
chem comp atom.type symbol: H

H37,1,bmse010380
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010380
reference to entry: entry
chem comp atom.atom id: H37
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010380
chem comp atom.auth atom id: B3OMe
chem comp atom.drawing 2d coord x: 333.7535
chem comp atom.drawing 2d coord y: 172.0806
chem comp atom.pdbx ordinal: 37
chem comp atom.type symbol: H

H38,1,bmse010380
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010380
reference to entry: entry
chem comp atom.atom id: H38
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010380
chem comp atom.auth atom id: B3OMe
chem comp atom.drawing 2d coord x: 326.4905
chem comp atom.drawing 2d coord y: 199.1823
chem comp atom.pdbx ordinal: 38
chem comp atom.type symbol: H

H39,1,bmse010380
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010380
reference to entry: entry
chem comp atom.atom id: H39
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010380
chem comp atom.auth atom id: BB
chem comp atom.drawing 2d coord x: 188.5380
chem comp atom.drawing 2d coord y: 95.9199
chem comp atom.pdbx ordinal: 39
chem comp atom.type symbol: H

H40,1,bmse010380
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010380
reference to entry: entry
chem comp atom.atom id: H40
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010380
chem comp atom.auth atom id: BA
chem comp atom.drawing 2d coord x: 250.6140
chem comp atom.drawing 2d coord y: 92.0801
chem comp atom.pdbx ordinal: 40
chem comp atom.type symbol: H

H41,1,bmse010380
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010380
reference to entry: entry
chem comp atom.atom id: H41
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010380
chem comp atom.auth atom id: A6
chem comp atom.drawing 2d coord x: 271.6742
chem comp atom.drawing 2d coord y: 335.9203
chem comp atom.pdbx ordinal: 41
chem comp atom.type symbol: H

H42,1,bmse010380
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010380
reference to entry: entry
chem comp atom.atom id: H42
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010380
chem comp atom.auth atom id: A5
chem comp atom.drawing 2d coord x: 316.5717
chem comp atom.drawing 2d coord y: 361.8400
chem comp atom.pdbx ordinal: 42
chem comp atom.type symbol: H

H43,1,bmse010380
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010380
reference to entry: entry
chem comp atom.atom id: H43
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010380
chem comp atom.auth atom id: BG
chem comp atom.drawing 2d coord x: 212.5052
chem comp atom.drawing 2d coord y: 35.3563
chem comp atom.pdbx ordinal: 43
chem comp atom.type symbol: H

H44,1,bmse010380
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010380
reference to entry: entry
chem comp atom.atom id: H44
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010380
chem comp atom.auth atom id: BG
chem comp atom.drawing 2d coord x: 225.2586
chem comp atom.drawing 2d coord y: 57.4449
chem comp atom.pdbx ordinal: 44
chem comp atom.type symbol: H

H45,1,bmse010380
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010380
reference to entry: entry
chem comp atom.atom id: H45
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010380
chem comp atom.auth atom id: B2
chem comp atom.drawing 2d coord x: 188.5380
chem comp atom.drawing 2d coord y: 140.0801
chem comp atom.pdbx ordinal: 45
chem comp atom.type symbol: H

H46,1,bmse010380
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010380
reference to entry: entry
chem comp atom.atom id: H46
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010380
chem comp atom.auth atom id: B6
chem comp atom.drawing 2d coord x: 278.3260
chem comp atom.drawing 2d coord y: 140.0801
chem comp atom.pdbx ordinal: 46
chem comp atom.type symbol: H

H47,1,bmse010380
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010380
reference to entry: entry
chem comp atom.atom id: H47
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010380
chem comp atom.drawing 2d coord x: 316.5717
chem comp atom.drawing 2d coord y: 258.1600
chem comp atom.pdbx ordinal: 47
chem comp atom.type symbol: H

H48,1,bmse010380
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010380
reference to entry: entry
chem comp atom.atom id: H48
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010380
chem comp atom.auth atom id: AG
chem comp atom.drawing 2d coord x: 276.1028
chem comp atom.drawing 2d coord y: 214.8020
chem comp atom.pdbx ordinal: 48
chem comp atom.type symbol: H

H49,1,bmse010380
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010380
reference to entry: entry
chem comp atom.atom id: H49
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010380
chem comp atom.auth atom id: AG
chem comp atom.drawing 2d coord x: 301.6085
chem comp atom.drawing 2d coord y: 214.8013
chem comp atom.pdbx ordinal: 49
chem comp atom.type symbol: H

H50,1,bmse010380
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010380
reference to entry: entry
chem comp atom.atom id: H50
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010380
chem comp atom.drawing 2d coord x: 243.9620
chem comp atom.drawing 2d coord y: 255.9199
chem comp atom.pdbx ordinal: 50
chem comp atom.type symbol: H

H51,1,bmse010380
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010380
reference to entry: entry
chem comp atom.atom id: H51
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010380
chem comp atom.drawing 2d coord x: 243.9620
chem comp atom.drawing 2d coord y: 268.0801
chem comp atom.pdbx ordinal: 51
chem comp atom.type symbol: H

H52,1,bmse010380
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010380
reference to entry: entry
chem comp atom.atom id: H52
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010380
chem comp atom.drawing 2d coord x: 160.8232
chem comp atom.drawing 2d coord y: 47.9206
chem comp atom.pdbx ordinal: 52
chem comp atom.type symbol: H

H53,1,bmse010380
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010380
reference to entry: entry
chem comp atom.atom id: H53
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010380
chem comp atom.auth atom id: AA-OH
chem comp atom.drawing 2d coord x: 333.7528
chem comp atom.drawing 2d coord y: 236.0794
chem comp atom.pdbx ordinal: 53
chem comp atom.type symbol: H

H54,1,bmse010380
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010380
reference to entry: entry
chem comp atom.atom id: H54
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010380
chem comp atom.auth atom id: A4-OH
chem comp atom.drawing 2d coord x: 389.1773
chem comp atom.drawing 2d coord y: 332.0802
chem comp atom.pdbx ordinal: 54
chem comp atom.type symbol: H

H55,1,bmse010380
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010380
reference to entry: entry
chem comp atom.atom id: H55
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010380
chem comp atom.drawing 2d coord x: 233.4323
chem comp atom.drawing 2d coord y: 313.8400
chem comp atom.pdbx ordinal: 55
chem comp atom.type symbol: H

1,bmse010380,1
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010380
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010380
chem comp bond.id: 1
chem comp bond.atom id 1: C1
chem comp bond.atom id 2: O26
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010380,2
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010380
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010380
chem comp bond.id: 2
chem comp bond.atom id 1: C2
chem comp bond.atom id 2: O27
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010380,3
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010380
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010380
chem comp bond.id: 3
chem comp bond.atom id 1: C3
chem comp bond.atom id 2: O28
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010380,4
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010380
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010380
chem comp bond.id: 4
chem comp bond.atom id 1: C4
chem comp bond.atom id 2: C5
chem comp bond.type: covalent
chem comp bond.value order: DOUB

1,bmse010380,5
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010380
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010380
chem comp bond.id: 5
chem comp bond.atom id 1: C4
chem comp bond.atom id 2: C8
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010380,6
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010380
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010380
chem comp bond.id: 6
chem comp bond.atom id 1: C5
chem comp bond.atom id 2: C13
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010380,7
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010380
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010380
chem comp bond.id: 7
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,bmse010380,8
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010380
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010380
chem comp bond.id: 8
chem comp bond.atom id 1: C6
chem comp bond.atom id 2: C14
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010380,9
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010380
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010380
chem comp bond.id: 9
chem comp bond.atom id 1: C7
chem comp bond.atom id 2: C15
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010380,10
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010380
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010380
chem comp bond.id: 10
chem comp bond.atom id 1: C8
chem comp bond.atom id 2: O22
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010380,11
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010380
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010380
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: DOUB

1,bmse010380,12
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010380
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010380
chem comp bond.id: 12
chem comp bond.atom id 1: C9
chem comp bond.atom id 2: C17
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010380,13
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010380
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010380
chem comp bond.id: 13
chem comp bond.atom id 1: C10
chem comp bond.atom id 2: C13
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010380,14
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010380
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010380
chem comp bond.id: 14
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,bmse010380,15
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010380
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010380
chem comp bond.id: 15
chem comp bond.atom id 1: C11
chem comp bond.atom id 2: C14
chem comp bond.type: covalent
chem comp bond.value order: DOUB

1,bmse010380,16
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010380
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010380
chem comp bond.id: 16
chem comp bond.atom id 1: C11
chem comp bond.atom id 2: C16
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010380,17
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010380
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010380
chem comp bond.id: 17
chem comp bond.atom id 1: C12
chem comp bond.atom id 2: C19
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010380,18
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010380
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010380
chem comp bond.id: 18
chem comp bond.atom id 1: C12
chem comp bond.atom id 2: O23
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010380,19
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010380
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010380
chem comp bond.id: 19
chem comp bond.atom id 1: C14
chem comp bond.atom id 2: C20
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010380,20
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010380
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010380
chem comp bond.id: 20
chem comp bond.atom id 1: C15
chem comp bond.atom id 2: C16
chem comp bond.type: covalent
chem comp bond.value order: DOUB

1,bmse010380,21
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010380
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010380
chem comp bond.id: 21
chem comp bond.atom id 1: C15
chem comp bond.atom id 2: O24
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010380,22
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010380
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010380
chem comp bond.id: 22
chem comp bond.atom id 1: C16
chem comp bond.atom id 2: O26
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010380,23
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010380
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010380
chem comp bond.id: 23
chem comp bond.atom id 1: C17
chem comp bond.atom id 2: C21
chem comp bond.type: covalent
chem comp bond.value order: DOUB

1,bmse010380,24
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010380
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010380
chem comp bond.id: 24
chem comp bond.atom id 1: C17
chem comp bond.atom id 2: O27
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010380,25
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010380
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010380
chem comp bond.id: 25
chem comp bond.atom id 1: C18
chem comp bond.atom id 2: C21
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010380,26
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010380
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010380
chem comp bond.id: 26
chem comp bond.atom id 1: C18
chem comp bond.atom id 2: O28
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010380,27
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010380
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010380
chem comp bond.id: 27
chem comp bond.atom id 1: C19
chem comp bond.atom id 2: C20
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010380,28
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010380
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010380
chem comp bond.id: 28
chem comp bond.atom id 1: C19
chem comp bond.atom id 2: O29
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010380,29
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010380
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010380
chem comp bond.id: 29
chem comp bond.atom id 1: C20
chem comp bond.atom id 2: O25
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010380,30
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010380
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010380
chem comp bond.id: 30
chem comp bond.atom id 1: C21
chem comp bond.atom id 2: O29
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010380,31
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010380
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010380
chem comp bond.id: 31
chem comp bond.atom id 1: C1
chem comp bond.atom id 2: H30
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010380,32
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010380
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010380
chem comp bond.id: 32
chem comp bond.atom id 1: C1
chem comp bond.atom id 2: H31
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010380,33
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010380
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010380
chem comp bond.id: 33
chem comp bond.atom id 1: C1
chem comp bond.atom id 2: H32
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010380,34
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010380
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010380
chem comp bond.id: 34
chem comp bond.atom id 1: C2
chem comp bond.atom id 2: H33
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010380,35
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010380
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010380
chem comp bond.id: 35
chem comp bond.atom id 1: C2
chem comp bond.atom id 2: H34
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010380,36
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010380
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010380
chem comp bond.id: 36
chem comp bond.atom id 1: C2
chem comp bond.atom id 2: H35
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010380,37
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010380
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010380
chem comp bond.id: 37
chem comp bond.atom id 1: C3
chem comp bond.atom id 2: H36
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010380,38
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010380
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010380
chem comp bond.id: 38
chem comp bond.atom id 1: C3
chem comp bond.atom id 2: H37
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010380,39
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010380
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010380
chem comp bond.id: 39
chem comp bond.atom id 1: C3
chem comp bond.atom id 2: H38
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010380,40
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010380
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010380
chem comp bond.id: 40
chem comp bond.atom id 1: C4
chem comp bond.atom id 2: H39
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010380,41
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010380
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010380
chem comp bond.id: 41
chem comp bond.atom id 1: C5
chem comp bond.atom id 2: H40
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010380,42
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010380
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010380
chem comp bond.id: 42
chem comp bond.atom id 1: C6
chem comp bond.atom id 2: H41
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010380,43
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010380
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010380
chem comp bond.id: 43
chem comp bond.atom id 1: C7
chem comp bond.atom id 2: H42
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010380,44
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1,bmse010380,threo-1-(4-hydroxy-3-methoxy-phenyl)-2-[2,abbreviation
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111678088,1,PubChem,bmse010380
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pubchem.substance:111678088

3067,1,USDA NMR database,bmse010380
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1,H,1,bmse010380,Acetone-d6
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bmse010380,1
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bmse010380,1
type: citation
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citation.entry id: bmse010380
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,bmse010380,1
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bmse010380,assigned chemical shifts
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bmse010380,1H chemical shifts
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bmse010380,1
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entity.entry id: bmse010380
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entity.ambiguous chem comp sites: no
entity.ambiguous conformational states: no
entity.name: G-(8-O-4)-S
entity.nstd chirality: no
entity.nstd linkage: no
entity.nstd monomer: no
entity.paramagnetic: no
entity.parent entity id: 0
entity.sf category: entity
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entity.thiol state: not reported
entity.type: non-polymer

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entity experimental src.entity label: G-(8-O-4)-S
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

bmse010380,1
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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

bmse010380,1
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bmse010380
type: entry
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entry.id: bmse010380
entry.type: metabolite/natural product
entry.accession date: 2009-09-21Z
entry.bmrb internal directory name: G_8_O_4_-S
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
entry.original release date: 2010-02-07Z
entry.origination: author
entry.sf category: entry_information
entry.sf framecode: entry_information
entry.submission date: 2009-05-25Z
entry.title: G_8_O_4_-S
entry.version type: update

bmse010380,1
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entry author.entry id: bmse010380
entry author.ordinal: 1
entry author.family name: Kim
entry author.first initial: H.
entry author.given name: Hoon
entry author.pdbx name: Kim, H.

bmse010380,2
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entry author.entry id: bmse010380
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bmse010380,3
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entry author.entry id: bmse010380
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entry author.family name: Ralph
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bmse010380,1
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entry src.entry id: bmse010380
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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

bmse010380,1,1
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bmse010380,1
type: release
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release.entry id: bmse010380
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release.author: Author
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bmse010380,2
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release.entry id: bmse010380
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release.date: 2010-10-07Z
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release.type: update

bmse010380,3
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bmse010380,4
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release.entry id: bmse010380
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bmse010380,5
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bmse010380,6
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release.entry id: bmse010380
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release.date: 2011-09-08Z
release.detail: Brought up to date with latest Dictionary
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bmse010380,7
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release.entry id: bmse010380
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bmse010380,8
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release.entry id: bmse010380
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bmse010380,9
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release.entry id: bmse010380
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release.author: BMRB
release.date: 2012-02-23Z
release.detail: Set Raw_data_flag to no, since there are no raw data
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release.type: update

bmse010380,10
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bmse010380,11
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release.entry id: bmse010380
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release.author: BMRB
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bmse010380,12
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release.date: 2017-10-11Z
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bmse010380,1
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sample component.mol common name: G-(8-O-4)-S
sample component.type: Solute
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bmse010380,2,1
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bmse010380,1
type: sample condition list
of datablock: info:bmrb.metabolomics/bmse010380
reference to entry: entry
sample condition list.entry id: bmse010380
sample condition list.id: 1
sample condition list.sf category: sample_conditions
sample condition list.sf framecode: sample_conditions_1

bmse010380,1,pH
type: sample condition variable
of datablock: info:bmrb.metabolomics/bmse010380
sample condition variable.entry id: bmse010380
sample condition variable.sample condition list id: 1
sample condition variable.type: pH
sample condition variable.val: n/a
sample condition variable.val units: pH

bmse010380,1,temperature
type: sample condition variable
of datablock: info:bmrb.metabolomics/bmse010380
sample condition variable.entry id: bmse010380
sample condition variable.sample condition list id: 1
sample condition variable.type: temperature
sample condition variable.val: 297
sample condition variable.val units: K

bmse010380,1
type: software
of datablock: info:bmrb.metabolomics/bmse010380
reference to entry: entry
software.entry id: bmse010380
software.id: 1
software.name: X-WINNMR
software.sf category: software
software.sf framecode: software_1

bmse010380,1,Processing
type: task
of datablock: info:bmrb.metabolomics/bmse010380
task.entry id: bmse010380
task.software id: 1
task.task: Processing

bmse010380,Bruker,1
type: vendor
of datablock: info:bmrb.metabolomics/bmse010380
vendor.entry id: bmse010380
vendor.name: Bruker
vendor.software id: 1