info:bmrb.metabolomics/bmse010036
type: datablock
references: doi:10.13018/BMSE010036
title: lignin_cw_compound_1003
datablock name: bmse010036
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doi:10.13018/BMSE010036
label: info:doi/10.13018/BMSE010036

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atom nomenclature.naming system: ALATIS

C4,1,bmse010036
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atom nomenclature.naming system: ALATIS

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C7,1,bmse010036
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C16,1,bmse010036
type: atom nomenclature
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atom nomenclature.naming system: ALATIS

C17,1,bmse010036
type: atom nomenclature
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type: atom nomenclature
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type: atom nomenclature
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C21,1,bmse010036
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C22,1,bmse010036
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C23,1,bmse010036
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C24,1,bmse010036
type: atom nomenclature
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C25,1,bmse010036
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C26,1,bmse010036
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C27,1,bmse010036
type: atom nomenclature
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atom nomenclature.entry id: bmse010036
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atom nomenclature.naming system: ALATIS

O28,1,bmse010036
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atom nomenclature.naming system: ALATIS

O29,1,bmse010036
type: atom nomenclature
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atom nomenclature.naming system: ALATIS

O30,1,bmse010036
type: atom nomenclature
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atom nomenclature.entry id: bmse010036
atom nomenclature.atom name: O30
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atom nomenclature.naming system: ALATIS

O31,1,bmse010036
type: atom nomenclature
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atom nomenclature.atom id: O31
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atom nomenclature.entry id: bmse010036
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atom nomenclature.naming system: ALATIS

O32,1,bmse010036
type: atom nomenclature
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atom nomenclature.entry id: bmse010036
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O33,1,bmse010036
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atom nomenclature.entry id: bmse010036
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O34,1,bmse010036
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atom nomenclature.entry id: bmse010036
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O35,1,bmse010036
type: atom nomenclature
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atom nomenclature.naming system: ALATIS

O36,1,bmse010036
type: atom nomenclature
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atom nomenclature.entry id: bmse010036
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atom nomenclature.naming system: ALATIS

H38,1,bmse010036
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atom nomenclature.naming system: ALATIS

H37,1,bmse010036
type: atom nomenclature
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atom nomenclature.atom name: H38
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atom nomenclature.atom name: H37
atom nomenclature.naming system: ALATIS

H39,1,bmse010036
type: atom nomenclature
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atom nomenclature.naming system: ALATIS

H42,1,bmse010036
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atom nomenclature.entry id: bmse010036
atom nomenclature.atom name: H40
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atom nomenclature.atom name: H42
atom nomenclature.naming system: ALATIS

H40,1,bmse010036
type: atom nomenclature
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atom nomenclature.naming system: ALATIS

H41,1,bmse010036
type: atom nomenclature
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atom nomenclature.naming system: ALATIS

H43,1,bmse010036
type: atom nomenclature
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H44,1,bmse010036
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H45,1,bmse010036
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H46,1,bmse010036
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H47,1,bmse010036
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H48,1,bmse010036
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H49,1,bmse010036
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H50,1,bmse010036
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H51,1,bmse010036
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H52,1,bmse010036
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H53,1,bmse010036
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H54,1,bmse010036
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H55,1,bmse010036
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H56,1,bmse010036
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H57,1,bmse010036
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atom nomenclature.comp id: 1
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H58,1,bmse010036
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H59,1,bmse010036
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atom nomenclature.entry id: bmse010036
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atom nomenclature.naming system: ALATIS

H60,1,bmse010036
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atom nomenclature.comp id: 1
atom nomenclature.entry id: bmse010036
atom nomenclature.atom name: H60
atom nomenclature.naming system: BMRB
atom nomenclature.naming system: ALATIS

H61,1,bmse010036
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atom nomenclature.comp id: 1
atom nomenclature.entry id: bmse010036
atom nomenclature.atom name: H61
atom nomenclature.naming system: BMRB
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H62,1,bmse010036
type: atom nomenclature
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atom nomenclature.comp id: 1
atom nomenclature.entry id: bmse010036
atom nomenclature.atom name: H62
atom nomenclature.naming system: BMRB
atom nomenclature.naming system: ALATIS

H63,1,bmse010036
type: atom nomenclature
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atom nomenclature.atom id: H63
atom nomenclature.comp id: 1
atom nomenclature.entry id: bmse010036
atom nomenclature.atom name: H63
atom nomenclature.naming system: BMRB
atom nomenclature.naming system: ALATIS

H64,1,bmse010036
type: atom nomenclature
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atom nomenclature.atom id: H64
atom nomenclature.comp id: 1
atom nomenclature.entry id: bmse010036
atom nomenclature.atom name: H64
atom nomenclature.naming system: BMRB
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bmse010036,1
type: chem comp
of datablock: info:bmrb.metabolomics/bmse010036
reference to entry: entry
chem comp.entry id: bmse010036
chem comp.id: 1
chem comp.aromatic: yes
chem comp.details: More Trimers Containing Ferulic, Coumaric or p-OH-Benzoic Acid
chem comp.formula: C27 H28 O9
chem comp.formula mono iso wt 13c: 523.2639
chem comp.formula mono iso wt 13c 15n: 523.2639
chem comp.formula mono iso wt 15n: 496.1733
chem comp.formula mono iso wt nat: 496.1733
chem comp.formula weight: 496.5058
chem comp.image file format: png
chem comp.image file name: bmse010036.png
chem comp.inchi code: InChI=1S/C27H28O9/c1-32-21-6-4-5-7-22(21)35-25(16-28)27(18-10-12-20(30)24(15-18)34-3)36-26(31)13-9-17-8-11-19(29)23(14-17)33-2/h4-15,25,27-30H,16H2,1-3H3/b13-9+/t25-,27-/m0/s1
chem comp.name: lignin_cw_compound_1003
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: bmse010036.mol
chem comp.type: NON-POLYMER

C1,1,bmse010036
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: bmse010036
chem comp atom.auth atom id: OMe
chem comp atom.drawing 2d coord x: 330.4256
chem comp atom.drawing 2d coord y: 294.0000
chem comp atom.pdbx ordinal: 1
chem comp atom.type symbol: C

C2,1,bmse010036
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: bmse010036
chem comp atom.auth atom id: OMe
chem comp atom.drawing 2d coord x: 219.5744
chem comp atom.drawing 2d coord y: 358.0000
chem comp atom.pdbx ordinal: 2
chem comp atom.type symbol: C

C3,1,bmse010036
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: bmse010036
chem comp atom.auth atom id: OMe
chem comp atom.drawing 2d coord x: 219.5744
chem comp atom.drawing 2d coord y: 70.0000
chem comp atom.pdbx ordinal: 3
chem comp atom.type symbol: C

C4,1,bmse010036
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: bmse010036
chem comp atom.auth atom id: B1
chem comp atom.drawing 2d coord x: 413.5648
chem comp atom.drawing 2d coord y: 246.0000
chem comp atom.pdbx ordinal: 4
chem comp atom.type symbol: C

C5,1,bmse010036
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: bmse010036
chem comp atom.auth atom id: B6
chem comp atom.drawing 2d coord x: 413.5648
chem comp atom.drawing 2d coord y: 214.0000
chem comp atom.pdbx ordinal: 5
chem comp atom.type symbol: C

C6,1,bmse010036
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: bmse010036
chem comp atom.auth atom id: B2
chem comp atom.drawing 2d coord x: 385.8496
chem comp atom.drawing 2d coord y: 262.0000
chem comp atom.pdbx ordinal: 6
chem comp atom.type symbol: C

C7,1,bmse010036
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: bmse010036
chem comp atom.auth atom id: B5
chem comp atom.drawing 2d coord x: 385.8496
chem comp atom.drawing 2d coord y: 198.0000
chem comp atom.pdbx ordinal: 7
chem comp atom.type symbol: C

C8,1,bmse010036
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010036
reference to entry: entry
chem comp atom.atom id: C8
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010036
chem comp atom.auth atom id: C6
chem comp atom.drawing 2d coord x: 191.8624
chem comp atom.drawing 2d coord y: 246.0000
chem comp atom.pdbx ordinal: 8
chem comp atom.type symbol: C

C9,1,bmse010036
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010036
reference to entry: entry
chem comp atom.atom id: C9
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010036
chem comp atom.auth atom id: CA
chem comp atom.drawing 2d coord x: 247.2864
chem comp atom.drawing 2d coord y: 246.0000
chem comp atom.pdbx ordinal: 9
chem comp atom.type symbol: C

C10,1,bmse010036
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010036
reference to entry: entry
chem comp atom.atom id: C10
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010036
chem comp atom.auth atom id: A6
chem comp atom.drawing 2d coord x: 330.4256
chem comp atom.drawing 2d coord y: 102.0000
chem comp atom.pdbx ordinal: 10
chem comp atom.type symbol: C

C11,1,bmse010036
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010036
reference to entry: entry
chem comp atom.atom id: C11
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010036
chem comp atom.auth atom id: C5
chem comp atom.drawing 2d coord x: 164.1472
chem comp atom.drawing 2d coord y: 262.0000
chem comp atom.pdbx ordinal: 11
chem comp atom.type symbol: C

C12,1,bmse010036
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010036
reference to entry: entry
chem comp atom.atom id: C12
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010036
chem comp atom.auth atom id: A5
chem comp atom.drawing 2d coord x: 330.4256
chem comp atom.drawing 2d coord y: 70.0000
chem comp atom.pdbx ordinal: 12
chem comp atom.type symbol: C

C13,1,bmse010036
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010036
reference to entry: entry
chem comp atom.atom id: C13
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010036
chem comp atom.auth atom id: CB
chem comp atom.drawing 2d coord x: 247.2864
chem comp atom.drawing 2d coord y: 214.0000
chem comp atom.pdbx ordinal: 13
chem comp atom.type symbol: C

C14,1,bmse010036
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010036
reference to entry: entry
chem comp atom.atom id: C14
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010036
chem comp atom.auth atom id: C2
chem comp atom.drawing 2d coord x: 219.5744
chem comp atom.drawing 2d coord y: 294.0000
chem comp atom.pdbx ordinal: 14
chem comp atom.type symbol: C

C15,1,bmse010036
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010036
reference to entry: entry
chem comp atom.atom id: C15
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010036
chem comp atom.auth atom id: A2
chem comp atom.drawing 2d coord x: 274.9984
chem comp atom.drawing 2d coord y: 102.0000
chem comp atom.pdbx ordinal: 15
chem comp atom.type symbol: C

C16,1,bmse010036
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: bmse010036
chem comp atom.auth atom id: G
chem comp atom.drawing 2d coord x: 358.1376
chem comp atom.drawing 2d coord y: 150.0000
chem comp atom.pdbx ordinal: 16
chem comp atom.type symbol: C

C17,1,bmse010036
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010036
reference to entry: entry
chem comp atom.atom id: C17
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010036
chem comp atom.auth atom id: C1
chem comp atom.drawing 2d coord x: 219.5744
chem comp atom.drawing 2d coord y: 262.0000
chem comp atom.pdbx ordinal: 17
chem comp atom.type symbol: C

C18,1,bmse010036
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010036
reference to entry: entry
chem comp atom.atom id: C18
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010036
chem comp atom.auth atom id: A1
chem comp atom.drawing 2d coord x: 302.7136
chem comp atom.drawing 2d coord y: 118.0000
chem comp atom.pdbx ordinal: 18
chem comp atom.type symbol: C

C19,1,bmse010036
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010036
reference to entry: entry
chem comp atom.atom id: C19
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010036
chem comp atom.auth atom id: C4
chem comp atom.drawing 2d coord x: 164.1472
chem comp atom.drawing 2d coord y: 294.0000
chem comp atom.pdbx ordinal: 19
chem comp atom.type symbol: C

C20,1,bmse010036
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010036
reference to entry: entry
chem comp atom.atom id: C20
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010036
chem comp atom.auth atom id: A4
chem comp atom.drawing 2d coord x: 302.7136
chem comp atom.drawing 2d coord y: 54.0000
chem comp atom.pdbx ordinal: 20
chem comp atom.type symbol: C

C21,1,bmse010036
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010036
reference to entry: entry
chem comp atom.atom id: C21
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010036
chem comp atom.auth atom id: B3
chem comp atom.drawing 2d coord x: 358.1376
chem comp atom.drawing 2d coord y: 246.0000
chem comp atom.pdbx ordinal: 21
chem comp atom.type symbol: C

C22,1,bmse010036
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: bmse010036
chem comp atom.auth atom id: B4
chem comp atom.drawing 2d coord x: 358.1376
chem comp atom.drawing 2d coord y: 214.0000
chem comp atom.pdbx ordinal: 22
chem comp atom.type symbol: C

C23,1,bmse010036
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010036
reference to entry: entry
chem comp atom.atom id: C23
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010036
chem comp atom.auth atom id: C3
chem comp atom.drawing 2d coord x: 191.8624
chem comp atom.drawing 2d coord y: 310.0000
chem comp atom.pdbx ordinal: 23
chem comp atom.type symbol: C

C24,1,bmse010036
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010036
reference to entry: entry
chem comp atom.atom id: C24
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010036
chem comp atom.auth atom id: A3
chem comp atom.drawing 2d coord x: 274.9984
chem comp atom.drawing 2d coord y: 70.0000
chem comp atom.pdbx ordinal: 24
chem comp atom.type symbol: C

C25,1,bmse010036
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010036
reference to entry: entry
chem comp atom.atom id: C25
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010036
chem comp atom.auth atom id: B
chem comp atom.drawing 2d coord x: 330.4256
chem comp atom.drawing 2d coord y: 166.0000
chem comp atom.pdbx ordinal: 25
chem comp atom.type symbol: C

C26,1,bmse010036
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010036
reference to entry: entry
chem comp atom.atom id: C26
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010036
chem comp atom.auth atom id: CG
chem comp atom.drawing 2d coord x: 274.9984
chem comp atom.drawing 2d coord y: 198.0000
chem comp atom.pdbx ordinal: 26
chem comp atom.type symbol: C

C27,1,bmse010036
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010036
reference to entry: entry
chem comp atom.atom id: C27
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010036
chem comp atom.auth atom id: A
chem comp atom.drawing 2d coord x: 302.7136
chem comp atom.drawing 2d coord y: 150.0000
chem comp atom.pdbx ordinal: 27
chem comp atom.type symbol: C

O28,1,bmse010036
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010036
reference to entry: entry
chem comp atom.atom id: O28
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010036
chem comp atom.drawing 2d coord x: 385.8496
chem comp atom.drawing 2d coord y: 166.0000
chem comp atom.pdbx ordinal: 28
chem comp atom.type symbol: O

O29,1,bmse010036
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010036
reference to entry: entry
chem comp atom.atom id: O29
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010036
chem comp atom.drawing 2d coord x: 136.4352
chem comp atom.drawing 2d coord y: 310.0000
chem comp atom.pdbx ordinal: 29
chem comp atom.type symbol: O

O30,1,bmse010036
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010036
reference to entry: entry
chem comp atom.atom id: O30
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010036
chem comp atom.drawing 2d coord x: 302.7136
chem comp atom.drawing 2d coord y: 22.0000
chem comp atom.pdbx ordinal: 30
chem comp atom.type symbol: O

O31,1,bmse010036
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010036
reference to entry: entry
chem comp atom.atom id: O31
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010036
chem comp atom.drawing 2d coord x: 302.7136
chem comp atom.drawing 2d coord y: 214.0000
chem comp atom.pdbx ordinal: 31
chem comp atom.type symbol: O

O32,1,bmse010036
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010036
reference to entry: entry
chem comp atom.atom id: O32
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010036
chem comp atom.drawing 2d coord x: 330.4256
chem comp atom.drawing 2d coord y: 262.0000
chem comp atom.pdbx ordinal: 32
chem comp atom.type symbol: O

O33,1,bmse010036
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010036
reference to entry: entry
chem comp atom.atom id: O33
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010036
chem comp atom.drawing 2d coord x: 191.8624
chem comp atom.drawing 2d coord y: 342.0000
chem comp atom.pdbx ordinal: 33
chem comp atom.type symbol: O

O34,1,bmse010036
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010036
reference to entry: entry
chem comp atom.atom id: O34
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010036
chem comp atom.drawing 2d coord x: 247.2864
chem comp atom.drawing 2d coord y: 54.0000
chem comp atom.pdbx ordinal: 34
chem comp atom.type symbol: O

O35,1,bmse010036
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010036
reference to entry: entry
chem comp atom.atom id: O35
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010036
chem comp atom.drawing 2d coord x: 330.4256
chem comp atom.drawing 2d coord y: 198.0000
chem comp atom.pdbx ordinal: 35
chem comp atom.type symbol: O

O36,1,bmse010036
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010036
reference to entry: entry
chem comp atom.atom id: O36
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010036
chem comp atom.drawing 2d coord x: 274.9984
chem comp atom.drawing 2d coord y: 166.0000
chem comp atom.pdbx ordinal: 36
chem comp atom.type symbol: O

H38,1,bmse010036
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010036
reference to entry: entry
chem comp atom.atom id: H38
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010036
chem comp atom.drawing 2d coord x: 350.2656
chem comp atom.drawing 2d coord y: 294.0000
chem comp atom.pdbx ordinal: 37
chem comp atom.type symbol: H

H37,1,bmse010036
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010036
reference to entry: entry
chem comp atom.atom id: H37
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010036
chem comp atom.drawing 2d coord x: 330.4256
chem comp atom.drawing 2d coord y: 313.8400
chem comp atom.pdbx ordinal: 38
chem comp atom.type symbol: H

H39,1,bmse010036
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010036
reference to entry: entry
chem comp atom.atom id: H39
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010036
chem comp atom.drawing 2d coord x: 310.5856
chem comp atom.drawing 2d coord y: 294.0000
chem comp atom.pdbx ordinal: 39
chem comp atom.type symbol: H

H42,1,bmse010036
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010036
reference to entry: entry
chem comp atom.atom id: H42
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010036
chem comp atom.drawing 2d coord x: 229.4946
chem comp atom.drawing 2d coord y: 340.8182
chem comp atom.pdbx ordinal: 40
chem comp atom.type symbol: H

H40,1,bmse010036
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010036
reference to entry: entry
chem comp atom.atom id: H40
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010036
chem comp atom.drawing 2d coord x: 236.7562
chem comp atom.drawing 2d coord y: 367.9202
chem comp atom.pdbx ordinal: 41
chem comp atom.type symbol: H

H41,1,bmse010036
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010036
reference to entry: entry
chem comp atom.atom id: H41
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010036
chem comp atom.drawing 2d coord x: 209.6542
chem comp atom.drawing 2d coord y: 375.1818
chem comp atom.pdbx ordinal: 42
chem comp atom.type symbol: H

H43,1,bmse010036
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010036
reference to entry: entry
chem comp atom.atom id: H43
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010036
chem comp atom.drawing 2d coord x: 229.4946
chem comp atom.drawing 2d coord y: 87.1818
chem comp atom.pdbx ordinal: 43
chem comp atom.type symbol: H

H44,1,bmse010036
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010036
reference to entry: entry
chem comp atom.atom id: H44
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010036
chem comp atom.drawing 2d coord x: 202.3926
chem comp atom.drawing 2d coord y: 79.9202
chem comp atom.pdbx ordinal: 44
chem comp atom.type symbol: H

H45,1,bmse010036
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010036
reference to entry: entry
chem comp atom.atom id: H45
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010036
chem comp atom.drawing 2d coord x: 209.6542
chem comp atom.drawing 2d coord y: 52.8182
chem comp atom.pdbx ordinal: 45
chem comp atom.type symbol: H

H46,1,bmse010036
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010036
reference to entry: entry
chem comp atom.atom id: H46
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010036
chem comp atom.drawing 2d coord x: 430.7466
chem comp atom.drawing 2d coord y: 255.9203
chem comp atom.pdbx ordinal: 46
chem comp atom.type symbol: H

H47,1,bmse010036
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010036
reference to entry: entry
chem comp atom.atom id: H47
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010036
chem comp atom.drawing 2d coord x: 430.7466
chem comp atom.drawing 2d coord y: 204.0797
chem comp atom.pdbx ordinal: 47
chem comp atom.type symbol: H

H48,1,bmse010036
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010036
reference to entry: entry
chem comp atom.atom id: H48
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010036
chem comp atom.drawing 2d coord x: 385.8491
chem comp atom.drawing 2d coord y: 281.8400
chem comp atom.pdbx ordinal: 48
chem comp atom.type symbol: H

H49,1,bmse010036
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010036
reference to entry: entry
chem comp atom.atom id: H49
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010036
chem comp atom.drawing 2d coord x: 385.8491
chem comp atom.drawing 2d coord y: 178.1600
chem comp atom.pdbx ordinal: 49
chem comp atom.type symbol: H

H50,1,bmse010036
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010036
reference to entry: entry
chem comp atom.atom id: H50
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010036
chem comp atom.drawing 2d coord x: 191.8629
chem comp atom.drawing 2d coord y: 226.1600
chem comp atom.pdbx ordinal: 50
chem comp atom.type symbol: H

H51,1,bmse010036
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010036
reference to entry: entry
chem comp atom.atom id: H51
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010036
chem comp atom.auth atom id: CA
chem comp atom.drawing 2d coord x: 264.4684
chem comp atom.drawing 2d coord y: 255.9199
chem comp atom.pdbx ordinal: 51
chem comp atom.type symbol: H

H52,1,bmse010036
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010036
reference to entry: entry
chem comp atom.atom id: H52
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010036
chem comp atom.drawing 2d coord x: 347.6076
chem comp atom.drawing 2d coord y: 111.9199
chem comp atom.pdbx ordinal: 52
chem comp atom.type symbol: H

H53,1,bmse010036
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010036
reference to entry: entry
chem comp atom.atom id: H53
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010036
chem comp atom.drawing 2d coord x: 146.9654
chem comp atom.drawing 2d coord y: 252.0797
chem comp atom.pdbx ordinal: 53
chem comp atom.type symbol: H

H54,1,bmse010036
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010036
reference to entry: entry
chem comp atom.atom id: H54
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010036
chem comp atom.drawing 2d coord x: 347.6076
chem comp atom.drawing 2d coord y: 60.0801
chem comp atom.pdbx ordinal: 54
chem comp atom.type symbol: H

H55,1,bmse010036
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010036
reference to entry: entry
chem comp atom.atom id: H55
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010036
chem comp atom.auth atom id: CB
chem comp atom.drawing 2d coord x: 230.1044
chem comp atom.drawing 2d coord y: 204.0801
chem comp atom.pdbx ordinal: 55
chem comp atom.type symbol: H

H56,1,bmse010036
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010036
reference to entry: entry
chem comp atom.atom id: H56
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010036
chem comp atom.drawing 2d coord x: 236.7564
chem comp atom.drawing 2d coord y: 303.9199
chem comp atom.pdbx ordinal: 56
chem comp atom.type symbol: H

H57,1,bmse010036
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010036
reference to entry: entry
chem comp atom.atom id: H57
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010036
chem comp atom.drawing 2d coord x: 257.8167
chem comp atom.drawing 2d coord y: 111.9203
chem comp atom.pdbx ordinal: 57
chem comp atom.type symbol: H

H58,1,bmse010036
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010036
reference to entry: entry
chem comp atom.atom id: H58
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010036
chem comp atom.auth atom id: G1
chem comp atom.drawing 2d coord x: 345.3846
chem comp atom.drawing 2d coord y: 134.8017
chem comp atom.pdbx ordinal: 58
chem comp atom.type symbol: H

H59,1,bmse010036
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010036
reference to entry: entry
chem comp atom.atom id: H59
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010036
chem comp atom.auth atom id: G2
chem comp atom.drawing 2d coord x: 370.8906
chem comp atom.drawing 2d coord y: 134.8017
chem comp atom.pdbx ordinal: 59
chem comp atom.type symbol: H

H60,1,bmse010036
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010036
reference to entry: entry
chem comp atom.atom id: H60
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010036
chem comp atom.auth atom id: B
chem comp atom.drawing 2d coord x: 347.6076
chem comp atom.drawing 2d coord y: 175.9199
chem comp atom.pdbx ordinal: 60
chem comp atom.type symbol: H

H61,1,bmse010036
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010036
reference to entry: entry
chem comp atom.atom id: H61
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010036
chem comp atom.auth atom id: A
chem comp atom.drawing 2d coord x: 302.7131
chem comp atom.drawing 2d coord y: 169.8400
chem comp atom.pdbx ordinal: 61
chem comp atom.type symbol: H

H62,1,bmse010036
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010036
reference to entry: entry
chem comp atom.atom id: H62
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010036
chem comp atom.drawing 2d coord x: 403.0317
chem comp atom.drawing 2d coord y: 156.0802
chem comp atom.pdbx ordinal: 62
chem comp atom.type symbol: H

H63,1,bmse010036
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010036
reference to entry: entry
chem comp atom.atom id: H63
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010036
chem comp atom.drawing 2d coord x: 136.4354
chem comp atom.drawing 2d coord y: 329.8400
chem comp atom.pdbx ordinal: 63
chem comp atom.type symbol: H

H64,1,bmse010036
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010036
reference to entry: entry
chem comp atom.atom id: H64
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010036
chem comp atom.drawing 2d coord x: 285.5316
chem comp atom.drawing 2d coord y: 12.0800
chem comp atom.pdbx ordinal: 64
chem comp atom.type symbol: H

1,bmse010036,1
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010036
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chem comp bond.entry id: bmse010036
chem comp bond.id: 1
chem comp bond.atom id 1: C1
chem comp bond.atom id 2: O32
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010036,2
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010036
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010036
chem comp bond.id: 2
chem comp bond.atom id 1: C2
chem comp bond.atom id 2: O33
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010036,3
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010036
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010036
chem comp bond.id: 3
chem comp bond.atom id 1: C3
chem comp bond.atom id 2: O34
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chem comp bond.value order: SING

1,bmse010036,4
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010036
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010036
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,bmse010036,5
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010036
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010036
chem comp bond.id: 5
chem comp bond.atom id 1: C4
chem comp bond.atom id 2: C6
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chem comp bond.value order: SING

1,bmse010036,6
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010036
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010036
chem comp bond.id: 6
chem comp bond.atom id 1: C5
chem comp bond.atom id 2: C7
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chem comp bond.value order: SING

1,bmse010036,7
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010036
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010036
chem comp bond.id: 7
chem comp bond.atom id 1: C6
chem comp bond.atom id 2: C21
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chem comp bond.value order: DOUB

1,bmse010036,8
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010036
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chem comp bond.entry id: bmse010036
chem comp bond.id: 8
chem comp bond.atom id 1: C7
chem comp bond.atom id 2: C22
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1,bmse010036,9
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010036
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chem comp bond.entry id: bmse010036
chem comp bond.id: 9
chem comp bond.atom id 1: C8
chem comp bond.atom id 2: C11
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1,bmse010036,10
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010036
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chem comp bond.entry id: bmse010036
chem comp bond.id: 10
chem comp bond.atom id 1: C8
chem comp bond.atom id 2: C17
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1,bmse010036,11
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010036
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chem comp bond.entry id: bmse010036
chem comp bond.id: 11
chem comp bond.atom id 1: C9
chem comp bond.atom id 2: C13
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chem comp bond.value order: DOUB

1,bmse010036,12
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010036
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chem comp bond.entry id: bmse010036
chem comp bond.id: 12
chem comp bond.atom id 1: C9
chem comp bond.atom id 2: C17
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1,bmse010036,13
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010036
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chem comp bond.entry id: bmse010036
chem comp bond.id: 13
chem comp bond.atom id 1: C10
chem comp bond.atom id 2: C12
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chem comp bond.value order: DOUB

1,bmse010036,14
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010036
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chem comp bond.entry id: bmse010036
chem comp bond.id: 14
chem comp bond.atom id 1: C10
chem comp bond.atom id 2: C18
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chem comp bond.value order: SING

1,bmse010036,15
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010036
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chem comp bond.entry id: bmse010036
chem comp bond.id: 15
chem comp bond.atom id 1: C11
chem comp bond.atom id 2: C19
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1,bmse010036,16
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010036
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chem comp bond.entry id: bmse010036
chem comp bond.id: 16
chem comp bond.atom id 1: C12
chem comp bond.atom id 2: C20
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chem comp bond.value order: SING

1,bmse010036,17
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010036
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chem comp bond.entry id: bmse010036
chem comp bond.id: 17
chem comp bond.atom id 1: C13
chem comp bond.atom id 2: C26
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1,bmse010036,18
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010036
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chem comp bond.entry id: bmse010036
chem comp bond.id: 18
chem comp bond.atom id 1: C14
chem comp bond.atom id 2: C17
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chem comp bond.value order: DOUB

1,bmse010036,19
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010036
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010036
chem comp bond.id: 19
chem comp bond.atom id 1: C14
chem comp bond.atom id 2: C23
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chem comp bond.value order: SING

1,bmse010036,20
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010036
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chem comp bond.entry id: bmse010036
chem comp bond.id: 20
chem comp bond.atom id 1: C15
chem comp bond.atom id 2: C18
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chem comp bond.value order: DOUB

1,bmse010036,21
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010036
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chem comp bond.entry id: bmse010036
chem comp bond.id: 21
chem comp bond.atom id 1: C15
chem comp bond.atom id 2: C24
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1,bmse010036,22
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010036
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010036
chem comp bond.id: 22
chem comp bond.atom id 1: C16
chem comp bond.atom id 2: C25
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chem comp bond.value order: SING

1,bmse010036,23
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010036
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010036
chem comp bond.id: 23
chem comp bond.atom id 1: C16
chem comp bond.atom id 2: O28
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010036,24
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010036
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chem comp bond.entry id: bmse010036
chem comp bond.id: 24
chem comp bond.atom id 1: C18
chem comp bond.atom id 2: C27
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010036,25
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010036
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010036
chem comp bond.id: 25
chem comp bond.atom id 1: C19
chem comp bond.atom id 2: C23
chem comp bond.type: covalent
chem comp bond.value order: DOUB

1,bmse010036,26
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010036
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chem comp bond.entry id: bmse010036
chem comp bond.id: 26
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,bmse010036,27
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010036
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chem comp bond.entry id: bmse010036
chem comp bond.id: 27
chem comp bond.atom id 1: C20
chem comp bond.atom id 2: C24
chem comp bond.type: covalent
chem comp bond.value order: DOUB

1,bmse010036,28
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010036
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chem comp bond.entry id: bmse010036
chem comp bond.id: 28
chem comp bond.atom id 1: C20
chem comp bond.atom id 2: O30
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1,bmse010036,29
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010036
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010036
chem comp bond.id: 29
chem comp bond.atom id 1: C21
chem comp bond.atom id 2: C22
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010036,30
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010036
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chem comp bond.entry id: bmse010036
chem comp bond.id: 30
chem comp bond.atom id 1: C21
chem comp bond.atom id 2: O32
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010036,31
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010036
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chem comp bond.entry id: bmse010036
chem comp bond.id: 31
chem comp bond.atom id 1: C22
chem comp bond.atom id 2: O35
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1,bmse010036,32
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010036
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chem comp bond.entry id: bmse010036
chem comp bond.id: 32
chem comp bond.atom id 1: C23
chem comp bond.atom id 2: O33
chem comp bond.type: covalent
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1,bmse010036,33
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010036
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chem comp bond.entry id: bmse010036
chem comp bond.id: 33
chem comp bond.atom id 1: C24
chem comp bond.atom id 2: O34
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010036,34
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010036
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chem comp bond.entry id: bmse010036
chem comp bond.id: 34
chem comp bond.atom id 1: C25
chem comp bond.atom id 2: C27
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010036,35
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010036
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chem comp bond.entry id: bmse010036
chem comp bond.id: 35
chem comp bond.atom id 1: C25
chem comp bond.atom id 2: O35
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010036,36
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010036
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chem comp bond.entry id: bmse010036
chem comp bond.id: 36
chem comp bond.atom id 1: C26
chem comp bond.atom id 2: O31
chem comp bond.type: covalent
chem comp bond.value order: DOUB

1,bmse010036,37
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010036
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010036
chem comp bond.id: 37
chem comp bond.atom id 1: C26
chem comp bond.atom id 2: O36
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010036,38
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010036
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chem comp bond.entry id: bmse010036
chem comp bond.id: 38
chem comp bond.atom id 1: C27
chem comp bond.atom id 2: O36
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010036,39
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010036
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chem comp bond.entry id: bmse010036
chem comp bond.id: 39
chem comp bond.atom id 1: C1
chem comp bond.atom id 2: H38
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010036,40
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010036
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010036
chem comp bond.id: 40
chem comp bond.atom id 1: C1
chem comp bond.atom id 2: H37
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010036,41
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010036
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010036
chem comp bond.id: 41
chem comp bond.atom id 1: C1
chem comp bond.atom id 2: H39
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010036,42
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010036
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chem comp bond.entry id: bmse010036
chem comp bond.id: 42
chem comp bond.atom id 1: C2
chem comp bond.atom id 2: H42
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010036,43
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010036
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chem comp bond.entry id: bmse010036
chem comp bond.id: 43
chem comp bond.atom id 1: C2
chem comp bond.atom id 2: H40
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010036,44
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010036
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chem comp bond.entry id: bmse010036
chem comp bond.id: 44
chem comp bond.atom id 1: C2
chem comp bond.atom id 2: H41
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010036,45
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010036
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chem comp bond.entry id: bmse010036
chem comp bond.id: 45
chem comp bond.atom id 1: C3
chem comp bond.atom id 2: H43
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010036,46
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010036
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010036
chem comp bond.id: 46
chem comp bond.atom id 1: C3
chem comp bond.atom id 2: H44
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010036,47
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010036
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010036
chem comp bond.id: 47
chem comp bond.atom id 1: C3
chem comp bond.atom id 2: H45
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010036,48
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010036
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chem comp bond.entry id: bmse010036
chem comp bond.id: 48
chem comp bond.atom id 1: C4
chem comp bond.atom id 2: H46
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010036,49
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010036
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010036
chem comp bond.id: 49
chem comp bond.atom id 1: C5
chem comp bond.atom id 2: H47
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010036,50
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010036
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010036
chem comp bond.id: 50
chem comp bond.atom id 1: C6
chem comp bond.atom id 2: H48
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010036,51
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010036
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010036
chem comp bond.id: 51
chem comp bond.atom id 1: C7
chem comp bond.atom id 2: H49
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010036,52
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010036
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chem comp bond.entry id: bmse010036
chem comp bond.id: 52
chem comp bond.atom id 1: C8
chem comp bond.atom id 2: H50
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010036,53
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010036
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chem comp bond.entry id: bmse010036
chem comp bond.id: 53
chem comp bond.atom id 1: C9
chem comp bond.atom id 2: H51
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010036,54
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010036
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chem comp bond.entry id: bmse010036
chem comp bond.id: 54
chem comp bond.atom id 1: C10
chem comp bond.atom id 2: H52
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010036,55
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010036
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chem comp bond.entry id: bmse010036
chem comp bond.id: 55
chem comp bond.atom id 1: C11
chem comp bond.atom id 2: H53
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010036,56
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010036
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chem comp bond.entry id: bmse010036
chem comp bond.id: 56
chem comp bond.atom id 1: C12
chem comp bond.atom id 2: H54
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010036,57
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010036
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chem comp bond.entry id: bmse010036
chem comp bond.id: 57
chem comp bond.atom id 1: C13
chem comp bond.atom id 2: H55
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010036,58
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010036
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chem comp bond.entry id: bmse010036
chem comp bond.id: 58
chem comp bond.atom id 1: C14
chem comp bond.atom id 2: H56
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010036,59
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010036
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chem comp bond.entry id: bmse010036
chem comp bond.id: 59
chem comp bond.atom id 1: C15
chem comp bond.atom id 2: H57
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010036,60
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010036
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chem comp bond.entry id: bmse010036
chem comp bond.id: 60
chem comp bond.atom id 1: C16
chem comp bond.atom id 2: H58
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010036,61
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010036
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010036
chem comp bond.id: 61
chem comp bond.atom id 1: C16
chem comp bond.atom id 2: H59
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010036,62
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010036
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010036
chem comp bond.id: 62
chem comp bond.atom id 1: C25
chem comp bond.atom id 2: H60
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010036,63
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010036
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010036
chem comp bond.id: 63
chem comp bond.atom id 1: C27
chem comp bond.atom id 2: H61
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010036,64
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010036
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010036
chem comp bond.id: 64
chem comp bond.atom id 1: O28
chem comp bond.atom id 2: H62
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010036,65
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010036
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010036
chem comp bond.id: 65
chem comp bond.atom id 1: O29
chem comp bond.atom id 2: H63
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010036,66
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010036
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010036
chem comp bond.id: 66
chem comp bond.atom id 1: O30
chem comp bond.atom id 2: H64
chem comp bond.type: covalent
chem comp bond.value order: SING

1,1,bmse010036
type: chem comp citation
of datablock: info:bmrb.metabolomics/bmse010036
chem comp citation.citation id: 1
chem comp citation.comp id: 1
chem comp citation.entry id: bmse010036
chem comp citation.citation label: citation_1

1,bmse010036,3-(4-Hydroxy-3-methoxyphenyl)acrylicacid3-hydroxy-1-(4-hydroxy-3,abbreviation
type: chem comp common name
of datablock: info:bmrb.metabolomics/bmse010036
chem comp common name.comp id: 1
chem comp common name.entry id: bmse010036
chem comp common name.name: 3-(4-Hydroxy-3-methoxyphenyl)acrylicacid3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-2-(2-methoxyphenoxy)propyl ester
chem comp common name.type: abbreviation

1003,1,USDA NMR database,bmse010036
type: chem comp db link
of datablock: info:bmrb.metabolomics/bmse010036
chem comp db link.accession code: 1003
chem comp db link.comp id: 1
chem comp db link.database code: USDA_NMR_database
chem comp db link.entry id: bmse010036
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_1003
chem comp db link.entry relation type: matching entry

1,,bmse010036,na,na,INCHI
type: chem comp descriptor
of datablock: info:bmrb.metabolomics/bmse010036
chem comp descriptor.comp id: 1
chem comp descriptor.descriptor: InChI=1/C27H28O9/c1-32-21-6-4-5-7-22(21)35-25(16-28)27(18-10-12-20(30)24(15-18)34-3)36-26(31)13-9-17-8-11-19(29)23(14-17)33-2/h4-15,25,27-30H,16H2,1-3H3/b13-9+
chem comp descriptor.entry id: bmse010036
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bmse010036,1
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citation.status: published
citation.title: NMR Database of Lignin and Cell Wall Model Compounds.
citation.www url: http://ars.usda.gov/Services/docs.htm?docid=10491
citation.year: 2004

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bmse010036,assigned chemical shifts
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bmse010036,13C chemical shifts
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bmse010036,1H chemical shifts
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bmse010036,1
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entity.entry id: bmse010036
entity.id: 1
entity.ambiguous chem comp sites: no
entity.ambiguous conformational states: no
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entity.nstd monomer: no
entity.paramagnetic: no
entity.parent entity id: 0
entity.sf category: entity
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entity assembly.experimental data reported: yes
entity assembly.physical state: native

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entity experimental src.entity label: lignin_cw_compound_1003
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

bmse010036,1
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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

bmse010036,1
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bmse010036
type: entry
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entry.id: bmse010036
entry.type: metabolite/natural product
entry.accession date: 2011-07-18Z
entry.bmrb internal directory name: lignin_cw_compound_1003
entry.doi: 10.13018/BMSE010036
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: 2011-07-18Z
entry.origination: author
entry.sf category: entry_information
entry.sf framecode: entry_information
entry.submission date: 2009-05-25Z
entry.title: lignin_cw_compound_1003
entry.version type: update

doi:10.13018/BMSE010036

bmse010036,1
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entry author.entry id: bmse010036
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bmse010036,2
type: entry author
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entry author.entry id: bmse010036
entry author.ordinal: 2
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entry author.given name: Richard
entry author.middle initials: F.
entry author.pdbx name: Helm, R.F.

bmse010036,3
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entry author.entry id: bmse010036
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bmse010036,1
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entry src.organization full name: United States Department of Agriculture
entry src.organization initials: USDA
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bmse010036,1,1
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bmse010036,1
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bmse010036,1
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release.author: Author
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release.type: original

bmse010036,2
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release.entry id: bmse010036
release.release number: 2
release.author: BMRB
release.date: 2011-09-06Z
release.detail: Ensured correct reference IDs
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release.type: update

bmse010036,3
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release.entry id: bmse010036
release.release number: 3
release.author: BMRB
release.date: 2011-09-08Z
release.detail: Brought up to date with latest Dictionary
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release.type: update

bmse010036,4
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release.entry id: bmse010036
release.release number: 4
release.author: BMRB
release.date: 2011-12-13Z
release.detail: Set Assembly.Name to match Chem_comp.name
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release.type: update

bmse010036,5
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release.entry id: bmse010036
release.release number: 5
release.author: BMRB
release.date: 2011-12-15Z
release.detail: Standardized solvent
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release.type: update

bmse010036,6
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release.entry id: bmse010036
release.release number: 6
release.author: BMRB
release.date: 2012-02-23Z
release.detail: Set Raw_data_flag to no, since there are no raw data
release.submission date: 2009-05-25Z
release.type: update

bmse010036,7
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release.entry id: bmse010036
release.release number: 7
release.author: BMRB
release.date: 2013-04-04Z
release.detail: Adding molecule category to chem_comp Details
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release.type: update

bmse010036,8
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release.entry id: bmse010036
release.release number: 8
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

bmse010036,9
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release.entry id: bmse010036
release.release number: 9
release.author: BMRB
release.date: 2018-07-09Z
release.detail: InChI numbering updated according to ALATIS
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release.type: update

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sample component.isotopic labeling: natural abundance
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sample component.vendor: Richard F. Helm
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bmse010036,1
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bmse010036,1,pH
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bmse010036,1,temperature
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bmse010036,1
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bmse010036,1,Processing
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bmse010036,Bruker,1
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