Chem
J-GLOBAL ID：200907075092652530   Nikkaji number：J2.740.810I

O-Sinapoylglucaric acid

O-シナポイルグルカル酸
Substance type：
Substance type
Substance type classified into 3 categories.
Decided structure: Substances with a clear structure
Undicided Structure: Substances with unknown or undetermined structure
Mixtures: Mixtures, racemic compounds, or compounds with relative structural arrangements
Decided structure
Molecular formula： C17H20O12
Molecular formula furigana： C17-H20-O12
Molecular weight： 416.335
InChI： InChI=1S/C17H20O12/c1-27-8-5-7(3-4-10(18)19)6-9(28-2)15(8)29-17(26)14(23)12(21)11(20)13(22)16(24)25/h3-6,11-14,20-23H,1-2H3,(H,18,19)(H,24,25)/b4-3+/t11-,12-,13-,14+/m0/s1
InChI key： TXBFFJMBKJSBRJ-ZETJECJWSA-N
SMILES： COc1cc(/C=C/C(=O)O)cc(OC)c1OC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)O
Systematic name  (3)：
  • D-グルカル酸1-[4-[(E)-3-ヒドロキシ-3-オキソ-1-プロペニル]-2,6-ジメトキシフェニル]
  • (2S,3S,4S,5R)-6-{4-[(1E)-2-カルボキシエタ-1-エン-1-イル]-2,6-ジメトキシフェノキシ}-2,3,4,5-テトラヒドロキシ-6-オキソヘキサン酸
  • (2S,3S,4S,5R)-6-{4-[(1E)-2-carboxyeth-1-en-1-yl]-2,6-dimethoxyphenoxy}-2,3,4,5-tetrahydroxy-6-oxohexanoic acid
Other name (3)：
  • D-Glucaric acid 1-[4-[(E)-3-hydroxy-3-oxo-1-propenyl]-2,6-dimethoxyphenyl] ester
  • O-Sinapoylglucaric acid
  • O-シナポイルグルカル酸
KEGG COMPOUND： C02866
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