Chem
J-GLOBAL ID:200907095314458053
Nikkaji number:J2.768.163H
Clinopodic acid C
クリノポジン酸C
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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:
C27 H22 O12
Molecular formula furigana:
C27-H22-O12
Molecular weight:
538.461
InChI:
InChI=1S/C27H22O12/c28-16-5-1-14(9-18(16)30)11-22(26(33)34)37-23(32)8-3-13-2-7-20-21(10-13)39-25(27(35)36)24(38-20)15-4-6-17(29)19(31)12-15/h1-10,12,22,24-25,28-31H,11H2,(H,33,34)(H,35,36)/b8-3+/t22-,24+,25+/m1/s1
InChI key:
KPKHMGUZUPELJC-RXYMDKBQSA-N
SMILES:
OC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)/C=C/c1ccc2O[C@H]([C@H](Oc2c1)C(=O)O)c1ccc(O)c(O)c1
Systematic name (3):
(2R)-2-[[(E)-3-[(2S,3S)-2-(3,4-ジヒドロキシフェニル)-3-カルボキシ-2,3-ジヒドロ-1,4-ベンゾジオキシン-6-イル]プロペノイル]オキシ]-3-(3,4-ジヒドロキシフェニル)プロパン酸
(2S,3S)-7-[(1E)-3-[(1R)-1-カルボキシ-2-(3,4-ジヒドロキシフェニル)エトキシ]-3-オキソプロパ-1-エン-1-イル]-3-(3,4-ジヒドロキシフェニル)-2,3-ジヒドロ-1,4-ベンゾジオキシン-2-カルボン酸
(2S,3S)-7-[(1E)-3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxoprop-1-en-1-yl]-3-(3,4-dihydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid
Other name (3):
(2R)-2-[[(E)-3-[(2S,3S)-2-(3,4-Dihydroxyphenyl)-3-carboxy-2,3-dihydro-1,4-benzodioxin-6-yl]propenoyl]oxy]-3-(3,4-dihydroxyphenyl)propanoic acid
クリノポジン酸C
Clinopodic acid C
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