Chem
J-GLOBAL ID:200907079385927415
Nikkaji number:J448.353G
Methyl chlorogenate
クロロゲン酸メチル
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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:
C17 H20 O9
Molecular formula furigana:
C17-H20-O9
Molecular weight:
368.338
InChI:
InChI=1S/C17H20O9/c1-25-16(23)17(24)7-12(20)15(22)13(8-17)26-14(21)5-3-9-2-4-10(18)11(19)6-9/h2-6,12-13,15,18-20,22,24H,7-8H2,1H3/t12-,13-,15-,17+/m1/s1
InChI key:
MZNIJRAPCCELQX-SMKXDYDZSA-N
SMILES:
COC(=O)[C@]1(O)C[C@@H](O)[C@@H](O)[C@@H](C1)OC(=O)C=Cc1ccc(O)c(O)c1
Systematic name (4):
(1S,4R,5R)-3β-[[3-(3,4-ジヒドロキシフェニル)-1-オキソ-2-プロペニル]オキシ]-1,4,5-トリヒドロキシシクロヘキサンカルボン酸メチル
3-(3,4-ジヒドロキシフェニル)プロペン酸[(2R)-2α,3α,5α-トリヒドロキシ-5-(メトキシカルボニル)シクロヘキサン]-1β-イル
メチル (1S,3R,4R,5R)-3-{[3-(3,4-ジヒドロキシフェニル)プロパ-2-エノイル]オキシ}-1,4,5-トリヒドロキシシクロヘキサン-1-カルボキシラート
methyl (1S,3R,4R,5R)-3-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4,5-trihydroxycyclohexane-1-carboxylate
Other name (6):
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