Chem
J-GLOBAL ID：200907000825694153   Nikkaji number：J139.306E

Dactylifric acid

ダクチリフン酸
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： C16H16O8
Molecular formula furigana： C16-H16-O8
Molecular weight： 336.296
InChI： InChI=1S/C16H16O8/c17-10-3-1-8(5-11(10)18)2-4-14(20)24-13-7-9(16(22)23)6-12(19)15(13)21/h1-6,12-13,15,17-19,21H,7H2,(H,22,23)/t12-,13-,15-/m1/s1
InChI key： QMPHZIPNNJOWQI-UMVBOHGHSA-N
SMILES： O[C@@H]1C=C(C[C@@H](OC(=O)C=Cc2ccc(O)c(O)c2)[C@@H]1O)C(=O)O
Systematic name  (3)：
  • (3R)-3β,4β-ジヒドロキシ-5α-[3-(3,4-ジヒドロキシフェニル)アクリロイルオキシ]-1-シクロヘキセン-1-カルボン酸
  • (3R,4R,5R)-5-{[3-(3,4-ジヒドロキシフェニル)プロパ-2-エノイル]オキシ}-3,4-ジヒドロキシシクロヘキサ-1-エン-1-カルボン酸
  • (3R,4R,5R)-5-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3,4-dihydroxycyclohex-1-ene-1-carboxylic acid
Other name (5)：
  • 5-O-カフェオイルシキミ酸
  • ダクチリフン酸
  • 5-O-Caffeoylshikimic acid
  • Dactylifric acid
  • (3R)-3β,4β-Dihydroxy-5α-[3-(3,4-dihydroxyphenyl)acryloyloxy]-1-cyclohexene-1-carboxylic acid
CAS registry number： 73263-62-4
KEGG COMPOUND： C10434
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