Chem
J-GLOBAL ID：200907096208573877   Nikkaji number：J554.237E

1α,3β-Dihydroxy-4α,5α-bis(galloyloxy)cyclohexanecarboxylic acid

1α,3β-ジヒドロキシ-4α,5α-ビス(ガロイルオキシ)シクロヘキサンカルボン酸
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： C21H20O14
Molecular formula furigana： C21-H20-O14
Molecular weight： 496.377
InChI： InChI=1S/C21H20O14/c22-9-1-7(2-10(23)15(9)27)18(29)34-14-6-21(33,20(31)32)5-13(26)17(14)35-19(30)8-3-11(24)16(28)12(25)4-8/h1-4,13-14,17,22-28,33H,5-6H2,(H,31,32)/t13-,14-,17+,21-/m1/s1
InChI key： SKUCQDOSGKINGP-COESMTMPSA-N
SMILES： O[C@@H]1C[C@@](O)(C[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1)C(=O)O
Systematic name  (3)：
  • 1α,3β-ジヒドロキシ-4α,5α-ビス(ガロイルオキシ)シクロヘキサンカルボン酸
  • (1R,3R,4S,5R)-1,3-ジヒドロキシ-4,5-ビス(3,4,5-トリヒドロキシベンゾイルオキシ)シクロヘキサン-1-カルボン酸
  • (1R,3R,4S,5R)-1,3-dihydroxy-4,5-bis(3,4,5-trihydroxybenzoyloxy)cyclohexane-1-carboxylic acid
Other name (1)：
  • 1α,3β-Dihydroxy-4α,5α-bis(galloyloxy)cyclohexanecarboxylic acid
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