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Substance Name: Benzoic acid, 3,4,5-trihydroxy-, 5-carboxy-4-cyclohexene-1,2,3-triyl ester, (1R-(1alpha,2beta,3beta))-
RN: 129159-07-5
InChIKey: KRGJABLVIDOYEE-YOSAUDMPSA-N

Molecular Formula

  • C28-H22-O17

Molecular Weight

  • 630.4648
 
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Names and Synonyms

Synonyms

  • (4S,3R,5R)-3,4,5-Tris(3,4,5-trihydroxyphenylcarbonyloxy)cyclohex-1-enecarboxylic acid
  • 3,4,5-tri-O-Galloylshikimic acid

Systematic Name

  • Benzoic acid, 3,4,5-trihydroxy-, 5-carboxy-4-cyclohexene-1,2,3-triyl ester, (1R-(1alpha,2beta,3beta))-

Registry Numbers

CAS Registry Number

  • 129159-07-5

System Generated Number

  • 0129159075

Structure Descriptors

InChI

1S/C28H22O17/c29-13-1-10(2-14(30)21(13)35)26(40)43-19-7-9(25(38)39)8-20(44-27(41)11-3-15(31)22(36)16(32)4-11)24(19)45-28(42)12-5-17(33)23(37)18(34)6-12/h1-7,19-20,24,29-37H,8H2,(H,38,39)/t19-,20-,24-/m1/s1

InChIKey

KRGJABLVIDOYEE-YOSAUDMPSA-N

Smiles

c1c(cc(c(c1O)O)O)C(=O)O[C@@H]2CC(=C[C@H]([C@H]2OC(=O)c3cc(c(c(c3)O)O)O)OC(=O)c4cc(c(c(c4)O)O)O)C(=O)O