3,4,5-Tri-O-galloylquinic acid

CAS Registry Number®

99745-62-7

CAS Name

3,4,5-Tri-O-galloylquinic acid

Molecular Formula

C28H24O18

Molecular Mass

648.48

Cite this Page

3,4,5-Tri-O-galloylquinic acid.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=99745-62-7 (retrieved 2024-11-26) (CAS RN: 99745-62-7).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1/C28H24O18/c29-12-1-9(2-13(30)20(12)35)24(38)44-18-7-28(43,27(41)42)8-19(45-25(39)10-3-14(31)21(36)15(32)4-10)23(18)46-26(40)11-5-16(33)22(37)17(34)6-11/h1-6,18-19,23,29-37,43H,7-8H2,(H,41,42)/t18-,19-,23-,28+/s2

InChIKey

InChIKey=PEOHIPMSHPWYAQ-ZMBIQPJUNA-N

SMILES

O(C(=O)C1=CC(O)=C(O)C(O)=C1)[C@H]2[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)C[C@@](C(O)=O)(O)C[C@@H]2OC(=O)C4=CC(O)=C(O)C(O)=C4

Canonical SMILES

O=C(O)C1(O)CC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C4=CC(O)=C(O)C(O)=C4)C1

Other Names for this Substance

  • Benzoic acid, 3,4,5-trihydroxy-, (1R,2α,3R,5α)-5-carboxy-5-hydroxy-1,2,3-cyclohexanetriyl ester, rel-
  • Benzoic acid, 3,4,5-trihydroxy-, 5-carboxy-5-hydroxy-1,2,3-cyclohexanetriyl ester, (1α,2α,3β,5α)-
  • 3,4,5-Tri-O-galloylquinic acid

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