3,4,5-Tri-O-galloylquinic acid
CAS Registry Number®
99745-62-7
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CAS Name
3,4,5-Tri-O-galloylquinic acidMolecular Formula
C28H24O18Molecular Mass
648.48Cite 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/ChemicalDetail.aspx?ref=99745-62-7 (retrieved ) (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
