CHEBI:231591 - 3,5-di-O-caffeoyl quinate

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name 3,5-di-O-caffeoyl quinate
ChEBI ID CHEBI:231591
ChEBI ASCII Name 3,5-di-O-caffeoyl quinate
Definition Major species at pH 7.3.
Stars This entity has been manually annotated by a third party.
Submitter Kristian Axelsen
Supplier Information ZINC000062237763
Download Molfile XML SDF
Formula C25H23O12
Net Charge -1
Average Mass 515.448
Monoisotopic Mass 515.11950
InChI InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(30)36-19-11-25(35,24(33)34)12-20(23(19)32)37-22(31)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-29,32,35H,11-12H2,(H,33,34)/p-1/b7-3+,8-4+/t19-,20-,23-,25+/m1/s1
InChIKey KRZBCHWVBQOTNZ-PSEXTPKNSA-M
SMILES C1[C@H]([C@H]([C@H](OC(/C=C/C2=CC=C(C(=C2)O)O)=O)C[C@]1(O)C(=O)[O-])O)OC(/C=C/C3=CC(=C(C=C3)O)O)=O
ChEBI Ontology
Outgoing 3,5-di-O-caffeoyl quinate (CHEBI:231591) is a cyclitol carboxylic acid anion (CHEBI:36125)
3,5-di-O-caffeoyl quinate (CHEBI:231591) is conjugate base of 3,5-di-O-caffeoyl quinic acid (CHEBI:65751)
Incoming 3,5-di-O-caffeoyl quinic acid (CHEBI:65751) is conjugate acid of 3,5-di-O-caffeoyl quinate (CHEBI:231591)
Synonym Source
3,5-di-O-caffeoyl quinate UniProt
Manual Xref Database
CPD-27088 MetaCyc accession
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