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CHEBI:86332 - 1,3-dicaffeoylquinate

ChEBI IDCHEBI:86332
ChEBI Name1,3-dicaffeoylquinate
Stars
DefinitionA quinate that is the conjugate base of 1,3-dicaffeoylquinic acid.
Last Modified6 July 2015
Submitternamrata
DownloadsMolfile
FormulaC25H23O12
Net Charge-1
Average Mass515.447
Monoisotopic Mass515.11950
SMILESO=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@@](OC(=O)/C=C/c2ccc(O)c(O)c2)(C(=O)[O-])C[C@@H](O)[C@@H]1O
InChIInChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(24(34)35,11-19(30)23(20)33)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,33H,11-12H2,(H,34,35)/p-1/b7-3+,8-4+/t19-,20-,23+,25-/m1/s1
InChIKeyYDDUMTOHNYZQPO-RVXRWRFUSA-M
Species of MetaboliteComponentSourceComments
Centella asiatica (ncbitaxon:48106) - DOI (10.1007/s11816-015-0350-y)
Roles Classification
Biological Role:
plant metabolite  Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
ChEBI Ontology
Outgoing Relation(s)
1,3-dicaffeoylquinate (CHEBI:86332) has role plant metabolite (CHEBI:76924)
1,3-dicaffeoylquinate (CHEBI:86332) is a quinate (CHEBI:26490)
1,3-dicaffeoylquinate (CHEBI:86332) is conjugate base of 1,3-dicaffeoylquinic acid (CHEBI:520)
Incoming Relation(s)
1,3-dicaffeoylquinic acid (CHEBI:520) is conjugate acid of 1,3-dicaffeoylquinate (CHEBI:86332)
IUPAC Name 
(1R,3R,4S,5R)-1,3-bis{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-4,5-dihydroxycyclohexane-1-carboxylate