CHEBI:86332 - 1,3-dicaffeoylquinate

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ChEBI Name 1,3-dicaffeoylquinate
ChEBI ID CHEBI:86332
Definition A quinate that is the conjugate base of 1,3-dicaffeoylquinic acid.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information ChemicalBook:CB2409023, eMolecules:17665709, eMolecules:29913747, eMolecules:35779400, eMolecules:36749934, eMolecules:1937450, eMolecules:24639358
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Formula C25H23O12
Net Charge -1
Average Mass 515.44350
Monoisotopic Mass 515.11950
InChI InChI=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
InChIKey YDDUMTOHNYZQPO-RVXRWRFUSA-M
SMILES O[C@@H]1C[C@](C[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@H]1O)(OC(=O)\C=C\c1ccc(O)c(O)c1)C([O-])=O
Metabolite of Species Details
Centella asiatica (NCBI:txid48106) See: DOI
Roles Classification
Biological Role(s): plant metabolite
Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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 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
Last Modified
06 July 2015