CHEBI:139434 - (1S,3S,4R,5R)-3-{[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoyl]oxy}-1,4,5-trihydroxycyclohexanecarboxylic acid

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name (1S,3S,4R,5R)-3-{[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoyl]oxy}-1,4,5-trihydroxycyclohexanecarboxylic acid
ChEBI ID CHEBI:139434
ChEBI ASCII Name (1S,3S,4R,5R)-3-{[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoyl]oxy}-1,4,5-trihydroxycyclohexanecarboxylic acid
Stars This entity has been manually annotated by a third party.
Supplier Information
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Formula C16H18O9
Net Charge 0
Average Mass 354.309
Monoisotopic Mass 354.09508
InChI InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12+,14-,16+/m1/s1
InChIKey CWVRJTMFETXNAD-YRKFRAOSSA-N
SMILES C=1C=C(C(=CC1/C=C/C(=O)O[C@H]2C[C@@](C[C@H]([C@H]2O)O)(C(=O)O)O)O)O
Roles Classification
Chemical Role(s): Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
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.
(via quinic acid )
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ChEBI Ontology
Outgoing (1S,3S,4R,5R)-3-{[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoyl]oxy}-1,4,5-trihydroxycyclohexanecarboxylic acid (CHEBI:139434) is a quinic acid (CHEBI:26493)
Manual Xref Database
28944712 ChemSpider
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Last Modified
15 January 2018