trans-5-O-(4-coumaroyl)-D-quinic acid (CHEBI:15937)

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CHEBI:15937 - trans-5-O-(4-coumaroyl)-D-quinic acid

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ChEBI ID	CHEBI:15937
ChEBI Name	trans-5-O-(4-coumaroyl)-D-quinic acid
Stars
ASCII Name	trans-5-O-(4-coumaroyl)-D-quinic acid
Definition	The 5-O-(4-coumaroyl) derivative of (−)-quinic acid.
Secondary ChEBI IDs	CHEBI:10716, CHEBI:12866, CHEBI:27063, CHEBI:32351
Last Modified	28 July 2014
Downloads	Molfile

Formula	C16H18O8
Net Charge	0
Average Mass	338.312
Monoisotopic Mass	338.10017
SMILES	O=C(/C=C/c1ccc(O)cc1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O
InChI	InChI=1S/C16H18O8/c17-10-4-1-9(2-5-10)3-6-13(19)24-12-8-16(23,15(21)22)7-11(18)14(12)20/h1-6,11-12,14,17-18,20,23H,7-8H2,(H,21,22)/b6-3+/t11-,12-,14-,16+/m1/s1
InChIKey	BMRSEYFENKXDIS-OTCYKTEZSA-N

Roles Classification

Chemical Roles:	Bronsted acid A molecular entity capable of donating a hydron to an acceptor (Brønsted base). Bronsted acid A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
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)
	trans-5-O-(4-coumaroyl)-D-quinic acid (CHEBI:15937) has functional parent (−)-quinic acid (CHEBI:17521)
	trans-5-O-(4-coumaroyl)-D-quinic acid (CHEBI:15937) is a quinic acid (CHEBI:26493)
	trans-5-O-(4-coumaroyl)-D-quinic acid (CHEBI:15937) is conjugate acid of trans-5-O-(4-coumaroyl)-D-quinate (CHEBI:57575)
Incoming Relation(s)
	trans-5-O-(4-coumaroyl)-D-quinate (CHEBI:57575) is conjugate base of trans-5-O-(4-coumaroyl)-D-quinic acid (CHEBI:15937)

IUPAC Name
(1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyloxy]cyclohexanecarboxylic acid

Synonyms	Source
p-Coumaroyl quinic acid	KEGG COMPOUND
trans-5-O-(4-coumaroyl)-D-quinate	ChEBI
trans-5-O-(4-Coumaroyl)-D-quinate	KEGG COMPOUND
trans-5-O-(4-Coumaroyl)-D-quinate	KEGG COMPOUND

Manual Xrefs	Databases
C12208	KEGG COMPOUND