3-O-Caffeoylshikimic acid (CHEBI:175268)

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CHEBI:175268 - 3-O-Caffeoylshikimic acid

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ChEBI ID	CHEBI:175268
ChEBI Name	3-O-Caffeoylshikimic acid
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C16H16O8
Net Charge	0
Average Mass	336.296
Monoisotopic Mass	336.08452
SMILES	O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C=C(C(=O)O)C[C@@H](O)[C@@H]1O
InChI	InChI=1S/C16H16O8/c17-10-3-1-8(5-11(10)18)2-4-14(20)24-13-7-9(16(22)23)6-12(19)15(13)21/h1-5,7,12-13,15,17-19,21H,6H2,(H,22,23)/b4-2+/t12-,13-,15+/m1/s1
InChIKey	MRDAXWGGWWDUKL-VKJPNVGWSA-N

Roles Classification

Bronsted acid A molecular entity capable of donating a hydron to an acceptor (Brønsted base).

ChEBI Ontology

Outgoing Relation(s)
	3-O-Caffeoylshikimic acid (CHEBI:175268) is a hydroxycinnamic acid (CHEBI:24689)

IUPAC Name
(3R,4S,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-4,5-dihydroxycyclohexene-1-carboxylic acid

Manual Xrefs	Databases
8307341	ChemSpider

Registry Numbers	Sources
CAS:180981-12-8	ChemIDplus