4-O-Caffeoylshikimic acid (CHEBI:175270)

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CHEBI:175270 - 4-O-Caffeoylshikimic acid

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ChEBI ID	CHEBI:175270
ChEBI Name	4-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]1[C@H](O)C=C(C(=O)O)C[C@H]1O
InChI	InChI=1S/C16H16O8/c17-10-3-1-8(5-11(10)18)2-4-14(21)24-15-12(19)6-9(16(22)23)7-13(15)20/h1-6,12-13,15,17-20H,7H2,(H,22,23)/b4-2+/t12-,13-,15-/m1/s1
InChIKey	VTURJKQJEXSKNY-GDDAOPKQSA-N

Roles Classification

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

ChEBI Ontology

Outgoing Relation(s)
	4-O-Caffeoylshikimic acid (CHEBI:175270) is a hydroxycinnamic acid (CHEBI:24689)

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

Manual Xrefs	Databases
52084658	ChemSpider

Registry Numbers	Sources
CAS:180842-65-3	ChemIDplus