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5-O-[(E)-caffeoyl]-D-quinate

Properties

Image

Occurences in reactions

MNX_ID

MNXM727309

	#reac
in my sandbox	0
in MNXref (generic)	3
in models (compartimentalized)	0

formula

C₁₆H₁₇O₉

charge

-1

mass

353.08781

reference

chebi:57754

InChIKey

CWVRJTMFETXNAD-NXLLHMKUSA-M

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)/p-1/b4-2+/t11-,12-,14+,16-/m1/s1

SMILES

O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@@](O)(C(=O)[O-])C[C@@H](O)[C@@H]1O

Parent-child relations graph

Deprecated MNXref IDs graph

Similar chemical compounds in external resources
Identifier	Description
CHEBI:57754 chebi:57754	5-O-[(E)-caffeoyl]-D-quinate (1R,3R,4S,5R)-3-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexanecarboxylate 1D-[1(OH),3,4/5]-3-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexanecarboxylate trans-5-O-caffeoyl-D-quinate trans-5-O-caffeoyl-D-quinate anion
hmdb:HMDB0240477	5-Caffeoylquinic acid (1R,3R,4S,5R)-3-[(2E)-3-(3,4-Dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexanecarboxylate (1R,3R,4S,5R)-3-[(2E)-3-(3,4-Dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexanecarboxylic acid (1R,3R,4S,5R)-3-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4,5-trihydroxycyclohexane-1-carboxylic acid 5'-O-Caffeoylquinic acid 5-Caffeoylquinate 5-O-Caffeoylquinic acid Caffeoyl quinate Caffeoyl quinic acid Neochlorogenate Neochlorogenic acid neochlorogenic acid trans-5-O-Caffeoyl-D-quinate trans-5-O-Caffeoyl-D-quinic acid trans-Neochlorogenate trans-Neochlorogenic acid
sabiork.compound:14243 sabiorkM:14243	Caffeoyl quinic acid
seed.compound:cpd17381 seedM:cpd17381	Neochlorogenate Neochlorogenic acid trans-Neochlorogenic acid
kegg.compound:C17147 keggC:C17147	Neochlorogenic acid Neochlorogenate trans-Neochlorogenic acid
sabiork.compound:6938 sabiorkM:6938	trans-5-O-caffeoyl-D-quinate
CHEBI:16384 chebi:16384	trans-5-O-caffeoyl-D-quinic acid (1R,3R,4S,5R)-3-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexanecarboxylic acid 1D-[1(OH),3,4/5]-3-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexanecarboxylic acid Caffeoyl quinic acid Neochlorogenate Neochlorogenic acid trans-5-O-Caffeoyl-D-quinate trans-Neochlorogenic acid
chebi:10717 chebi:12867 chebi:27064 chebi:31333 keggC:M_C17147 seedM:M_cpd17381	secondary/obsolete/fantasy identifier