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

MNXM727311 is deprecated and replaced by MNXM727309
PropertiesImage
MNX_IDMNXM727309 Image of MNXM727309
referencechebi:57754
formulaC16H17O9
global charge-1
mol weight353.303
InChIKeyCWVRJTMFETXNAD-NXLLHMKUSA-M
InChIInChI=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
SMILESO=C(/C=C/C1=CC(O)=C(O)C=C1)O[C@@H]1C[C@@](O)(C(=O)[O-])C[C@@H](O)[C@@H]1O
MNX internals
InChI (mnx)InChI=1/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 Image of MNXM727309
SMILES (mnx)[CH:1]1=[CH:3][C:9]([OH:17])=[C:10]([OH:18])[CH:5]=[C:8]1/[CH:2]=[CH:4]/[C:13](=[O:20])[O:25][C@@H:12]1[CH2:7][C@:16]([C:15](=[O:22])[OH:23])([OH:24])[CH2:6][C@@H:11]([OH:19])[C@@H:14]1[OH:21]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)3
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:57754
chebi:57754
CWVRJTMFETXNAD-NXLLHMKUSA-M 		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
CWVRJTMFETXNAD-NXLLHMKUSA-N 		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
CWVRJTMFETXNAD-NXLLHMKUSA-N 		Caffeoyl quinic acid

seed.compound:cpd17381
seedM:cpd17381
CWVRJTMFETXNAD-NXLLHMKUSA-M 		Neochlorogenate
Neochlorogenic acid
trans-Neochlorogenic acid

kegg.compound:C17147
keggC:C17147
CWVRJTMFETXNAD-NXLLHMKUSA-N 		Neochlorogenic acid
Neochlorogenate
trans-Neochlorogenic acid

sabiork.compound:6938
sabiorkM:6938
CWVRJTMFETXNAD-NXLLHMKUSA-N 		trans-5-O-caffeoyl-D-quinate

CHEBI:16384
chebi:16384
CWVRJTMFETXNAD-NXLLHMKUSA-N 		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