MetaNetX
Automated Model Construction and Genome Annotation for Large-Scale Metabolic Networks

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5-O-[(E)-caffeoyl]-shikimate

	Properties	Image
MNX_ID	MNXM4499
reference	chebi:91005
formula	C₁₆H₁₅O₈
global charge	-1
mol weight	335.288
InChIKey	QMPHZIPNNJOWQI-GDDAOPKQSA-M
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/h1-6,12-13,15,17-19,21H,7H2,(H,22,23)/p-1/b4-2+/t12-,13-,15-/m1/s1
SMILES	O=C(/C=C/C1=CC=C(O)C(O)=C1)O[C@@H]1CC(C(=O)[O-])=C[C@@H](O)[C@H]1O

MNX internals

InChI (mnx)	InChI=1/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/h1-6,12-13,15,17-19,21H,7H2,(H,22,23)/b4-2+/t12-,13-,15-/m1/s1
SMILES (mnx)	[CH:1]1=[CH:3][C:10]([OH:17])=[C:11]([OH:18])[CH:5]=[C:8]1/[CH:2]=[CH:4]/[C:14](=[O:20])[O:24][C@@H:13]1[CH2:7][C:9]([C:16](=[O:22])[OH:23])=[CH:6][C@@H:12]([OH:19])[C@H:15]1[OH:21]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	12
in models (compartimentalized)	1

Similar chemical compounds in external resources
Identifier	Description
CHEBI:91005 chebi:91005 QMPHZIPNNJOWQI-GDDAOPKQSA-M	5-O-[(E)-caffeoyl]-shikimate (3R,4R,5R)-5-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3,4-dihydroxycyclohex-1-ene-1-carboxylate 5-(trans-caffeoyl)shikimate 5-O-caffeoylshikimate 5-[(E)-caffeoyl]shikimate 5-caffeoylshikimate caffeoylshikimate
kegg.compound:C10434 keggC:C10434 QMPHZIPNNJOWQI-GDDAOPKQSA-N	5-O-Caffeoylshikimic acid
sabiork.compound:12518 sabiorkM:12518 QMPHZIPNNJOWQI-GDDAOPKQSA-N	5-O-Caffeoylshikimic acid 5-O-Caffeoylshikimate
seed.compound:cpd07322 seedM:cpd07322 QMPHZIPNNJOWQI-DUXPYHPUSA-M	5-O-Caffeoylshikimic acid 5-O-caffeoylshikimate 5-O-caffeoylshikimic acid caffeoylshikimic acid
metacyc.compound:CAFFEOYLSHIKIMATE metacycM:CAFFEOYLSHIKIMATE QMPHZIPNNJOWQI-GDDAOPKQSA-M	5-O-caffeoylshikimate 5--O-caffeoylshikimic acid caffeoylshikimate caffeoylshikimic acid
CHEBI:2106 chebi:2106 QMPHZIPNNJOWQI-GDDAOPKQSA-N	5-[(E)-caffeoyl]shikimic acid (3R,4R,5R)-5-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3,4-dihydroxycyclohex-1-ene-1-carboxylic acid 5-(trans-caffeoyl)shikimic acid 5-caffeoylshikimic acid
hmdb:HMDB0033999 QMPHZIPNNJOWQI-GDDAOPKQSA-N	Dattelic acid (3R,4R,5R)-5-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3,4-dihydroxycyclohex-1-ene-1-carboxylic acid 5-Caffeoylshikimate 5-Caffeoylshikimic acid 5-O-Caffeoylshikimate 5-O-Caffeoylshikimic acid 5-O-caffeoylshikimic acid 5-[(e)-Caffeoyl]shikimate Caffeoylshikimate Caffeoylshikimic acid Dactylifric acid Dattelate trans-5-O-Caffeoylshikimic acid trans-Caffeic acid 5-O-shikimate
CHEBI:175271 chebi:175271 QMPHZIPNNJOWQI-DUXPYHPUSA-N	Dattelic acid 5-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,4-dihydroxycyclohexene-1-carboxylic acid
seed.compound:cpd22504 seedM:cpd22504 QMPHZIPNNJOWQI-GDDAOPKQSA-M	caffeoylshikimate 5--O-caffeoylshikimic acid
hmdb:HMDB33999 chebi:133566 keggC:M_C10434 seedM:M_cpd07322 seedM:M_cpd22504	secondary/obsolete/fantasy identifier