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

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13(S)-HOTrE

	Properties	Image
MNX_ID	MNXM723256
reference	chebi:84441
formula	C₁₈H₃₀O₃
global charge	0
mol weight	294.435
InChIKey	KLLGGGQNRTVBSU-FQSPHKRJSA-N
InChI	InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h3,7,9,11-12,15,17,19H,2,4-6,8,10,13-14,16H2,1H3,(H,20,21)/b9-7-,11-3-,15-12+/t17-/m0/s1
SMILES	CC/C=C\C[C@H](O)/C=C/C=C\CCCCCCCC(=O)O

MNX internals

InChI (mnx)	InChI=1/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h3,7,9,11-12,15,17,19H,2,4-6,8,10,13-14,16H2,1H3,(H,20,21)/b9-7-,11-3-,15-12+/t17-/m0/s1
SMILES (mnx)	[CH3:1][CH2:2]/[CH:3]=[CH:11]\[CH2:14][C@@H:17](/[CH:15]=[CH:12]/[CH:9]=[CH:7]\[CH2:5][CH2:4][CH2:6][CH2:8][CH2:10][CH2:13][CH2:16][C:18](=[O:20])[OH:21])[OH:19]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	2
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:84441 chebi:84441 KLLGGGQNRTVBSU-FQSPHKRJSA-N	13(S)-HOTrE (9Z,11E,13S,15Z)-13-hydroxyoctadeca-9,11,15-trienoic acid (9Z,11E,15Z)-(13S)-13-hydroxyoctadeca-9,11,15-trienoic acid
CHEBI:90773 chebi:90773 KLLGGGQNRTVBSU-FQSPHKRJSA-M	13(S)-HOTrE(1-) (9Z,11E,13S,15Z)-13-hydroxyoctadeca-9,11,15-trienoate (9Z,11E,13S,15Z)-13-hydroxyoctadecatrienoate 13S-HOTrE
metacyc.compound:CPD-14994 metacycM:CPD-14994 KLLGGGQNRTVBSU-FQSPHKRJSA-M	13(S)-HOTrE(alpha) (9Z,11E,13S,15Z)-13-hydroxyoctadeca-9,11,15-trienoate 13(S)-HOTrE
seed.compound:cpd15032 seedM:cpd15032 KLLGGGQNRTVBSU-FQSPHKRJSA-M	13(S)-HOT (9Z,11E,13S,15Z)-13-Hydroxyoctadeca-9,11,15-trienoic acid (9Z,11E,13S,15Z)-13-hydroxyoctadeca-9,11,15-trienoate (9Z,11E,14Z)-(13S)-13-Hydroxyoctadeca-9,11,14-trienoic acid (9Z,11E,15Z)-(13S)-13-Hydroxyoctadeca-9,11,15-trienoic acid (9Z,11E,15Z)-(13S)-Hydroxyoctadeca-9,11,15-trienoate 13(S)-HOTrE
kegg.compound:C16316 keggC:C16316 KLLGGGQNRTVBSU-FQSPHKRJSA-N	13(S)-HOT (9Z,11E,13S,15Z)-13-Hydroxyoctadeca-9,11,15-trienoic acid (9Z,11E,15Z)-(13S)-13-Hydroxyoctadeca-9,11,15-trienoic acid (9Z,11E,15Z)-(13S)-Hydroxyoctadeca-9,11,15-trienoate 13(S)-HOTrE
lipidmaps:LMFA02000051 lipidmapsM:LMFA02000051 KLLGGGQNRTVBSU-FQSPHKRJSA-N	13S-HOTrE 13-HoTrE 13S-hydroxy-9Z,11E,15Z-octadecatrienoic acid FA 18:3 O
chebi:80442 keggC:M_C16316 seedM:M_cpd15032	secondary/obsolete/fantasy identifier