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

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9(S)-HOTrE

	Properties	Image
MNX_ID	MNXM723544
reference	chebi:80447
formula	C₁₈H₃₀O₃
global charge	0
mol weight	294.435
InChIKey	RIGGEAZDTKMXSI-MEBVTJQTSA-N
InChI	InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8,11,14,17,19H,2,5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b4-3-,8-6-,14-11+/t17-/m1/s1
SMILES	CC/C=C\C/C=C\C=C\[C@@H](O)CCCCCCCC(=O)O

MNX internals

InChI (mnx)	InChI=1/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8,11,14,17,19H,2,5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b4-3-,8-6-,14-11+/t17-/m1/s1
SMILES (mnx)	[CH3:1][CH2:2]/[CH:3]=[CH:4]\[CH2:5]/[CH:6]=[CH:8]\[CH:11]=[CH:14]\[C@H:17]([CH2:15][CH2:12][CH2:9][CH2:7][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:80447 chebi:80447 RIGGEAZDTKMXSI-MEBVTJQTSA-N	9(S)-HOTrE (9S)-(10E,12Z,15Z)-9-Hydroxyoctadecatri-10,12,15-enoic acid (9S,10E,12Z,15Z)-9-hydroxyoctadeca-10,12,15-trienoic acid (9S,10E,12Z,15Z)-9-hydroxyoctadecatrienoic acid 9(S)-HOT 9-Hydroxy-10,12,15-octadecatrienoic acid 9S-HOTrE
metacyc.compound:CPD-17614 metacycM:CPD-17614 RIGGEAZDTKMXSI-MEBVTJQTSA-M	9(S)-HOTrE (9S)-(10E,12Z,15Z)-9-Hydroxyoctadecatri-10,12,15-enoic acid (9S,10E,12Z,15Z)-9-hydroxyoctadeca-10,12,15-trienoic acid (9S,10E,12Z,15Z)-9-hydroxyoctadecatrienoic acid 9(S)-HOT 9(S)-hydroxy-(10E,12Z,15Z)-octadeca-10,12,15-trienoate 9-Hydroxy-10,12,15-octadecatrienoic acid 9S-HOTrE
kegg.compound:C16326 keggC:C16326 RIGGEAZDTKMXSI-MEBVTJQTSA-N	9(S)-HOT (9S)-(10E,12Z,15Z)-9-Hydroxyoctadecatri-10,12,15-enoic acid 9(S)-HOTrE
seed.compound:cpd15042 seedM:cpd15042 RIGGEAZDTKMXSI-MEBVTJQTSA-M	9(S)-HOT (9S)-(10E,12Z,15Z)-9-Hydroxyoctadecatri-10,12,15-enoic acid 9(S)-HOTrE 9(S)-hydroxy-(10E,12Z,15Z)-octadeca-10,12,15-trienoate
lipidmaps:LMFA02000024 lipidmapsM:LMFA02000024 RIGGEAZDTKMXSI-MEBVTJQTSA-N	9S-HOTrE 9-HOTrE 9S-hydroxy-10E,12Z,15Z-octadecatrienoic acid FA 18:3 O
keggC:M_C16326 seedM:M_cpd15042	secondary/obsolete/fantasy identifier