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

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2-HoTrE

	Properties	Image
MNX_ID	MNXM101628
reference	chebi:165778
formula	C₁₈H₃₀O₃
global charge	0
mol weight	294.435
InChIKey	JQXGCBKGIBTCHY-PDBXOOCHSA-N
InChI	InChI=1S/C18H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h3-4,6-7,9-10,17,19H,2,5,8,11-16H2,1H3,(H,20,21)/b4-3-,7-6-,10-9-
SMILES	CC/C=C\C/C=C\C/C=C\CCCCCCC(O)C(=O)O

MNX internals

InChI (mnx)	InChI=1/C18H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h3-4,6-7,9-10,17,19H,2,5,8,11-16H2,1H3,(H,20,21)/b4-3-,7-6-,10-9-/t17?
SMILES (mnx)	[CH3:1][CH2:2]/[CH:3]=[CH:4]\[CH2:5]/[CH:6]=[CH:7]\[CH2:8]/[CH:9]=[CH:10]\[CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][CH2:16][CH:17]([C:18](=[O:20])[OH:21])[OH:19]

Parent-child relations graph

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

Similar chemical compounds in external resources
Identifier	Description
CHEBI:165778 chebi:165778 JQXGCBKGIBTCHY-PDBXOOCHSA-N	2-HoTrE (9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienoic acid
lipidmaps:LMFA02000183 lipidmapsM:LMFA02000183 JQXGCBKGIBTCHY-PDBXOOCHSA-N	2-HOTrE 2-hydroxy-9Z,12Z,15Z-octadecatrienoic acid FA 18:3 O alpha-Hydroxy-alpha-linolenic acid alpha-Hydroxylinolenic acid