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

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(9R,10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoate

	Properties	Image
MNX_ID	MNXM4187
reference	chebi:63241
formula	C₁₈H₂₉O₄
global charge	-1
mol weight	309.426
InChIKey	RWKJTIHNYSIIHW-RWUWUJKWSA-M
InChI	InChI=1S/C18H30O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h3-4,6,8,11,14,17,21H,2,5,7,9-10,12-13,15-16H2,1H3,(H,19,20)/p-1/b4-3-,8-6-,14-11+/t17-/m0/s1
SMILES	CC/C=C\C/C=C\C=C\[C@@H](CCCCCCCC(=O)[O-])OO

MNX internals

InChI (mnx)	InChI=1/C18H30O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h3-4,6,8,11,14,17,21H,2,5,7,9-10,12-13,15-16H2,1H3,(H,19,20)/b4-3-,8-6-,14-11+/t17-/m0/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:19])[OH:20])[O:22][OH:21]

Parent-child relations graph

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

Similar chemical compounds in external resources
Identifier	Description
CHEBI:63241 chebi:63241 RWKJTIHNYSIIHW-RWUWUJKWSA-M	(9R,10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoate (10E,12Z,15Z)-(9R)-9-hydroperoxyoctadeca-10,12,15-trienoate (9R,10E,12Z,15Z)-9-hydroperoxy-10,12,15-octadecatrienoate (9R,10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoic acid anion 9(R)-HPOT(1-) 9(R)-HpOTrE(1-)
kegg.compound:C19936 keggC:C19936 RWKJTIHNYSIIHW-RWUWUJKWSA-N	(9R,10E,12Z,15Z)-9-Hydroperoxyoctadeca-10,12,15-trienoate
seed.compound:cpd21175 seedM:cpd21175 RWKJTIHNYSIIHW-RWUWUJKWSA-M	(9R,10E,12Z,15Z)-9-Hydroperoxyoctadeca-10,12,15-trienoate (9R,10E,12Z,15Z)-9-hydroperoxy-10,12,15-octadecatrienoate (9R,10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoate 9(R)-HPOTE
CHEBI:63237 chebi:63237 RWKJTIHNYSIIHW-RWUWUJKWSA-N	(9R,10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoic acid (10E,12Z,15Z)-(9R)-9-hydroperoxyoctadeca-10,12,15-trienoic acid 9(R)-HPOT 9(R)-HPOTE 9(R)-HpOTrE
metacyc.compound:CPD-13767 metacycM:CPD-13767 RWKJTIHNYSIIHW-RWUWUJKWSA-M	9(R)-HpOTre (9R,10E,12Z,15Z)-9-hydroperoxy-10,12,15-octadecatrienoate (9R,10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoate 9(R)-HPOTE
keggC:M_C19936 seedM:M_cpd21175	secondary/obsolete/fantasy identifier