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

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(11S)-hydroperoxy-(9Z,12Z)-octadecadienoate

	Properties	Image
MNX_ID	MNXM4154
reference	chebi:57467
formula	C₁₈H₃₁O₄
global charge	-1
mol weight	311.442
InChIKey	PLWDMWAXENHPLY-PDBSFCERSA-M
InChI	InChI=1S/C18H32O4/c1-2-3-4-8-11-14-17(22-21)15-12-9-6-5-7-10-13-16-18(19)20/h11-12,14-15,17,21H,2-10,13,16H2,1H3,(H,19,20)/p-1/b14-11-,15-12-/t17-/m0/s1
SMILES	CCCCC/C=C\[C@@H](/C=C\CCCCCCCC(=O)[O-])OO

MNX internals

InChI (mnx)	InChI=1/C18H32O4/c1-2-3-4-8-11-14-17(22-21)15-12-9-6-5-7-10-13-16-18(19)20/h11-12,14-15,17,21H,2-10,13,16H2,1H3,(H,19,20)/b14-11-,15-12-/t17-/m0/s1
SMILES (mnx)	[CH3:1][CH2:2][CH2:3][CH2:4][CH2:8]/[CH:11]=[CH:14]\[C@@H:17](/[CH:15]=[CH:12]\[CH2:9][CH2:6][CH2:5][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)	3
in models (compartimentalized)	1

Similar chemical compounds in external resources
Identifier	Description
CHEBI:57467 chebi:57467 PLWDMWAXENHPLY-PDBSFCERSA-M	(11S)-hydroperoxy-(9Z,12Z)-octadecadienoate (11S)-11-hydroperoxylinoleate (11S)-11-hydroperoxylinoleate anion (9Z,11S,12Z)-11-hydroperoxyoctadeca-9,12-dienoate
CHEBI:15657 chebi:15657 PLWDMWAXENHPLY-PDBSFCERSA-N	(11S)-11-hydroperoxylinoleic acid (9Z,11S,12Z)-11-hydroperoxyoctadeca-9,12-dienoic acid (9Z,12Z)-(11S)-11-Hydroperoxyoctadeca-9,12-dienoate (9Z,12Z)-(11S)-11-Hydroperoxyoctadeca-9,12-dienoic acid
metacyc.compound:CPD0-2064 metacycM:CPD0-2064 PLWDMWAXENHPLY-PDBSFCERSA-M	(11S)-HPODE (11S)-11-hydroperoxylinoleate (11S)-11-hydroperoxylinoleic acid (9Z,11S,12Z)-11-hydroperoxyoctadeca-9,12-dienoate (9Z,12Z)-(11S)-11-hydroperoxyoctadeca-9,12-dienoate
SLM:000597687 slm:000597687 PLWDMWAXENHPLY-PDBSFCERSA-M	(11S)-hydroperoxy-(9Z,12Z)-octadecadienoate
seed.compound:cpd04541 seedM:cpd04541 PLWDMWAXENHPLY-PDBSFCERSA-M	(9Z,12Z)-(11S)-11-Hydroperoxyoctadeca-9,12-dienoate (9Z,12Z)-(11S)-11-Hydroperoxyoctadeca-9,12-dienoic acid (9Z,12Z)-(11S)-11-hydroperoxyoctadeca-9,12-dienoate 11-hydroperoxyoctadeca-9,12-dienoic acid
sabiork.compound:9448 sabiorkM:9448 PLWDMWAXENHPLY-PDBSFCERSA-N	(9Z,12Z)-(11S)-11-Hydroperoxyoctadeca-9,12-dienoate 11(S)-HPODE
kegg.compound:C07338 keggC:C07338 PLWDMWAXENHPLY-PDBSFCERSA-N	(9Z,12Z)-(11S)-11-Hydroperoxyoctadeca-9,12-dienoic acid (9Z,12Z)-(11S)-11-Hydroperoxyoctadeca-9,12-dienoate
bigg.metabolite:CE6415 biggM:CE6415 PLWDMWAXENHPLY-PDBSFCERSA-M	11-HpODE
hmdb:HMDB0062281 PLWDMWAXENHPLY-PDBSFCERSA-N	11-HpODE (11S)-11-Hydroperoxylinoleate (9Z,11S,12Z)-11-Hydroperoxyoctadeca-9,12-dienoate (9Z,11S,12Z)-11-Hydroperoxyoctadeca-9,12-dienoic acid (9Z,12Z)-(11S)-11-Hydroperoxyoctadeca-9,12-dienoate (9Z,12Z)-(11S)-11-Hydroperoxyoctadeca-9,12-dienoic acid
vmhM:CE6415 vmhmetabolite:CE6415 PLWDMWAXENHPLY-PDBSFCERSA-M	11-HpODE 4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol
lipidmaps:LMFA02000115 lipidmapsM:LMFA02000115 PLWDMWAXENHPLY-PDBSFCERSA-N	11S-HpODE (9Z,12Z)-(11S)-11-Hydroperoxyoctadeca-9,12-dienoic acid 11-HpODE 11S-hydroperoxy-9Z,12Z-octadecadienoic acid FA 18:2 O2
seed.compound:cpd26401 seedM:cpd26401 PLWDMWAXENHPLY-PDBSFCERSA-M	linoleic acid hydroperoxide (11S)-11-hydroperoxylinoleate (11S)-11-hydroperoxylinoleic acid (9Z,11S,12Z)-11-hydroperoxyoctadeca-9,12-dienoate
hmdb:HMDB62281 chebi:10943 chebi:266 biggM:M_CE6415 keggC:M_C07338 seedM:M_cpd04541 seedM:M_cpd26401 vmhM:M_CE6415	secondary/obsolete/fantasy identifier