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

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(5Z,9E,14Z)-(8xi,11xi,12S)-8,11,12-trihydroxyicosa-5,9,14-trienoate

MNXM5376 is deprecated and here replaced by MNXM737893
!!! Alternative mappings exist !!!

	Properties	Image
MNX_ID	MNXM737893
reference	chebi:57448
formula	C₂₀H₃₃O₅
global charge	-1
mol weight	353.479
InChIKey	WPLPEZUSILBTGP-LTNYKQEOSA-M
InChI	InChI=1S/C20H34O5/c1-2-3-4-5-6-10-13-18(22)19(23)16-15-17(21)12-9-7-8-11-14-20(24)25/h6-7,9-10,15-19,21-23H,2-5,8,11-14H2,1H3,(H,24,25)/p-1/b9-7-,10-6-,16-15+/t17?,18-,19?/m1/s1
SMILES	CCCCC/C=C\C[C@@H](O)C(O)/C=C/C(O)C/C=C\CCCC(=O)[O-]

MNX internals

InChI (mnx)	InChI=1/C20H34O5/c1-2-3-4-5-6-10-13-18(22)19(23)16-15-17(21)12-9-7-8-11-14-20(24)25/h6-7,9-10,15-19,21-23H,2-5,8,11-14H2,1H3,(H,24,25)/b9-7-,10-6-,16-15+/t17?,18-,19?/m1/s1
SMILES (mnx)	[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5]/[CH:6]=[CH:10]\[CH2:13][C@H:18]([CH:19](/[CH:16]=[CH:15]/[CH:17]([CH2:12]/[CH:9]=[CH:7]\[CH2:8][CH2:11][CH2:14][C:20](=[O:24])[OH:25])[OH:21])[OH:23])[OH:22]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	2
in models (compartimentalized)	3

Similar chemical compounds in external resources
Identifier	Description
CHEBI:57448 chebi:57448 WPLPEZUSILBTGP-LTNYKQEOSA-M	(5Z,9E,14Z)-(8xi,11xi,12S)-8,11,12-trihydroxyicosa-5,9,14-trienoate (5Z,9E,12S,14Z)-8,11,12-trihydroxyicosa-5,9,14-trienoate
bigg.metabolite:C04843 biggM:C04843 WPLPEZUSILBTGP-LTNYKQEOSA-M	(5Z,9E,12S,14Z)-8,11,12-trihydroxyicosa-5,9,14-trienoate
vmhM:C04843 vmhmetabolite:C04843 WPLPEZUSILBTGP-LTNYKQEOSA-M	(5Z,9E,12S,14Z)-8,11,12-trihydroxyicosa-5,9,14-trienoate 4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol
lipidmaps:LMFA03050022 lipidmapsM:LMFA03050022 WPLPEZUSILBTGP-LTNYKQEOSA-N	(5Z,9E,12S,14Z)-8,11,12-trihydroxyicosa-5,9,14-trienoic acid (5Z,9E,12S,14Z)-8,11,12-trihydroxyicosa-5,9,14-trienoic acid FA 20:3 O3
reactome:R-ALL-2142713 reactomeM:R-ALL-2142713 CHEBI:15630 chebi:15630 WPLPEZUSILBTGP-LTNYKQEOSA-N	(5Z,9E,12S,14Z)-8,11,12-trihydroxyicosa-5,9,14-trienoic acid (5Z,9E,14Z)-(8xi,11xi,12S)-8,11,12-Trihydroxyicosa-5,9,14-trienoate (5Z,9E,14Z)-(8xi,11xi,12S)-8,11,12-Trihydroxyicosa-5,9,14-trienoic acid
kegg.compound:C04843 keggC:C04843 WPLPEZUSILBTGP-LTNYKQEOSA-M	(5Z,9E,14Z)-(8xi,11xi,12S)-8,11,12-Trihydroxyicosa-5,9,14-trienoate (5Z,9E,14Z)-(8xi,11xi,12S)-8,11,12-Trihydroxyicosa-5,9,14-trienoic acid Trioxilin A3
seed.compound:cpd02940 seedM:cpd02940 WPLPEZUSILBTGP-ADMPAMIKSA-M	Trioxilin A3 (5Z,9E,14Z)-(8xi,11xi,12S)-8,11,12-Trihydroxyicosa-5,9,14-trienoate (5Z,9E,14Z)-(8xi,11xi,12S)-8,11,12-Trihydroxyicosa-5,9,14-trienoic acid (5Z,9E,14Z)-(8xi,11xi,12S)-8,11,12-trihydroxyicosa-5,9,14-trienoate trioxilin A3
metacyc.compound:CPD-2046 metacycM:CPD-2046 WPLPEZUSILBTGP-ADMPAMIKSA-M	trioxilin A3 (5Z,9E,14Z)-(8xi,11xi,12S)-8,11,12-trihydroxyicosa-5,9,14-trienoate
chebi:10922 chebi:18598 chebi:253 biggM:M_C04843 keggC:M_C04843 seedM:M_cpd02940 vmhM:M_C04843	secondary/obsolete/fantasy identifier