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

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(5Z,9E,14Z)-(8xi,11R,12S)-11,12-Epoxy-8-hydroxyicosa-5,9,14-trienoic acid

MNXM722776 is deprecated and here replaced by MNXM1106147
!!! Alternative mappings exist !!!

	Properties	Image
MNX_ID	MNXM1106147
reference	keggC:C04849
formula	C₂₀H₃₂O₄
global charge	0
mol weight	336.472
InChIKey	SGTUOBURCVMACZ-NSIHWEAISA-N
InChI	InChI=1S/C20H32O4/c1-2-3-4-5-6-10-13-18-19(24-18)16-15-17(21)12-9-7-8-11-14-20(22)23/h6-7,9-10,15-19,21H,2-5,8,11-14H2,1H3,(H,22,23)/b9-7-,10-6-,16-15+/t17?,18?,19-/m0/s1
SMILES	CCCCC/C=C\CC1O[C@H]1/C=C/C(O)C/C=C\CCCC(=O)O

MNX internals

InChI (mnx)	InChI=1/C20H32O4/c1-2-3-4-5-6-10-13-18-19(24-18)16-15-17(21)12-9-7-8-11-14-20(22)23/h6-7,9-10,15-19,21H,2-5,8,11-14H2,1H3,(H,22,23)/b9-7-,10-6-,16-15+/t17?,18?,19-/m0/s1
SMILES (mnx)	[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5]/[CH:6]=[CH:10]\[CH2:13][CH:18]1[C@H:19](/[CH:16]=[CH:15]/[CH:17]([CH2:12]/[CH:9]=[CH:7]\[CH2:8][CH2:11][CH2:14][C:20](=[O:22])[OH:23])[OH:21])[O:24]1

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	5
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
kegg.compound:C04849 keggC:C04849 SGTUOBURCVMACZ-NSIHWEAISA-N	(5Z,9E,14Z)-(8xi,11R,12S)-11,12-Epoxy-8-hydroxyicosa-5,9,14-trienoic acid (5Z,9E,14Z)-(8xi,11R,12S)-11,12-Epoxy-8-hydroxyicosa-5,9,14-trienoate Hepoxilin A3
bigg.metabolite:C04849 biggM:C04849 SGTUOBURCVMACZ-NSIHWEAISA-N	(5Z,9E,14Z)-(8xi,11R,12S)-11,12-epoxy-8-hydroxyicosa-5,9,14-trienoate
hmdb:HMDB0062619 SGTUOBURCVMACZ-NSIHWEAISA-N	(5Z,9E,14Z)-(8xi,11R,12S)-11,12-epoxy-8-hydroxyicosa-5,9,14-trienoic Acid (5Z,9E)-8-hydroxy-10-[(2S)-3-[(2Z)-oct-2-en-1-yl]oxiran-2-yl]deca-5,9-dienoic acid (5Z,9E,14Z)-(8XI,11R,12S)-11,12-epoxy-8-hydroxyicosa-5,9,14-trienoate (5Z,9E,14Z)-(8XI,11R,12S)-11,12-epoxy-8-hydroxyicosa-5,9,14-trienoic acid 8-EH-2 8-Hydroxy-11,12-epoxyeicosa-5,9,14-trienoic acid HXA3 CPD Hepoxilin a Hepoxilin a3 Hexophilin a3
hmdb:HMDB62619 biggM:M_C04849 keggC:M_C04849	secondary/obsolete/fantasy identifier