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

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thromboxane B2

	Properties	Image
MNX_ID	MNXM1104004
reference	chebi:90696
formula	C₂₀H₃₃O₆
global charge	-1
mol weight	369.478
InChIKey	XNRNNGPBEPRNAR-JQBLCGNGSA-M
InChI	InChI=1S/C20H34O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h4,7,12-13,15-18,20-22,25H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/p-1/b7-4-,13-12+/t15-,16-,17-,18+,20?/m0/s1
SMILES	CCCCC[C@H](O)/C=C/[C@H]1OC(O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)[O-]

MNX internals

InChI (mnx)	InChI=1/C20H34O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h4,7,12-13,15-18,20-22,25H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/b7-4-,13-12+/t15-,16-,17-,18+,20?/m0/s1
SMILES (mnx)	[CH3:1][CH2:2][CH2:3][CH2:6][CH2:9][C@@H:15](/[CH:12]=[CH:13]/[C@@H:18]1[C@@H:16]([CH2:10]/[CH:7]=[CH:4]\[CH2:5][CH2:8][CH2:11][C:19](=[O:23])[OH:24])[C@@H:17]([OH:22])[CH2:14][CH:20]([OH:25])[O:26]1)[OH:21]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	14
in models (compartimentalized)	13

Similar chemical compounds in external resources
Identifier	Description
CHEBI:90696 chebi:90696 XNRNNGPBEPRNAR-JQBLCGNGSA-M	thromboxane B2 (5Z,13E,15S)-9alpha,11,15-trihydroxythromboxa-5,13-dien-1-oate thromboxane B2(1-)
lipidmaps:LMFA03030010 lipidmapsM:LMFA03030010 XNRNNGPBEPRNAR-JQBLCGNGSA-N	TXB2-d4 9S,11,15S-trihydroxy-thromboxa-5Z,13E-dien-1-oic acid-d4 Thromboxane B2-d4
lipidmaps:LMFA03030002 lipidmapsM:LMFA03030002 XNRNNGPBEPRNAR-JQBLCGNGSA-N	TXB2 9S,11,15S-trihydroxy-thromboxa-5Z,13E-dien-1-oic acid FA 20:3 O4 Thromboxane B2
vmhM:txb2 vmhmetabolite:txb2 XNRNNGPBEPRNAR-JQBLCGNGSA-M	Thromboxane B2
bigg.metabolite:txb2 biggM:txb2 XNRNNGPBEPRNAR-JQBLCGNGSA-M	Thromboxane B2 cytosol
hmdb:HMDB0003252 XNRNNGPBEPRNAR-JQBLCGNGSA-N	Thromboxane B2 (5Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]oxan-3-yl]hept-5-enoic acid TXB2 b2, Thromboxane thromboxane B2
seed.compound:cpd03552 seedM:cpd03552 kegg.compound:C05963 keggC:C05963 XNRNNGPBEPRNAR-JQBLCGNGSA-M XNRNNGPBEPRNAR-JQBLCGNGSA-N	Thromboxane B2 TXB2
bigg.metabolite:HC02180 biggM:HC02180 XNRNNGPBEPRNAR-JQBLCGNGSA-M	Thromboxane-b2
SLM:000597671 slm:000597671 XNRNNGPBEPRNAR-JQBLCGNGSA-M	thromboxane B2
metacyc.compound:CPD-24534 metacycM:CPD-24534 XNRNNGPBEPRNAR-JQBLCGNGSA-M	thromboxane B2 (5Z,13E,15S)-9alpha,11,15-trihydroxythromboxa-5,13-dien-1-oate (5Z,13E,15S)-9alpha,11,15-trihydroxythromboxa-5,13-dien-1-oic acid TXB2
reactome:R-ALL-443890 reactomeM:R-ALL-443890 CHEBI:28728 chebi:28728 XNRNNGPBEPRNAR-JQBLCGNGSA-N	thromboxane B2 (5Z,13E,15S)-9alpha,11,15-trihydroxythromboxa-5,13-dien-1-oic acid TXB2 Thromboxane B2
vmhM:HC02180 vmhmetabolite:HC02180 XNRNNGPBEPRNAR-JQBLCGNGSA-M	thromboxane-b2 (5Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]oxan-3-yl]hept-5-enoic acid
hmdb:HMDB0005070 hmdb:HMDB03252 hmdb:HMDB05070 chebi:26994 chebi:9576 biggM:M_HC02180 biggM:M_txb2 keggC:M_C05963 seedM:M_cpd03552 vmhM:M_HC02180 vmhM:M_txb2	secondary/obsolete/fantasy identifier