RefMet Compound Details

MW structure	2590 (View MW Metabolite Database details)
RefMet name	TXA2
Systematic name	9S,11S-epoxy,15S-hydroxy-thromboxa-5Z,13E-dien-1-oic acid
SMILES	CCCCC[C@@H](/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H]2C[C@H](O1)O2)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	352.224975 (neutral)	Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C20H32O5	View other entries in RefMet with this formula
InChI	InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18-14-20(24-17)25-18)10-7-4-5-8-11-19(22)23/h4,7,12-13,15-18,20-21H,2-3,5-6,8-11,14 H2,1H3,(H,22,23)/b7-4-,13-12+/t15-,16+,17+,18-,20+/m0/s1
InChIKey	DSNBHJFQCNUKMA-SCKDECHMSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Fatty Acyls
Main Class	Eicosanoids
Sub Class	Thromboxanes
Pubchem CID	5280497
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving TXA2

Rxn ID	KEGG Reaction	Enzyme
R02268	Prostaglandin H2 <=> Thromboxane A2	(5Z,13E)-(15S)-9alpha,11alpha-Epidioxy-15-hydroxyprosta-5,13-thromboxane-A2-isomerase

Table of KEGG human pathways containing TXA2

Pathway ID	Human Pathway	# of reactions
hsa00590	Arachidonic acid metabolism	1