RefMet Compound Details

MW structure2590 (View MW Metabolite Database details)
RefMet nameTXA2
Systematic name9S,11S-epoxy,15S-hydroxy-thromboxa-5Z,13E-dien-1-oic acid
SMILESCCCCC[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 mass352.224975 (neutral)
Calculate m/z:   
View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
FormulaC20H32O5View other entries in RefMet with this formula
InChIInChI=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
InChIKeyDSNBHJFQCNUKMA-SCKDECHMSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassFatty Acyls
Main ClassEicosanoids
Sub ClassThromboxanes
Pubchem CID5280497
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving TXA2

Rxn IDKEGG ReactionEnzyme
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 IDHuman Pathway# of reactions
hsa00590 Arachidonic acid metabolism 1
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