RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0158836
RefMet name	TXA2
Systematic name	9S,11S-epoxy,15S-hydroxy-thromboxa-5Z,13E-dien-1-oic acid
Synonyms	PubChem Synonyms
Sum Composition	FA 20:4;O3	View other entries in RefMet with this sum composition
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
Molecular descriptors
Molfile	2590 (Download molfile/View MW Metabolite Database details)
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
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)
Chemical/Biochemical Classification
Super Class	Fatty Acyls
Main Class	Eicosanoids
Sub Class	Thromboxanes
Distribution of TXA2 in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting TXA2
External Links
Pubchem CID	5280497
LIPID MAPS	LMFA03030001
ChEBI ID	15627
KEGG ID	C02198
HMDB ID	HMDB0001452
Chemspider ID	4444137
Structural annotation level
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