Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	2590
Common Name:	TXA2
Systematic Name:	9S,11S-epoxy,15S-hydroxy-thromboxa-5Z,13E-dien-1-oic acid
RefMet Name:	TXA2
Synonyms:	Thromboxane A2 [PubChem Synonyms]
Exact Mass:	352.2250 (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-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C20H32O5
InChIKey:	DSNBHJFQCNUKMA-SCKDECHMSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Eicosanoids [FA03]
LIPID MAPS subclass:	Thromboxanes [FA0303]
SMILES:	CCCCC[C@@H](/C=C/[C@@H]1[C@@H](C/C=CCCCC(=O)O)[C@@H]2C[C@H](O1)O2)O
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5280497
LIPID MAPS ID:	LMFA03030001
CHEBI ID:	15627
HMDB ID:	HMDB0001452
KEGG ID:	C02198
Chemspider ID:	4444137
METLIN ID:	6253
Plant Metabolite Hub(Pmhub):	MS000017490

Calculated physicochemical properties (?):

Heavy Atoms:	25
Rings:	3
Aromatic Rings:	0
Rotatable Bonds:	12
van der Waals Molecular volume:	362.07 Å3 molecule-1
Toplogical Polar Sufrace Area:	80.13 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	5
logP:	4.96
Molar Refractivity:	98.22
Fraction sp3 Carbons:	0.75
sp3 Carbons:	15

Human Pathway links:

HMDB and KEGG pathways containing this metabolite

REACTOME pathways containing this metabolite

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y