Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	2591
Common Name:	TXB2
Systematic Name:	9S,11,15S-trihydroxy-thromboxa-5Z,13E-dien-1-oic acid
RefMet Name:	TXB2
Synonyms:	Thromboxane B2 [PubChem Synonyms]
Exact Mass:	370.2355 (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:	C20H34O6
InChIKey:	XNRNNGPBEPRNAR-JQBLCGNGSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Eicosanoids [FA03]
LIPID MAPS subclass:	Thromboxanes [FA0303]
Massbank MS spectra:	View MS spectra
SMILES:	CCCCC[C@@H](/C=C/[C@@H]1[C@@H](C/C=CCCCC(=O)O)[C@H](CC(O)O1)O)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:	5283137
LIPID MAPS ID:	LMFA03030002
CHEBI ID:	28728
HMDB ID:	HMDB0003252
KEGG ID:	C05963
Chemspider ID:	4446261
METLIN ID:	422
Plant Metabolite Hub(Pmhub):	MS000003072

Calculated physicochemical properties (?):

Heavy Atoms:	26
Rings:	1
Aromatic Rings:	0
Rotatable Bonds:	12
van der Waals Molecular volume:	387.02 Å3 molecule-1
Toplogical Polar Sufrace Area:	109.29 Å2 molecule-1
Hydrogen Bond Donors:	4
Hydrogen Bond Acceptors:	6
logP:	3.91
Molar Refractivity:	101.57
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