Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	2595
Common Name:	TXB3
Systematic Name:	9S,11,15S-trihydroxy-thromboxa-5Z,13E,17Z-trien-1-oic acid
RefMet Name:	TXB3
Synonyms:	Thromboxane B3 [PubChem Synonyms]
Exact Mass:	368.2199 (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:	C20H32O6
InChIKey:	OYPPJMLKAYYWHH-NXJDUNGTSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Eicosanoids [FA03]
LIPID MAPS subclass:	Thromboxanes [FA0303]
Massbank MS spectra:	View MS spectra
SMILES:	CC/C=CC[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)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5283140
LIPID MAPS ID:	LMFA03030006
CHEBI ID:	84444
HMDB ID:	HMDB0005099

Calculated physicochemical properties (?):

Heavy Atoms:	26
Rings:	1
Aromatic Rings:	0
Rotatable Bonds:	11
van der Waals Molecular volume:	384.38 Å3 molecule-1
Toplogical Polar Sufrace Area:	109.29 Å2 molecule-1
Hydrogen Bond Donors:	4
Hydrogen Bond Acceptors:	6
logP:	3.69
Molar Refractivity:	101.48
Fraction sp3 Carbons:	0.65
sp3 Carbons:	13

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