Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	2592
Common Name:	2,3-Dinor-TXB2
Systematic Name:	9S,11,15S-trihydroxy-2,3-dinor-thromboxa-5Z,13E-dien-1-oic acid
RefMet Name:	2,3-Dinor-TXB2
Synonyms:	2,3-Dinor-Thromboxane B2 [PubChem Synonyms]
Exact Mass:	342.2042 (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:	C18H30O6
InChIKey:	RJHNVFKNIJQTQF-LMIBIYGPSA-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=CCC(=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:	5283138
LIPID MAPS ID:	LMFA03030003
CHEBI ID:	89991
HMDB ID:	HMDB0002904
Chemspider ID:	4446262
METLIN ID:	3829
Plant Metabolite Hub(Pmhub):	MS000173493

Calculated physicochemical properties (?):

Heavy Atoms:	24
Rings:	1
Aromatic Rings:	0
Rotatable Bonds:	10
van der Waals Molecular volume:	352.42 Å3 molecule-1
Toplogical Polar Sufrace Area:	109.29 Å2 molecule-1
Hydrogen Bond Donors:	4
Hydrogen Bond Acceptors:	6
logP:	3.13
Molar Refractivity:	92.34
Fraction sp3 Carbons:	0.72
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