Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	63077
Common Name:	18-hydroxy-18-oxo-dinorleukotriene B4
Systematic Name:	(4Z,7R,8E,10E,12Z,14S)-7,14-dihydroxyoctadeca-4,8,10,12-tetraenedioic acid
RefMet Name:	18-Carboxy-dinor-LTB4
Synonyms:	18-COOH dinor LTB4; 18-Carboxy-19,20-dinorleukotriene B4; 18-Cooh-19,20-ltb4; 18-carboxy dinor LTB4; 18-carboxy-dinorleukotriene B4; 18-hydroxy-18-oxo-19,20-dinorleukotriene B4 [PubChem Synonyms]
Exact Mass:	338.1729 (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:	C18H26O6
InChIKey:	XWRIIHRGMKHPHN-USRRKILKSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Fatty alcohols [FA05]
SMILES:	C(=CC=C/[C@H](CCCC(=O)O)O)/C=C/[C@@H](C/C=CCCC(=O)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

Calculated physicochemical properties (?):

Heavy Atoms:	24
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	13
van der Waals Molecular volume:	356.86 Å3 molecule-1
Toplogical Polar Sufrace Area:	115.06 Å2 molecule-1
Hydrogen Bond Donors:	4
Hydrogen Bond Acceptors:	6
logP:	3.02
Molar Refractivity:	92.57
Fraction sp3 Carbons:	0.44
sp3 Carbons:	8

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