Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	2564
Common Name:	12-keto-10,11,14,15-tetrahydro-LTB4
Systematic Name:	5S-hydroxy-12-keto-6Z,8E-eicosadienoic acid
RefMet Name:	12-Keto-tetrahydro-LTB4
Synonyms:	12-keto-10,11,14,15-tetrahydro-Leukotriene B4 [PubChem Synonyms]
Exact Mass:	338.2457 (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:	C20H34O4
InChIKey:	RRTYEHFGQWNQKK-KIQAWMAPSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Eicosanoids [FA03]
LIPID MAPS subclass:	Leukotrienes [FA0302]
SMILES:	CCCCCCCCC(=O)CC/C=C/C=C[C@H](CCCC(=O)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5283122
LIPID MAPS ID:	LMFA03020004
CHEBI ID:	165291
HMDB ID:	HMDB0002995
KEGG ID:	C02165
Chemspider ID:	4446246
Plant Metabolite Hub(Pmhub):	MS000008774

Calculated physicochemical properties (?):

Heavy Atoms:	24
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	16
van der Waals Molecular volume:	379.16 Å3 molecule-1
Toplogical Polar Sufrace Area:	74.60 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	4
logP:	5.10
Molar Refractivity:	98.52
Fraction sp3 Carbons:	0.70
sp3 Carbons:	14

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