Structure database (LMSD)

Return to Databases Overview

MDLMOL SDF CSV TSV MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM ID	LMFA03020016
Common Name	20-carboxy-LTB4
Systematic Name	5S,12R-dihydroxy-6Z,8E,10E,14Z-eicosatetraene-1,20-dioic acid
Synonyms	20-carboxy-Leukotriene B4
Exact Mass	366.2042 (neutral)    Calculate m/z: (Select m/z)[M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- M(neutral)
Formula	C20H30O6
Category	Fatty Acyls [FA]
Main Class	Eicosanoids [FA03]
Sub Class	Leukotrienes [FA0302]
Alternative Classes	Unsaturated fatty acids[FA0103], Hydroxy fatty acids[FA0105]
LIPIDBANK ID	XPR3118
PubChem CID	5280877
KEGG ID	C05950
HMDB ID	HMDB0006059
CHEBI ID	27562
SWISSLIPIDS ID	SLM:000501203
CAYMAN ID	20180
InChIKey	SXWGPVJGNOLNHT-VFLUTPEKSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI	InChI=1S/C20H30O6/c21-17(11-6-2-1-3-9-15-19(23)24)12-7-4-5-8-13-18(22)14-10-16-2 0(25)26/h2,4-8,12-13,17-18,21-22H,1,3,9-11,14-16H2,(H,23,24)(H,25,26)/b5-4+,6-2- ,12-7+,13-8-/t17-,18-/m1/s1
SMILES	C([C@@H](O)/C=C/C=C/C=C\[C@@H](O)CCCC(O)=O)/C=C\CCCCC(=O)O
MS Standard	View lipid standard
Status	Active
Calculated physicochemical properties (?):
Heavy Atoms 26 Rings 0 Aromatic Rings 0 Rotatable Bonds 15   van der Waals Molecular Volume 391.46 Topological Polar Surface Area 115.06 Hydrogen Bond Donors 4 Hydrogen Bond Acceptors 6   logP 3.80 Molar Refractivity 101.81