Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA03020015
Common Name12-epi-LTB4
Systematic Name5S,12S-dihydroxy-6Z,8E,10E,14Z-eicosatetraenoic acid
Synonyms12-epi-Leukotriene B4
Exact Mass
336.2301 (neutral)    Calculate m/z:
FormulaC20H32O4
CategoryFatty Acyls [FA]
Main ClassEicosanoids [FA03]
Sub ClassLeukotrienes [FA0302]
LIPIDBANK IDXPR3117
PubChem Compound ID (CID)5283130
METABOLOMICS ID-
KEGG ID-
HMDB IDHMDB05089
YMDB ID-
CHEBI ID15646
InChIKeyVNYSSYRCGWBHLG-CBBLYLIKSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)2
4/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7+,9-6-,14-10+,15-
11-/t18-,19+/m0/s1
SMILESCCCCC/C=C\C[C@@H](O)/C=C/C=C/C=C\[C@H](O)CCCC(O)=O
MS StandardView lipid standard
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms24Rings0Aromatic Rings0Rotatable Bonds14
 van der Waals
Molecular Volume
376.52Topological Polar
Surface Area
77.76Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
4
 logP4.73Molar
Refractivity
99.84    
logo LIPID MAPS is funded by a Wellcome Trust.