Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA03020017
Common Name14,15-dehydro-LTB4
Systematic Name5S,12R-dihydroxy-6Z,8E,10E-eicosatriene-14-ynoic acid
Synonyms14,15-dehydro-Leukotriene B4
Exact Mass
334.2144 (neutral)    Calculate m/z:
FormulaC20H30O4
CategoryFatty Acyls [FA]
Main ClassEicosanoids [FA03]
Sub ClassLeukotrienes [FA0302]
LIPIDBANK IDXPR3119
PubChem Compound ID (CID)5283132
METABOLOMICS ID-
KEGG ID-
HMDB ID-
YMDB ID-
CHEBI ID-
InChIKeyPRCVOEPTHWOJMX-CHHAPGPYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C20H30O4/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/h7-8,10-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7+,14-10+,15-
11-/t18-,19-/m1/s1
SMILESCCCCCC#CC[C@@H](O)/C=C/C=C/C=C\[C@@H](O)CCCC(O)=O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms24Rings0Aromatic Rings0Rotatable Bonds12
 van der Waals
Molecular Volume
373.88Topological Polar
Surface Area
77.76Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
4
 logP4.18Molar
Refractivity
98.48    
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