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Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA03000008
Common Name15R-HEDE
Systematic Name15R-hydroxy-11Z-13E-eicosadienoic acid
Synonyms-
Exact Mass
324.2664 (neutral)    Calculate m/z:
FormulaC20H36O3
CategoryFatty Acyls [FA]
Main ClassEicosanoids [FA03]
Sub ClassOther Eicosanoids [FA0300]
Alternative ClassesUnsaturated fatty acids[FA0103], Hydroxy fatty acids[FA0105]
AbbrevFA 20:2;O
PubChem CID5282705
CAYMAN ID37710
InChIKeyZTRWPEHMGCHTIT-BABDSNKVSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C20H36O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h9,11,14,17,19,21H,2-8,10,12-13,15-16,18H2,1H3,(H,22,23)/b11-9-,17-14+/t19-/m1/s1
Click to highlight InChI
SMILES
C(C/C=C\C=C\[C@H](O)CCCCC)CCCCCCCC(=O)O
Click to highlight SMILES
MS StandardView lipid standard
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms23Rings0Aromatic Rings0Rotatable Bonds16
 van der Waals
Molecular Volume
373.01Topological Polar
Surface Area
57.53Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
3
 logP5.92Molar
Refractivity
98.13