Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA00000008
Common Name(9S,10S)-10-hydroxy-9-(phosphonooxy)octadecanoic acid
Systematic Name(9S,10S)-10-hydroxy-9-(phosphonooxy)octadecanoic acid
Synonyms(9S,10S)-10-hydroxy-9-(phosphonooxy)stearic acid
Exact Mass
396.2277 (neutral)    Calculate m/z:
FormulaC18H37O7P
CategoryFatty Acyls [FA]
Main ClassOther Fatty Acyls [FA00]
Sub Class-
PubChem Compound ID (CID)23724633
KEGG IDC15989
CHEBI ID49253
InChIKeyUELBXEKQONEDKM-IRXDYDNUSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C18H37O7P/c1-2-3-4-5-7-10-13-16(19)17(25-26(22,23)24)14-11-8-6-9-12-15-
18(20)21/h16-17,19H,2-15H2,1H3,(H,20,21)(H2,22,23,24)/t16-,17-/m0/s1
SMILESCCCCCCCC[C@@H](O)[C@@H](CCCCCCCC(O)=O)OP(O)(O)=O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms26Rings0Aromatic Rings0Rotatable Bonds18
 van der Waals
Molecular Volume
398.68Topological Polar
Surface Area
124.29Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
7
 logP5.30Molar
Refractivity
101.62    
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