Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA07070043
Common Name3-hydroxyoctadecanoylcarnitine
Systematic Name3-[(3-hydroxyoctadecanoyl)oxy]-4-(trimethylazaniumyl)butanoate
Synonyms3-[(3-hydroxyoctadecanoyl)oxy]-4-(trimethylammonio)butanoate;3-
hydroxystearoylcarnitine
Exact Mass
443.3611 (neutral)    Calculate m/z:
FormulaC25H49NO5
CategoryFatty Acyls [FA]
Main ClassFatty esters [FA07]
Sub ClassFatty acyl carnitines [FA0707]
Alternative ClassesHydroxy fatty acids[FA0105]
AbbrevCAR 18:0;O
PubChem CID71464560
CHEBI ID73077
InChIKeyPWZJXSPDNGIODC-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C25H49NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(27)19-25(30)31-23(20-24(28)29)21-26(2,3)4/h22-23,27H,5-21H2,1-4H3
Click to highlight InChI
SMILES
C(CCCCCCCCC)CCCCCC(O)CC(OC(C[N+](C)(C)C)CC([O-])=O)=O
Click to highlight SMILES
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms31Rings0Aromatic Rings0Rotatable Bonds22
 van der Waals
Molecular Volume
490.73Topological Polar
Surface Area
86.66Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
6
 logP4.83Molar
Refractivity
125.54