Structure database (LMSD)

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LM IDLMFA07070028
Common Name12-Hydroxy-12-octadecanoylcarnitine
Systematic Name3-[(12-hydroxyoctadecanoyl)oxy]-4-(trimethylazaniumyl)butanoate
Synonyms-
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 CID53481632
HMDB IDHMDB0013154
InChIKeyQAIWREXEZLJMTC-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C25H49NO5/c1-5-6-7-14-17-22(27)18-15-12-10-8-9-11-13-16-19-25(30)31-23(20-24(28)29)21-26(2,3)4/h22-23,27H,5-21H2,1-4H3
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SMILES
C(CCC(O)CCCCCC)CCCCCCCC(OC(C[N+](C)(C)C)CC(=O)[O-])=O
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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