Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA07070082
Common NameNonanoylcarnitine
Systematic Name3-(nonanoyloxy)-4-(trimethylazaniumyl)butanoate
Synonyms-
Exact Mass
301.2253 (neutral)    Calculate m/z:
FormulaC16H31NO4
CategoryFatty Acyls [FA]
Main ClassFatty esters [FA07]
Sub ClassFatty acyl carnitines [FA0707]
AbbrevCAR 9:0
PubChem CID53481660
HMDB IDHMDB0013288
CHEBI ID70997
InChIKeyMPSPNFAQQQMFLK-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C16H31NO4/c1-5-6-7-8-9-10-11-16(20)21-14(12-15(18)19)13-17(2,3)4/h14H,5-13H2,1-4H3
Click to highlight InChI
SMILES
C(C[N+](C)(C)C)(OC(=O)CCCCCCCC)CC(=O)[O-]
Click to highlight SMILES
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms21Rings0Aromatic Rings0Rotatable Bonds13
 van der Waals
Molecular Volume
326.24Topological Polar
Surface Area
66.43Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
5
 logP2.07Molar
Refractivity
82.08