Structure database (LMSD)

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LM IDLMFA07070025
Common Name(9Z)-3-hydroxyoctadecenoylcarnitine
Systematic Name3-{[(9Z)-3-hydroxyoctadec-9-enoyl]oxy}-4-(trimethylazaniumyl)butanoate
Synonyms3-hydroxyoleoylcarnitine;3-{[(9Z)-3-hydroxyoctadec-9-enoyl]oxy}-4-
(trimethylammonio)butanoate;9-cis-3-hydroxyoctadecenoylcarnitine
Exact Mass
441.3454 (neutral)    Calculate m/z:
FormulaC25H47NO5
CategoryFatty Acyls [FA]
Main ClassFatty esters [FA07]
Sub ClassFatty acyl carnitines [FA0707]
Alternative ClassesUnsaturated fatty acids[FA0103], Hydroxy fatty acids[FA0105]
AbbrevCAR 18:1;O
PubChem CID71464558
CHEBI ID73076
InChIKeyYBCVTTMMURGSEY-SEYXRHQNSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C25H47NO5/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/h12-13,22-23,27H,5-11,14-21H2,1-4H3/b13-12-
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SMILES
C(=C/CCCCCCCC)/CCCCCC(O)CC(OC(C[N+](C)(C)C)CC([O-])=O)=O
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms31Rings0Aromatic Rings0Rotatable Bonds21
 van der Waals
Molecular Volume
488.09Topological Polar
Surface Area
86.66Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
6
 logP4.61Molar
Refractivity
125.45