Structure database (LMSD)

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LM IDLMFA07070042
Common Name3-hydroxylinoleoylcarnitine
Systematic Name3-{[(9Z,12Z)-3-hydroxyoctadeca-9,12-dienoyl]oxy}-4-(trimethylammonio)butanoate
Synonyms(9Z,12Z)-3-hydroxyoctadeca-9,12-dienoylcarnitine;3-hydroxy-9cis,12cis-
octadecadienoylcarnitine;3-hydroxylinoleylcarnitine
Exact Mass
439.3298 (neutral)    Calculate m/z:
FormulaC25H45NO5
CategoryFatty Acyls [FA]
Main ClassFatty esters [FA07]
Sub ClassFatty acyl carnitines [FA0707]
Alternative ClassesUnsaturated fatty acids[FA0103], Hydroxy fatty acids[FA0105]
AbbrevCAR 18:2;O
PubChem CID71464556
CHEBI ID73075
InChIKeyWQYXCASYXUFNSI-UTJQPWESSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C25H45NO5/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/h9-10,12-13,22-23,27H,5-8,11,14-21H2,1-4H3/b10-9-,13-12-
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SMILES
C(C([O-])=O)C(OC(CC(O)CCCCC/C=C\C/C=C\CCCCC)=O)C[N+](C)(C)C
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms31Rings0Aromatic Rings0Rotatable Bonds20
 van der Waals
Molecular Volume
485.45Topological Polar
Surface Area
86.66Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
6
 logP4.39Molar
Refractivity
125.35