Structure database (LMSD)

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LM IDLMFA07070073
Common Namehydroxyisovaleroyl carnitine
Systematic Name3-hydroxy-3-isovaleryloxy-4-(trimethylammonio)butyrate
Synonyms-
Exact Mass
261.1576 (neutral)    Calculate m/z:
FormulaC12H23NO5
CategoryFatty Acyls [FA]
Main ClassFatty esters [FA07]
Sub ClassFatty acyl carnitines [FA0707]
Alternative ClassesBranched fatty acids[FA0102]
AbbrevCAR 5:0;O
PubChem CID57357187
HMDB IDHMDB0062555
CHEBI ID168980
InChIKeyDHRNMNHPSWBJEN-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C12H23NO5/c1-9(2)6-11(16)18-12(17,7-10(14)15)8-13(3,4)5/h9,17H,6-8H2,1-5H3
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SMILES
O(C(CC(C)C)=O)C(CC(=O)[O-])(C[N+](C)(C)C)O
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms18Rings0Aromatic Rings0Rotatable Bonds8
 van der Waals
Molecular Volume
265.83Topological Polar
Surface Area
86.66Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
6
 logP-0.32Molar
Refractivity
64.71