Marvin  03271311162D          

 17 16  0  0  0  0            999 V2000
    6.8017   -7.5866    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.5162   -7.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2308   -7.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9452   -7.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9452   -6.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2308   -5.9365    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.6596   -5.9365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3892   -6.8721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2142   -8.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0873   -7.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2308   -8.4116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9452   -8.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6596   -8.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3742   -8.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0886   -8.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3742   -9.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9452   -9.6491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 12 17  2  0  0  0  0
M  CHG  2   1   1   6  -1
M  END
> <ID>
CHEBI:73025

> <NAME>
O-isovalerylcarnitine

> <DEFINITION>
A C5-acylcarnitine having isovaleryl as the acyl substituent.

> <STAR>
3

> <SYNONYM>
3-methylbutyrylcarnitine

> <IUPAC_NAME>
3-[(3-methylbutanoyl)oxy]-4-(trimethylammonio)butanoate

> <FORMULA>
C12H23NO4

> <MASS>
245.31530

> <MONOISOTOPIC_MASS>
245.16271

> <CHARGE>
0

> <SMILES>
CC(C)CC(=O)OC(CC([O-])=O)C[N+](C)(C)C

> <INCHI>
InChI=1S/C12H23NO4/c1-9(2)6-12(16)17-10(7-11(14)15)8-13(3,4)5/h9-10H,6-8H2,1-5H3

> <INCHIKEY>
IGQBPDJNUXPEMT-UHFFFAOYSA-N

> <REAXYS_REGISTRY_NUMBER>
5814736

> <PUBMED_CITATION>
16602101; 23315938

$$$$