Mrv0541 12151416202D          

 21 20  0  0  0  0            999 V2000
    7.4713   -8.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1858   -9.2027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7567   -9.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4713   -7.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9003   -8.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7567  -10.0278    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.7567   -7.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6148   -9.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9003   -7.9651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7567   -6.7275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0424   -7.9651    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.3293   -8.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7567  -10.8528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0438   -9.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7583   -8.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4728   -9.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1872   -8.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0422  -10.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4713  -10.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6148  -10.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4728  -10.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  6 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  8 20  1  0  0  0  0
 16 21  1  0  0  0  0
M  CHG  2   6   1  11  -1
M  END
> <ID>
CHEBI:84095

> <NAME>
2,6-dimethylheptanoyl carnitine

> <DEFINITION>
A C9-acylcarnitine in which the acyl group specified is 2,6-dimethylheptanoyl.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:86054

> <SYNONYM>
O-(2,6-dimethylheptanoyl)carnitine; 3-[(2,6-dimethylheptanoyl)oxy]-4-(trimethylazaniumyl)butanoate

> <IUPAC_NAME>
3-[(2,6-dimethylheptanoyl)oxy]-4-(trimethylammonio)butanoate

> <FORMULA>
C16H31NO4

> <MASS>
301.42160

> <MONOISOTOPIC_MASS>
301.22531

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C16H31NO4/c1-12(2)8-7-9-13(3)16(20)21-14(10-15(18)19)11-17(4,5)6/h12-14H,7-11H2,1-6H3

> <INCHIKEY>
QBYXBONNCVATNQ-UHFFFAOYSA-N

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA07070029

> <PUBMED_CITATION>
17508264

$$$$