Marvin  03071314222D          

 20 19  0  0  1  0            999 V2000
   11.4294   -6.2999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2873   -5.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5728   -5.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8583   -5.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1439   -5.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4294   -5.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7149   -5.0624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0018   -5.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7149   -4.2374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4294   -3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0005   -3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2859   -4.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2859   -5.0624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5715   -3.8249    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.4294   -2.9999    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.4294   -2.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7163   -5.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4307   -5.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1439   -2.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7149   -2.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  2  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 12 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  9  7  1  6  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17  8  1  0  0  0  0
 18 17  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
M  CHG  2  14  -1  15   1
M  END
> <ID>
CHEBI:18102

> <NAME>
O-octanoyl-L-carnitine

> <DEFINITION>
The L-enantiomer of an O-octanoylcarnitine.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:44613; CHEBI:6279; CHEBI:13147; CHEBI:21366

> <SYNONYM>
O-octanoyl-R-carnitine; O-octanoyl-(R)-carnitine; L-Octanoylcarnitine; L-octanoyl-L-carnitine

> <IUPAC_NAME>
(3R)-3-octanoyloxy-4-(trimethylammonio)butanoate

> <FORMULA>
C15H29NO4

> <MASS>
287.39510

> <MONOISOTOPIC_MASS>
287.20966

> <CHARGE>
0

> <SMILES>
CCCCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C

> <INCHI>
InChI=1S/C15H29NO4/c1-5-6-7-8-9-10-15(19)20-13(11-14(17)18)12-16(2,3)4/h13H,5-12H2,1-4H3/t13-/m1/s1

> <INCHIKEY>
CXTATJFJDMJMIY-CYBMUJFWSA-N

> <CAS_REGISTRY_NUMBER>
25243-95-2

> <KEGG_COMPOUND_ACCESSION>
C02838

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA07070002

> <METACYC_ACCESSION>
L-OCTANOYLCARNITINE

> <PDBECHEM_ACCESSION>
OCB

> <PUBMED_CITATION>
22770225; 23078175; 6888266

$$$$