Ketcher 12061609512D 1   1.00000     0.00000     0

 29 28  0     0  0            999 V2000
   19.7161   -4.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7209   -5.5191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8448   -4.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5828   -4.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8543   -6.0224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8439   -3.0227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.4495   -4.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9829   -5.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8543   -7.0254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4541   -5.5156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3159   -4.0093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1162   -6.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2496   -5.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3830   -6.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5163   -5.5387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6544   -6.0419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7877   -5.5468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9257   -6.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9305   -7.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7997   -7.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6635   -7.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5285   -7.5462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3924   -7.0466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2571   -7.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9787   -2.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7081   -2.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8439   -2.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1213   -7.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9859   -7.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  1  3  1  0     0  0
  1  4  1  0     0  0
  2  5  1  0     0  0
  3  6  1  0     0  0
  4  7  1  0     0  0
  5  8  1  0     0  0
  5  9  2  0     0  0
  7 10  2  0     0  0
  7 11  1  0     0  0
  8 12  1  0     0  0
 12 13  1  0     0  0
 13 14  1  0     0  0
 14 15  1  0     0  0
 15 16  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
 19 20  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
  6 25  1  0     0  0
  6 26  1  0     0  0
  6 27  1  0     0  0
 24 28  1  0     0  0
 28 29  1  0     0  0
M  CHG  2   6   1  11  -1
M  END
> <ID>
CHEBI:131887

> <NAME>
O-heptadecanoylcarnitine

> <DEFINITION>
An O-acylcarnitine in which the acyl group is specified as heptadecanoyl.

> <STAR>
3

> <SYNONYM>
heptadecanoylcarnitine; Heptadecanoyl carnitine; Carnitine heptadecanoate; C17 carnitine; 3-Carboxy-N,N,N-trimethyl-2-[(1-oxoheptadecyl)oxy]-1-propanaminium inner salt

> <IUPAC_NAME>
3-(heptadecanoyloxy)-4-(trimethylazaniumyl)butanoate

> <FORMULA>
C24H47NO4

> <MASS>
413.635

> <MONOISOTOPIC_MASS>
413.35051

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C24H47NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(28)29-22(20-23(26)27)21-25(2,3)4/h22H,5-21H2,1-4H3

> <INCHIKEY>
DWSFAVOTORHAAL-UHFFFAOYSA-N

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA07070067

> <PUBMED_CITATION>
15653102; 18678604; 26368264; 27124067

$$$$