Marvin  05141313442D          

 32 31  0  0  0  0            999 V2000
   15.9081   -7.8880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1938   -9.1256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6225   -6.6505    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   18.0514   -6.6505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3370   -9.5381    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   16.6225   -9.1256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6225   -8.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3370   -7.8880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0514   -9.9505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1938   -8.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4793   -7.8880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7649   -8.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0504   -7.8880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3370   -7.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3359   -8.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6214   -7.8880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9072   -8.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1927   -7.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4783   -8.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7638   -7.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0493   -8.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3351   -7.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6205   -8.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9061   -7.8882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1918   -8.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4772   -7.8883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7628   -8.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0482   -7.8885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3338   -8.3011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0482   -7.0635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3370  -10.3631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0515   -9.1256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2 10  2  0  0  0  0
  3 14  1  0  0  0  0
  4 14  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  7  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 10  1  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
M  CHG  2   3  -1   5   1
M  END
> <ID>
CHEBI:73104

> <NAME>
O-(17-carboxyheptadecanoyl)carnitine

> <DEFINITION>
An O-acylcarnitine having 17-carboxyheptadecanoyl as the acyl substituent.

> <STAR>
3

> <SYNONYM>
3-[(17-carboxyheptadecanoyl)oxy]-4-(trimethylammonio)butanoate; 17-carboxyheptadecanoylcarnitine

> <IUPAC_NAME>
3-[(17-carboxyheptadecanoyl)oxy]-4-(trimethylazaniumyl)butanoate

> <FORMULA>
C25H47NO6

> <MASS>
457.64380

> <MONOISOTOPIC_MASS>
457.34034

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C25H47NO6/c1-26(2,3)21-22(20-24(29)30)32-25(31)19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-23(27)28/h22H,4-21H2,1-3H3,(H-,27,28,29,30)

> <INCHIKEY>
ULCCGBCYWCYNIC-UHFFFAOYSA-N

> <PUBMED_CITATION>
23315938

$$$$