Marvin  05141310552D          

 28 27  0  0  0  0            999 V2000
   15.1584   -8.2922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4440   -9.5298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8729   -7.0547    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   17.3018   -7.0547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5874   -9.9423    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   15.8729   -9.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8729   -8.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5874   -8.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3018  -10.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4440   -8.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7295   -8.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0151   -8.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3006   -8.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5874   -7.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5861   -8.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8716   -8.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1572   -8.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4427   -8.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7283   -8.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0138   -8.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2993   -8.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5849   -8.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8704   -8.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1559   -8.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4416   -8.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1559   -7.4674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5874  -10.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3019   -9.5298    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
 24 26  2  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
M  CHG  2   3  -1   5   1
M  END
> <ID>
CHEBI:73071

> <NAME>
O-(13-carboxytridecanoyl)carnitine

> <DEFINITION>
An O-acylcarnitine having 13-carboxytridecanoyl as the acyl substituent.

> <STAR>
3

> <SYNONYM>
3-[(13-carboxytridecanoyl)oxy]-4-(trimethylammonio)butanoate; 13-carboxytridecanoylcarnitine

> <IUPAC_NAME>
3-[(13-carboxytridecanoyl)oxy]-4-(trimethylazaniumyl)butanoate

> <FORMULA>
C21H39NO6

> <MASS>
401.53750

> <MONOISOTOPIC_MASS>
401.27774

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C21H39NO6/c1-22(2,3)17-18(16-20(25)26)28-21(27)15-13-11-9-7-5-4-6-8-10-12-14-19(23)24/h18H,4-17H2,1-3H3,(H-,23,24,25,26)

> <INCHIKEY>
AHBCTRVDGQMKHC-UHFFFAOYSA-N

> <PUBMED_CITATION>
23315938

$$$$