Ketcher 06171510032D 1   1.00000     0.00000     0

 14 13  0     0  0            999 V2000
    9.3598   -7.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2258   -7.8328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0918   -7.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3598   -6.3328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3598   -5.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9579   -7.8328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9579   -8.8328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8238   -7.3328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2258   -8.8328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3598   -9.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3598  -10.3328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4937   -8.8328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2259   -5.8328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4937   -5.8328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  2  3  1  0     0  0
  1  4  1  0     0  0
  4  5  1  0     0  0
  6  7  2  0     0  0
  6  8  1  0     0  0
  3  6  1  0     0  0
 10 11  2  0     0  0
 10 12  1  0     0  0
  9 10  1  0     0  0
  2  9  1  6     0  0
  4 13  1  0     0  0
  4 14  1  0     0  0
M  CHG  2   4   1   8  -1
M  END
> <ID>
CHEBI:86045

> <NAME>
O-acetyl-D-carnitine

> <DEFINITION>
An O-acyl-D-carnitine in which the acyl group specified is acetyl.

> <STAR>
3

> <IUPAC_NAME>
(3S)-3-(acetyloxy)-4-(trimethylazaniumyl)butanoate

> <FORMULA>
C9H17NO4

> <MASS>
203.23560

> <MONOISOTOPIC_MASS>
203.11576

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/t8-/m0/s1

> <INCHIKEY>
RDHQFKQIGNGIED-QMMMGPOBSA-N

$$$$