Ketcher 04221510052D 1   1.00000     0.00000     0

 18 17  0     1  0            999 V2000
   20.5400   -9.7550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1383  -11.2548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2723   -9.7550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6742  -12.2551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5400  -10.7551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6742  -11.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4064  -11.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6745  -13.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2724  -10.7550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8083  -12.7551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5403  -12.7550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8080   -9.7550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6742   -9.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8080  -10.7550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6742   -8.2550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0761   -9.7550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9420   -9.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9420   -8.2550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  6     0  0
  2  9  2  0     0  0
  3  9  1  0     0  0
  4  6  1  0     0  0
  4  8  1  0     0  0
  5  6  1  0     0  0
  5  7  1  0     0  0
  7  9  1  0     0  0
  4 10  1  0     0  0
  4 11  1  0     0  0
 12 13  1  0     0  0
 12 17  2  0     0  0
 12 14  1  0     0  0
 13 15  2  0     0  0
 13  1  1  0     0  0
 17 16  1  0     0  0
 17 18  1  0     0  0
M  CHG  2   3  -1   4   1
M  END
> <ID>
CHEBI:85520

> <NAME>
O-tiglyl-L-carnitine

> <DEFINITION>
An O-acyl-L-carnitine compound having trans-2-methyl-2-butenoyl (tiglyl) as the acyl substituent.

> <STAR>
3

> <SYNONYM>
(R)-tiglyl-carnitine

> <IUPAC_NAME>
(3R)-3-{[(2E)-2-methylbut-2-enoyl]oxy}-4-(trimethylazaniumyl)butanoate

> <FORMULA>
C12H21NO4

> <MASS>
243.29940

> <MONOISOTOPIC_MASS>
243.14706

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C12H21NO4/c1-6-9(2)12(16)17-10(7-11(14)15)8-13(3,4)5/h6,10H,7-8H2,1-5H3/b9-6+/t10-/m1/s1

> <INCHIKEY>
WURBQCVBQNMUQT-OLKPEBQYSA-N

$$$$