Marvin  04231312222D          

 17 16  0  0  0  0            999 V2000
   13.1479   -7.9558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4333   -6.7185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1479  -10.4308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8623   -9.1935    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.0045   -8.3683    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.4333   -8.3683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7191   -7.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5768   -7.1308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8623   -6.7185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4333   -9.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2901   -8.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2911   -6.7185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1479   -7.1308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1479   -9.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2901   -7.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0045   -9.1933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8622   -5.8935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3 14  2  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  9 17  1  0  0  0  0
M  CHG  2   4  -1   5   1
M  END
> <ID>
CHEBI:71179

> <NAME>
O-tiglylcarnitine

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

> <STAR>
3

> <SYNONYM>
tiglylcarnitine; 3-{[(2E)-2-methylbut-2-enoyl]oxy}-4-(trimethylammonio)butanoate

> <IUPAC_NAME>
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)OC(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+

> <INCHIKEY>
WURBQCVBQNMUQT-RMKNXTFCSA-N

> <CAS_REGISTRY_NUMBER>
64191-86-2

> <PUBMED_CITATION>
14518824; 22770225; 23315938

$$$$