Marvin  05131316052D          

 22 21  0  0  0  0            999 V2000
   10.9898   -7.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7043   -6.6396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2754   -6.6396    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.5610   -6.2271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9898   -7.8771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8465   -8.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5610   -7.8771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2754   -8.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2754   -9.1147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1320   -7.8771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4175   -8.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7030   -7.8771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9886   -8.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4188   -7.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1333   -6.6396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8478   -7.0521    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.1333   -5.8146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2740   -7.8771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5596   -8.2896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2740   -7.0521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2754   -5.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5609   -7.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  1  3  1  0  0  0  0
  4  3  1  0  0  0  0
  1  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  5  8  1  0  0  0  0
  9  8  2  0  0  0  0
 10  6  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14  2  1  0  0  0  0
 16 15  1  0  0  0  0
 15 17  2  0  0  0  0
 14 15  1  0  0  0  0
 18 13  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
M  CHG  2   3   1  16  -1
M  END
> <ID>
CHEBI:73050

> <NAME>
(2E)-7-carboxyhept-2-enoylcarnitine

> <DEFINITION>
An O-acylcarnitine having (2E)-7-carboxyhept-2-enoyl as the acyl substituent.

> <STAR>
3

> <SYNONYM>
cis-7-carboxyhept-2-enoylcarnitine

> <IUPAC_NAME>
4-{[(2E)-7-carboxyhept-2-enoyl]oxy}-4-(trimethylammonio)butanoate

> <FORMULA>
C15H25NO6

> <MASS>
315.36210

> <MONOISOTOPIC_MASS>
315.16819

> <CHARGE>
0

> <SMILES>
C[N+](C)(C)C(CCC([O-])=O)OC(=O)\C=C\CCCCC(O)=O

> <INCHI>
InChI=1S/C15H25NO6/c1-16(2,3)12(10-11-14(19)20)22-15(21)9-7-5-4-6-8-13(17)18/h7,9,12H,4-6,8,10-11H2,1-3H3,(H-,17,18,19,20)/b9-7+

> <INCHIKEY>
XRUHWUXLQZMBGC-VQHVLOKHSA-N

> <PUBMED_CITATION>
23315938

$$$$