Mrv0541 04141514012D          

 17 16  0  0  1  0            999 V2000
   28.1517   -7.1948    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   28.1478   -8.0198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.8715   -6.7819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4356   -6.7753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8637   -8.4355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7194   -7.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8637   -9.2642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.7156   -8.0168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.0035   -6.7723    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   28.8738   -5.9570    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   29.5894   -5.5466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1606   -5.5425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8738   -5.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5782   -8.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0071   -8.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2926   -8.4355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2926   -9.2605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 14 16  1  0  0  0  0
 16 15  1  0  0  0  0
 16 17  2  0  0  0  0
  5 14  1  0  0  0  0
M  CHG  2   9  -1  10   1
M  END
> <ID>
CHEBI:84841

> <NAME>
(R)-acetoacetylcarnitine

> <DEFINITION>
An O-acyl-L-carnitine in which the acyl group is specified as acetoacetyl.

> <STAR>
3

> <SYNONYM>
O-acetoacetyl-(R)-carnitine; O-3-oxobutanoyl-(R)-carnitine; acetoacetylcarnitine; acetoacetyl-L-carnitine

> <IUPAC_NAME>
(3R)-3-[(3-oxobutanoyl)oxy]-4-(trimethylazaniumyl)butanoate

> <FORMULA>
C11H19NO5

> <MASS>
245.27230

> <MONOISOTOPIC_MASS>
245.12632

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C11H19NO5/c1-8(13)5-11(16)17-9(6-10(14)15)7-12(2,3)4/h9H,5-7H2,1-4H3/t9-/m1/s1

> <INCHIKEY>
NGHNCQYFTPFRAD-SECBINFHSA-N

> <PUBMED_CITATION>
23485643

$$$$