Marvin  10020917092D          

 15 14  0  0  0  0            999 V2000
   11.7455   -6.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0316   -6.7401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4592   -6.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7455   -5.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3143   -6.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4592   -7.5644    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.4592   -5.0883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6004   -6.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3143   -5.5021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7455   -7.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1731   -7.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4592   -4.2642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1731   -5.5021    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.8865   -6.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4592   -8.3894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  6 15  1  0  0  0  0
M  CHG  2   6   1  13  -1
M  END
> <ID>
CHEBI:28867

> <NAME>
O-propanoylcarnitine

> <DEFINITION>
An O-acylcarnitine compound having propanoyl as the acyl substituent.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:7701; CHEBI:21972

> <SYNONYM>
Propionylcarnitine; Propionyl carnitine; O-Propionylcarnitine; O-Propanoylcarnitine; 3-Carboxy-N,N,N-trimethyl-2-(1-oxopropoxy)-1-propanaminium inner salt

> <IUPAC_NAME>
3-(propionyloxy)-4-(trimethylammonio)butanoate

> <FORMULA>
C10H19NO4

> <MASS>
217.26220

> <MONOISOTOPIC_MASS>
217.13141

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3

> <INCHIKEY>
UFAHZIUFPNSHSL-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
4137829

> <REAXYS_REGISTRY_NUMBER>
4137829

> <KEGG_COMPOUND_ACCESSION>
C03017

> <PUBMED_CITATION>
22770225

$$$$