Marvin  06131310092D          

 14 13  0  0  0  0            999 V2000
   12.4883   -5.0469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7737   -3.8093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6303   -5.8718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3447   -4.6343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7724   -5.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4868   -4.6343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0579   -4.6343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2014   -5.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3433   -5.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0593   -5.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9157   -4.6343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6289   -4.6343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7737   -4.6343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6303   -5.0469    0.0000 C   0  0  0  0  0  0  0  0  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 10  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
> <ID>
CHEBI:74099

> <NAME>
N-octanoylglycine

> <DEFINITION>
An N-acylglycine that has octanoyl as the acyl group.

> <STAR>
3

> <SYNONYM>
N-(1-Oxooctyl)glycine; Caprylylglycine; capryloylglycine; 2-octanamidoacetic acid

> <IUPAC_NAME>
N-octanoylglycine

> <FORMULA>
C10H19NO3

> <MASS>
201.26280

> <MONOISOTOPIC_MASS>
201.13649

> <CHARGE>
0

> <SMILES>
CCCCCCCC(=O)NCC(O)=O

> <INCHI>
InChI=1S/C10H19NO3/c1-2-3-4-5-6-7-9(12)11-8-10(13)14/h2-8H2,1H3,(H,11,12)(H,13,14)

> <INCHIKEY>
SAVLIIGUQOSOEP-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
14246-53-8

> <REAXYS_REGISTRY_NUMBER>
2209293

> <CHEMIDPLUS>
14246-53-8

$$$$