Marvin  07021310472D          

 16 15  0  0  0  0            999 V2000
    6.8448   -6.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5592   -5.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2736   -6.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9881   -5.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7025   -6.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4170   -5.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1315   -6.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8459   -5.5958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1315   -6.8333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1303   -5.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2748   -5.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2748   -4.7708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9893   -6.0083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5605   -6.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4158   -6.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7013   -5.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  2  0  0  0  0
 10  1  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
 14 11  1  0  0  0  0
 14  8  1  0  0  0  0
 15 10  1  0  0  0  0
 16 15  1  0  0  0  0
M  END
> <ID>
CHEBI:74430

> <NAME>
N-decanoylglycine

> <DEFINITION>
An N-acylglycine with an acyl group that is decanoyl.

> <STAR>
3

> <SYNONYM>
caprylglycine; Acylglycine c:10

> <IUPAC_NAME>
N-decanoylglycine

> <FORMULA>
C12H23NO3

> <MASS>
229.31590

> <MONOISOTOPIC_MASS>
229.16779

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C12H23NO3/c1-2-3-4-5-6-7-8-9-11(14)13-10-12(15)16/h2-10H2,1H3,(H,13,14)(H,15,16)

> <INCHIKEY>
WRRYZYASRAUROW-UHFFFAOYSA-N

> <REAXYS_REGISTRY_NUMBER>
1872050

> <PUBMED_CITATION>
2223808; 6158623; 6892795; 7145508

$$$$