Marvin  10041216222D          

 15 15  0  0  0  0            999 V2000
    8.6420   -7.6126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6420   -8.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9276   -7.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9276   -8.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2131   -7.6126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2131   -8.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3566   -7.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0710   -7.6126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7854   -7.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4999   -7.6126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2144   -7.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9289   -7.6126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6433   -7.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9289   -8.4375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7854   -6.3751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  1  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  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 12  2  0  0  0  0
 15  9  2  0  0  0  0
M  END
> <ID>
CHEBI:68616

> <NAME>
N-cinnamoylglycine

> <DEFINITION>
An N-acylglycine in which the acyl group is specified as (2E)-3-phenylprop-2-enoyl (cinnamoyl).

> <STAR>
3

> <SYNONYM>
N-Cinnamylglycine; N-(1-oxo-3-phenyl-2-propenyl)-Glycine

> <IUPAC_NAME>
N-[(2E)-3-phenylprop-2-enoyl]glycine

> <FORMULA>
C11H11NO3

> <MASS>
205.20990

> <MONOISOTOPIC_MASS>
205.07389

> <CHARGE>
0

> <SMILES>
OC(=O)CNC(=O)\C=C\c1ccccc1

> <INCHI>
InChI=1S/C11H11NO3/c13-10(12-8-11(14)15)7-6-9-4-2-1-3-5-9/h1-7H,8H2,(H,12,13)(H,14,15)/b7-6+

> <INCHIKEY>
YAADMLWHGMUGQL-VOTSOKGWSA-N

> <CAS_REGISTRY_NUMBER>
16534-24-0

> <REAXYS_REGISTRY_NUMBER>
3201590

> <CHEMIDPLUS>
16534-24-0

> <PUBMED_CITATION>
22770225

$$$$