Marvin  07011015072D          

 16 15  0  0  1  0            999 V2000
   12.7470   -4.1235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9749   -3.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2623   -4.1235    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9749   -2.8764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5497   -3.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2623   -4.9549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8371   -4.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1244   -3.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4119   -4.1235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1244   -2.8764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6992   -3.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9866   -4.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2739   -3.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5613   -4.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8487   -3.7078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5613   -4.9549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
> <ID>
CHEBI:49260

> <NAME>
4-(L-gamma-glutamylamino)butanoic acid

> <DEFINITION>
An N-acyl-γ-aminobutyric acid resulting from the formal condensation of the amino group of 4-aminobutanoic acid with the γ-carbxy group of L-glutamic acid.

> <STAR>
3

> <SYNONYM>
Glutamylgaba; Glugaba; gamma-L-Glutamyl-gamma-aminobutyric acid; gamma-L-Glu-gamma-abu; gamma-glutamyl-GABA; gamma-Glutamyl-GABA; gamma Glutamyl GABA; 4-(L-glutam-5-ylamino)butanoic acid; 4-(Glutamylamino)butanoate

> <IUPAC_NAME>
N(5)-(3-carboxypropyl)-L-glutamine; 4-(L-gamma-glutamylamino)butanoic acid

> <FORMULA>
C9H16N2O5

> <MASS>
232.23370

> <MONOISOTOPIC_MASS>
232.10592

> <CHARGE>
0

> <SMILES>
N[C@@H](CCC(=O)NCCCC(O)=O)C(O)=O

> <INCHI>
InChI=1S/C9H16N2O5/c10-6(9(15)16)3-4-7(12)11-5-1-2-8(13)14/h6H,1-5,10H2,(H,11,12)(H,13,14)(H,15,16)/t6-/m0/s1

> <INCHIKEY>
MKYPKZSGLSOGLL-LURJTMIESA-N

> <BEILSTEIN_REGISTRY_NUMBER>
2418119

> <CAS_REGISTRY_NUMBER>
5105-96-4

> <CHEMIDPLUS>
5105-96-4

> <KEGG_COMPOUND_ACCESSION>
C15767

$$$$