Marvin  11150615152D          

 11 10  0  0  0  0            999 V2000
    1.4289    0.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.1875    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.7145   -1.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.0500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.1875    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.7145   -1.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.0500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  1  2  0  0  0  0
  4  1  1  0  0  0  0
  3  2  1  0  0  0  0
 11  2  1  0  0  0  0
  7  6  1  0  0  0  0
 10  6  2  0  0  0  0
  9  6  1  0  0  0  0
  8  7  1  0  0  0  0
 11  7  1  0  0  0  0
M  END
> <ID>
CHEBI:857

> <NAME>
2,2'-iminodipropanoic acid

> <DEFINITION>
An amino dicarboxylic acid that is 2,2'-iminodiacetic acid substituted by methyl groups at positions 2 and 2'.

> <STAR>
3

> <SYNONYM>
Alanopine; 2,2'-Iminodipropanoate

> <IUPAC_NAME>
2,2'-azanediyldipropanoic acid

> <FORMULA>
C6H11NO4

> <MASS>
161.15588

> <MONOISOTOPIC_MASS>
161.06881

> <CHARGE>
0

> <SMILES>
CC(NC(C)C(O)=O)C(O)=O

> <INCHI>
InChI=1S/C6H11NO4/c1-3(5(8)9)7-4(2)6(10)11/h3-4,7H,1-2H3,(H,8,9)(H,10,11)

> <INCHIKEY>
FIOHTMQGSFVHEZ-UHFFFAOYSA-N

> <GMELIN_REGISTRY_NUMBER>
406412

> <REAXYS_REGISTRY_NUMBER>
1725221

> <KEGG_COMPOUND_ACCESSION>
C03210

> <METACYC_ACCESSION>
CPD-310

> <PUBMED_CITATION>
21791249; 6206747

$$$$