ChEBI


 12 11  0  0  1  0  0  0  0  0  1 V2000
   13.9071  -21.1454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9071  -19.7458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6950  -21.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6950  -23.2448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4829  -21.1454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1192  -21.8452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2708  -21.8452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0587  -21.1454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8467  -21.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0587  -19.7458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8467  -23.2448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6346  -21.1454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  6  1  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  2  0  0  0  0
 11  9  2  0  0  0  0
 12  9  1  0  0  0  0
M  END
> <ID>
CHEBI:16399

> <NAME>
N(3)-oxalyl-L-2,3-diaminopropionic acid

> <DEFINITION>
An N?-acyl-L-2,3-diaminopropionic acid in which the acyl group is oxalyl.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:21830; CHEBI:21223; CHEBI:21829; CHEBI:12640; CHEBI:7384

> <SYNONYM>
N3-Oxalyl-L-2,3-diaminopropanoate; L-Dencichin; L-alpha-Amino-beta-oxalylaminopropionic acid; beta-N-Oxalylamino-L-alanine; beta-N-Oxalyl-L-alpha,beta-diaminopropionic acid; 3-N-Oxalyl-L-2,3-diaminopropanoic acid; (2-Amino-2-carboxyethyl)-L-oxamic acid

> <IUPAC_NAME>
3-[(carboxycarbonyl)amino]-L-alanine; (2S)-2-amino-3-[(carboxycarbonyl)amino]propanoic acid

> <FORMULA>
C5H8N2O5

> <MASS>
176.12750

> <MONOISOTOPIC_MASS>
176.04332

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C5H8N2O5/c6-2(4(9)10)1-7-3(8)5(11)12/h2H,1,6H2,(H,7,8)(H,9,10)(H,11,12)/t2-/m0/s1

> <INCHIKEY>
NEEQFPMRODQIKX-REOHCLBHSA-N

> <CAS_REGISTRY_NUMBER>
5302-45-4

> <CHEMIDPLUS>
5302-45-4

> <KEGG_COMPOUND_ACCESSION>
C04209

> <KNAPSACK_ACCESSION>
C00001339

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