Ketcher 11211915112D 1   1.00000     0.00000     0

 12 11  0     0  0            999 V2000
    3.4641   -0.2222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    0.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8661    0.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.2222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320   -0.2222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8661    0.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7320   -0.2222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981    0.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4641   -0.2222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320   -1.2222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.2778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981    1.2778    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0     0  0
  2 11  2  0     0  0
  3  4  1  0     0  0
  5  2  1  0     0  0
  3  5  1  0     0  0
  5 10  2  0     0  0
  4  6  1  0     0  0
  6  7  1  0     0  0
  7  8  1  0     0  0
  8 12  2  0     0  0
  8  9  1  0     0  0
M  END
> <ID>
CHEBI:28116

> <NAME>
5-guanidino-2-oxopentanoic acid

> <DEFINITION>
A 2-oxo monocarboxylic acid that is 2-oxopentanoic acid in which one of the methyl hydrogens is substituted by a carbamimidamido group.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:2060; CHEBI:1249; CHEBI:19740

> <SYNONYM>
alpha-keto-delta-guanidinovaleric acid; alpha-keto-delta-guanidinopentanoic acid; 5-Guanidino-2-oxopentanoate; 5-Guanidino-2-oxo-pentanoate; 5-((aminoiminomethyl)amino)-2-oxopentanoic acid; 2-Oxoarginine; 2-oxo-5-guanidinovaleric acid; 2-Oxo-5-guanidinopentanoate; 2-Oxo-5-guanidino-pentanoate

> <IUPAC_NAME>
5-carbamimidamido-2-oxopentanoic acid

> <FORMULA>
C6H11N3O3; C6H11N3O3

> <MASS>
173.172

> <MONOISOTOPIC_MASS>
173.08004

> <CHARGE>
0

> <SMILES>
OC(=O)C(CCCNC(=N)N)=O

> <INCHI>
InChI=1S/C6H11N3O3/c7-6(8)9-3-1-2-4(10)5(11)12/h1-3H2,(H,11,12)(H4,7,8,9)

> <INCHIKEY>
ARBHXJXXVVHMET-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1778170

> <CAS_REGISTRY_NUMBER>
3715-10-4

> <REAXYS_REGISTRY_NUMBER>
1778170

> <CHEMIDPLUS>
3715-10-4

> <KEGG_COMPOUND_ACCESSION>
C03771

> <PDBECHEM_ACCESSION>
JX7

$$$$