ChEBI
  Marvin  09290515502D          

 12 11  0  0  0  0            999 V2000
    6.2480   -4.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2480   -3.3128    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.5258   -4.5452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9450   -4.5485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5419   -2.8861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8197   -3.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1137   -2.8667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8197   -4.1184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9541   -2.9145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6686   -4.1520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6686   -3.3270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3830   -2.9145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  2  1  1  0  0  0  0
  9  2  1  0  0  0  0
  5  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  6  2  0  0  0  0
  9 11  1  0  0  0  0
 11 10  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <ID>
CHEBI:30837

> <NAME>
allantoic acid

> <DEFINITION>
A member of the class of  ureas that consists of acetic acid in which the two methyl hydrogens are replaced by carbamoylamino groups respectively.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:2593; CHEBI:22353

> <SYNONYM>
diureidoacetic acid; bis[(aminocarbonyl)amino]acetic acid; Allantoic acid

> <IUPAC_NAME>
bis(carbamoylamino)acetic acid

> <FORMULA>
C4H8N4O4

> <MASS>
176.13088

> <MONOISOTOPIC_MASS>
176.05455

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C4H8N4O4/c5-3(11)7-1(2(9)10)8-4(6)12/h1H,(H,9,10)(H3,5,7,11)(H3,6,8,12)

> <INCHIKEY>
NUCLJNSWZCHRKL-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1790227

> <CAS_REGISTRY_NUMBER>
99-16-1

> <GMELIN_REGISTRY_NUMBER>
240954

> <REAXYS_REGISTRY_NUMBER>
1790227

> <CHEMIDPLUS>
99-16-1

> <KEGG_COMPOUND_ACCESSION>
C00499

> <KNAPSACK_ACCESSION>
C00007470

> <METACYC_ACCESSION>
ALLANTOATE

> <PDBECHEM_ACCESSION>
1AL

> <WIKIPEDIA_ACCESSION>
Allantoic_acid

> <PUBMED_CITATION>
11852104; 22725647

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