Showing metabocard for Allantoic acid (MMDBc0029590)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-17 23:33:29 UTC
Update Date2024-04-30 19:38:34 UTC
Metabolite IDMMDBc0029590
Metabolite Identification
Common NameAllantoic acid
DescriptionAllantoic acid is the END product of Allantoicase [EC:3.5.3.4], an enzyme involved in uric acid degradation (Purine metabolism). It is a crystalline acid obtained by hydrolysis of allantoin. (Wikipedia )
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007fecf443c900>


  Mrv1652309042000192D          

 12 11  0  0  0  0            999 V2000
    0.0000   -0.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7126   -0.6860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7126   -0.6860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7126    0.9627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7126    0.9627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1414   -0.6860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.5496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1414   -0.6860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.5496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007fecf443c900>

HMDB0001209
     RDKit          3D
Allantoic acid
 20 19  0  0  0  0  0  0  0  0999 V2000
    3.5158    0.6337    0.8336 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2919   -0.0431    0.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1326   -1.1550    1.1427 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2593    0.4589   -0.2406 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0597   -0.2753   -0.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1334    0.4136   -0.0246 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0458   -0.0580    0.9288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1833    0.6907    1.2691 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8525   -1.1515    1.4842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1352   -0.6597   -1.8765 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7076   -0.3374   -2.7570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2497   -1.3767   -2.2486 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9429    1.2261    0.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0302    0.5726    1.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3913    1.3727   -0.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1053   -1.2246    0.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3192    1.3443   -0.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4853    0.8640    2.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7566    1.0948    0.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2756   -2.3903   -2.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  5 10  1  0
 10 11  2  0
 10 12  1  0
  1 13  1  0
  1 14  1  0
  4 15  1  0
  5 16  1  0
  6 17  1  0
  8 18  1  0
  8 19  1  0
 12 20  1  0
M  END
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3D SDF for #<Metabolite:0x00007fecf443c900>


  Mrv1652309042000192D          

 12 11  0  0  0  0            999 V2000
    0.0000   -0.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7126   -0.6860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7126   -0.6860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7126    0.9627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7126    0.9627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1414   -0.6860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.5496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1414   -0.6860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.5496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0029590

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
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)

> <INCHI_KEY>
NUCLJNSWZCHRKL-UHFFFAOYSA-N

> <FORMULA>
C4H8N4O4

> <MOLECULAR_WEIGHT>
176.1307

> <EXACT_MASS>
176.054554764

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
14.589637369325168

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,2-bis(carbamoylamino)acetic acid

> <ALOGPS_LOGP>
-2.12

> <JCHEM_LOGP>
-2.572494902

> <ALOGPS_LOGS>
-1.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.932920209741354

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2398093493303493

> <JCHEM_PKA_STRONGEST_BASIC>
-3.113917117608129

> <JCHEM_POLAR_SURFACE_AREA>
147.54

> <JCHEM_REFRACTIVITY>
35.100300000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.70e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
allantoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for #<Metabolite:0x00007fecf443c900>

HMDB0001209
     RDKit          3D
Allantoic acid
 20 19  0  0  0  0  0  0  0  0999 V2000
    3.5158    0.6337    0.8336 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2919   -0.0431    0.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1326   -1.1550    1.1427 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2593    0.4589   -0.2406 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0597   -0.2753   -0.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1334    0.4136   -0.0246 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0458   -0.0580    0.9288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1833    0.6907    1.2691 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8525   -1.1515    1.4842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1352   -0.6597   -1.8765 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7076   -0.3374   -2.7570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2497   -1.3767   -2.2486 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9429    1.2261    0.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0302    0.5726    1.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3913    1.3727   -0.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1053   -1.2246    0.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3192    1.3443   -0.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4853    0.8640    2.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7566    1.0948    0.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2756   -2.3903   -2.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  5 10  1  0
 10 11  2  0
 10 12  1  0
  1 13  1  0
  1 14  1  0
  4 15  1  0
  5 16  1  0
  6 17  1  0
  8 18  1  0
  8 19  1  0
 12 20  1  0
M  END
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PDB for #<Metabolite:0x00007fecf443c900>

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  C   UNK     0       0.000  -0.517   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -1.330  -1.281   0.000  0.00  0.00           N+0
HETATM    3  N   UNK     0       1.330  -1.281   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       0.000   1.026   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667  -0.517   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -0.517   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.330   1.797   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -1.330   1.797   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0      -3.997  -1.281   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0      -2.667   1.026   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0       3.997  -1.281   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0       2.667   1.026   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5                                                       
CONECT    3    1    6                                                       
CONECT    4    1    7    8                                                  
CONECT    5    2    9   10                                                  
CONECT    6    3   11   12                                                  
CONECT    7    4                                                            
CONECT    8    4                                                            
CONECT    9    5                                                            
CONECT   10    5                                                            
CONECT   11    6                                                            
CONECT   12    6                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END
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3D PDB for #<Metabolite:0x00007fecf443c900>

COMPND    HMDB0001209
HETATM    1  N1  UNL     1       3.516   0.634   0.834  1.00  0.00           N  
HETATM    2  C1  UNL     1       2.292  -0.043   0.586  1.00  0.00           C  
HETATM    3  O1  UNL     1       2.133  -1.155   1.143  1.00  0.00           O  
HETATM    4  N2  UNL     1       1.259   0.459  -0.241  1.00  0.00           N  
HETATM    5  C2  UNL     1       0.060  -0.275  -0.443  1.00  0.00           C  
HETATM    6  N3  UNL     1      -1.133   0.414  -0.025  1.00  0.00           N  
HETATM    7  C3  UNL     1      -2.046  -0.058   0.929  1.00  0.00           C  
HETATM    8  N4  UNL     1      -3.183   0.691   1.269  1.00  0.00           N  
HETATM    9  O2  UNL     1      -1.852  -1.151   1.484  1.00  0.00           O  
HETATM   10  C4  UNL     1      -0.135  -0.660  -1.877  1.00  0.00           C  
HETATM   11  O3  UNL     1       0.708  -0.337  -2.757  1.00  0.00           O  
HETATM   12  O4  UNL     1      -1.250  -1.377  -2.249  1.00  0.00           O  
HETATM   13  H1  UNL     1       3.943   1.226   0.094  1.00  0.00           H  
HETATM   14  H2  UNL     1       4.030   0.573   1.739  1.00  0.00           H  
HETATM   15  H3  UNL     1       1.391   1.373  -0.698  1.00  0.00           H  
HETATM   16  H4  UNL     1       0.105  -1.225   0.127  1.00  0.00           H  
HETATM   17  H5  UNL     1      -1.319   1.344  -0.482  1.00  0.00           H  
HETATM   18  H6  UNL     1      -3.485   0.864   2.255  1.00  0.00           H  
HETATM   19  H7  UNL     1      -3.757   1.095   0.503  1.00  0.00           H  
HETATM   20  H8  UNL     1      -1.276  -2.390  -2.192  1.00  0.00           H  
CONECT    1    2   13   14
CONECT    2    3    3    4
CONECT    4    5   15
CONECT    5    6   10   16
CONECT    6    7   17
CONECT    7    8    9    9
CONECT    8   18   19
CONECT   10   11   11   12
CONECT   12   20
END
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SMILES for #<Metabolite:0x00007fecf443c900>

NC(=O)NC(NC(N)=O)C(O)=O
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INCHI for #<Metabolite:0x00007fecf443c900>

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)
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Synonyms
ValueSource
Bis[(aminocarbonyl)amino]acetic acidChEBI
Diureidoacetic acidChEBI
Bis[(aminocarbonyl)amino]acetateGenerator
DiureidoacetateGenerator
AllantoateGenerator
Allantoic acid, monosodium saltMeSH, HMDB
Molecular FormulaC4H8N4O4
Average Mass176.1307
Monoisotopic Mass176.054554764
IUPAC Name2,2-bis(carbamoylamino)acetic acid
Traditional Nameallantoic acid
CAS Registry Number99-16-1
SMILES
NC(=O)NC(NC(N)=O)C(O)=O
InChI Identifier
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)
InChI KeyNUCLJNSWZCHRKL-UHFFFAOYSA-N