Showing metabocard for Ureidoglycolic acid (MMDBc0033205)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:39:00 UTC
Update Date2022-08-31 22:29:47 UTC
Metabolite IDMMDBc0033205
Metabolite Identification
Common NameUreidoglycolic acid
Description(S)-Ureidoglycolic acid is an hydrolysis product of allantoate in the allantoin degradation to glyoxylate pathway. Allantoin is a common product of purine degradation. Allantoin is rich in nitrogen and many organisms are able to degrade it and recycle it. Yeast can use allantoin as sole nitrogen source by degrading it to urea, CO2 and glyoxylate. Urea is further degraded to ammonia. [Biocyc PWY-5694]
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f920e95b8c8>

Structure #1
  Mrv0541 02241206072D          

  9  8  0  0  0  0            999 V2000
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  2  0  0  0  0
  2  8  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f920e95b8c8>

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3D SDF for #<Metabolite:0x00007f920e95b8c8>
Structure #1
  Mrv0541 02241206072D          

  9  8  0  0  0  0            999 V2000
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  2  0  0  0  0
  2  8  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033205

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H6N2O4/c4-3(9)5-1(6)2(7)8/h1,6H,(H,7,8)(H3,4,5,9)

> <INCHI_KEY>
NWZYYCVIOKVTII-UHFFFAOYSA-N

> <FORMULA>
C3H6N2O4

> <MOLECULAR_WEIGHT>
134.0907

> <EXACT_MASS>
134.03275669

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
10.806090477403519

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-2-[(C-hydroxycarbonimidoyl)amino]acetic acid

> <ALOGPS_LOGP>
-1.82

> <JCHEM_LOGP>
-2.5938180631809367

> <ALOGPS_LOGS>
-1.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.683690123308399

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.778100826000688

> <JCHEM_PKA_STRONGEST_BASIC>
5.340051936950143

> <JCHEM_POLAR_SURFACE_AREA>
113.64000000000001

> <JCHEM_REFRACTIVITY>
36.258900000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.48e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hydroxy(C-hydroxycarbonimidoylamino)acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007f920e95b8c8>
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PDB for #<Metabolite:0x00007f920e95b8c8>
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Structure #1                                      
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.104  -0.564   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.897  -1.334   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       3.231  -0.564   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0       0.564  -0.564   0.000  0.00  0.00           N+0
HETATM    6  O   UNK     0      -0.770  -2.874   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -3.437  -1.334   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -2.104   0.976   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       1.897  -2.874   0.000  0.00  0.00           O+0
CONECT    1    2    5    6                                                  
CONECT    2    1    7    8                                                  
CONECT    3    4    5    9                                                  
CONECT    4    3                                                            
CONECT    5    1    3                                                       
CONECT    6    1                                                            
CONECT    7    2                                                            
CONECT    8    2                                                            
CONECT    9    3                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END

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3D PDB for #<Metabolite:0x00007f920e95b8c8>
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SMILES for #<Metabolite:0x00007f920e95b8c8>
OC(NC(O)=N)C(O)=O
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INCHI for #<Metabolite:0x00007f920e95b8c8>
InChI=1S/C3H6N2O4/c4-3(9)5-1(6)2(7)8/h1,6H,(H,7,8)(H3,4,5,9)
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Synonyms
ValueSource
UreidoglycolateChEBI
(+)-UreidoglycolateKegg
(+)-Ureidoglycolic acidKegg
Molecular FormulaC3H6N2O4
Average Mass134.0907
Monoisotopic Mass134.03275669
IUPAC Name2-hydroxy-2-[(C-hydroxycarbonimidoyl)amino]acetic acid
Traditional Namehydroxy(C-hydroxycarbonimidoylamino)acetic acid
CAS Registry NumberNot Available
SMILES
OC(NC(O)=N)C(O)=O
InChI Identifier
InChI=1S/C3H6N2O4/c4-3(9)5-1(6)2(7)8/h1,6H,(H,7,8)(H3,4,5,9)
InChI KeyNWZYYCVIOKVTII-UHFFFAOYSA-N