Showing metabocard for urea-1-carboxylic acid (MMDBc0032925)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:27:35 UTC
Update Date2024-04-30 19:55:04 UTC
Metabolite IDMMDBc0032925
Metabolite Identification
Common Nameurea-1-carboxylic acid
DescriptionAllophanic acid, also known as allophanate, belongs to the class of organic compounds known as ureas. Ureas are compounds containing two amine groups joined by a carbonyl (C=O) functional group. Allophanic acid is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review very few articles have been published on Allophanic acid.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007fecd138a548>

 
  Mrv0541 02241222062D          
 
  7  6  0  0  0  0            999 V2000
   21.1411  -13.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8609  -13.9202    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4250  -13.9202    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.1411  -12.7201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5869  -13.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2878  -13.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5867  -12.6784    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  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007fecd138a548>

HMDB0248159
     RDKit          3D
Allophanic acid
 11 10  0  0  0  0  0  0  0  0999 V2000
   -1.2223    0.9435   -0.0199 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0823   -0.4212    0.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1209   -1.0103    0.7428 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1219   -1.1376    0.1552 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2659   -0.4842   -0.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3716   -1.0634   -0.4875 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1964    0.8520   -0.6658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6542    1.6333    0.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8787    1.2577   -0.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1792   -2.1376    0.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8232    1.5679   -0.3664 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  2  0
  5  7  1  0
  1  8  1  0
  1  9  1  0
  4 10  1  0
  7 11  1  0
M  END
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3D SDF for #<Metabolite:0x00007fecd138a548>

 
  Mrv0541 02241222062D          
 
  7  6  0  0  0  0            999 V2000
   21.1411  -13.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8609  -13.9202    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4250  -13.9202    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.1411  -12.7201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5869  -13.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2878  -13.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5867  -12.6784    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  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0032925

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C2H4N2O3/c3-1(5)4-2(6)7/h(H,6,7)(H3,3,4,5)

> <INCHI_KEY>
AVWRKZWQTYIKIY-UHFFFAOYSA-N

> <FORMULA>
C2H4N2O3

> <MOLECULAR_WEIGHT>
104.0648

> <EXACT_MASS>
104.022192004

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
8.038045032007751

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
carbamoylcarbamic acid

> <ALOGPS_LOGP>
-1.29

> <JCHEM_LOGP>
-0.9018284759999999

> <ALOGPS_LOGS>
-0.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.752806874182085

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2047720627923737

> <JCHEM_PKA_STRONGEST_BASIC>
-9.854722082242152

> <JCHEM_POLAR_SURFACE_AREA>
92.41999999999999

> <JCHEM_REFRACTIVITY>
19.563

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.20e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
allophanic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for #<Metabolite:0x00007fecd138a548>

HMDB0248159
     RDKit          3D
Allophanic acid
 11 10  0  0  0  0  0  0  0  0999 V2000
   -1.2223    0.9435   -0.0199 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0823   -0.4212    0.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1209   -1.0103    0.7428 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1219   -1.1376    0.1552 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2659   -0.4842   -0.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3716   -1.0634   -0.4875 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1964    0.8520   -0.6658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6542    1.6333    0.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8787    1.2577   -0.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1792   -2.1376    0.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8232    1.5679   -0.3664 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  2  0
  5  7  1  0
  1  8  1  0
  1  9  1  0
  4 10  1  0
  7 11  1  0
M  END
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PDB for #<Metabolite:0x00007fecd138a548>

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      39.463 -25.210   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      40.807 -25.984   0.000  0.00  0.00           N+0
HETATM    3  N   UNK     0      38.127 -25.984   0.000  0.00  0.00           N+0
HETATM    4  O   UNK     0      39.463 -23.744   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      42.162 -25.201   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      43.471 -25.956   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      42.162 -23.666   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5                                                       
CONECT    3    1                                                            
CONECT    4    1                                                            
CONECT    5    2    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
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3D PDB for #<Metabolite:0x00007fecd138a548>

COMPND    HMDB0248159
HETATM    1  N1  UNL     1      -1.222   0.944  -0.020  1.00  0.00           N  
HETATM    2  C1  UNL     1      -1.082  -0.421   0.300  1.00  0.00           C  
HETATM    3  O1  UNL     1      -2.121  -1.010   0.743  1.00  0.00           O  
HETATM    4  N2  UNL     1       0.122  -1.138   0.155  1.00  0.00           N  
HETATM    5  C2  UNL     1       1.266  -0.484  -0.334  1.00  0.00           C  
HETATM    6  O2  UNL     1       2.372  -1.063  -0.487  1.00  0.00           O  
HETATM    7  O3  UNL     1       1.196   0.852  -0.666  1.00  0.00           O  
HETATM    8  H1  UNL     1      -0.654   1.633   0.535  1.00  0.00           H  
HETATM    9  H2  UNL     1      -1.879   1.258  -0.794  1.00  0.00           H  
HETATM   10  H3  UNL     1       0.179  -2.138   0.402  1.00  0.00           H  
HETATM   11  H4  UNL     1       1.823   1.568  -0.366  1.00  0.00           H  
CONECT    1    2    8    9
CONECT    2    3    3    4
CONECT    4    5   10
CONECT    5    6    6    7
CONECT    7   11
END
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SMILES for #<Metabolite:0x00007fecd138a548>

NC(=O)NC(O)=O
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INCHI for #<Metabolite:0x00007fecd138a548>

InChI=1S/C2H4N2O3/c3-1(5)4-2(6)7/h(H,6,7)(H3,3,4,5)
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Synonyms
ValueSource
AllophanateChEBI
Urea-1-carboxylateChEBI
Urea-1-carboxylic acidGenerator
Allophanic acidChEBI, KEGG
Molecular FormulaC2H4N2O3
Average Mass104.0648
Monoisotopic Mass104.022192004
IUPAC Namecarbamoylcarbamic acid
Traditional Nameallophanic acid
CAS Registry Number625-78-5
SMILES
NC(=O)NC(O)=O
InChI Identifier
InChI=1S/C2H4N2O3/c3-1(5)4-2(6)7/h(H,6,7)(H3,3,4,5)
InChI KeyAVWRKZWQTYIKIY-UHFFFAOYSA-N