Showing metabocard for Ureidoglycine (MMDBc0030113)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-17 23:54:24 UTC
Update Date2022-08-31 17:39:48 UTC
Metabolite IDMMDBc0030113
Metabolite Identification
Common NameUreidoglycine
DescriptionUreidoglycine belongs to the class of Alpha Amino Acids and Derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon)[1]. (Reference: [1] Amino Acid: http://en.wikipedia.org/wiki/Amino_acid)
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f922d230fe8>

Structure #1
  Mrv0541 02241207062D          

  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
   -0.4125   -1.5395    0.0000 N   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
   -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  4  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  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f922d230fe8>

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3D SDF for #<Metabolite:0x00007f922d230fe8>
Structure #1
  Mrv0541 02241207062D          

  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
   -0.4125   -1.5395    0.0000 N   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
   -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  4  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  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0030113

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H7N3O3/c4-1(2(7)8)6-3(5)9/h1H,4H2,(H,7,8)(H3,5,6,9)

> <INCHI_KEY>
VTFWFHCECSOPSX-UHFFFAOYSA-N

> <FORMULA>
C3H7N3O3

> <MOLECULAR_WEIGHT>
133.106

> <EXACT_MASS>
133.048741105

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
11.20393123413996

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-3.38

> <JCHEM_LOGP>
-2.967964919264892

> <ALOGPS_LOGS>
-1.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.977231896446837

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.2804547868556986

> <JCHEM_PKA_STRONGEST_BASIC>
6.754678839102915

> <JCHEM_POLAR_SURFACE_AREA>
119.43

> <JCHEM_REFRACTIVITY>
37.916399999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.71e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007f922d230fe8>
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PDB for #<Metabolite:0x00007f922d230fe8>
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      -0.770  -2.874   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0       3.231  -0.564   0.000  0.00  0.00           N+0
HETATM    6  N   UNK     0       0.564  -0.564   0.000  0.00  0.00           N+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    4    6                                                  
CONECT    2    1    7    8                                                  
CONECT    3    5    6    9                                                  
CONECT    4    1                                                            
CONECT    5    3                                                            
CONECT    6    1    3                                                       
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:0x00007f922d230fe8>
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SMILES for #<Metabolite:0x00007f922d230fe8>
NC(NC(O)=N)C(O)=O
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INCHI for #<Metabolite:0x00007f922d230fe8>
InChI=1S/C3H7N3O3/c4-1(2(7)8)6-3(5)9/h1H,4H2,(H,7,8)(H3,5,6,9)
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Synonyms
ValueSource
(+-)-2-(Carbamoylamino)glycineChEBI
(+-)-2-UreidoglycineChEBI
(+-)-Amino(carbamoylamino)acetic acidChEBI
Amino(carbamoylamino)acetic acidChEBI
(+-)-Amino(carbamoylamino)acetateGenerator
Amino(carbamoylamino)acetateGenerator
S-UreidoglycineMeSH
UreidoglycineChEBI
Molecular FormulaC3H7N3O3
Average Mass133.106
Monoisotopic Mass133.048741105
IUPAC Name2-amino-2-[(C-hydroxycarbonimidoyl)amino]acetic acid
Traditional Nameamino(C-hydroxycarbonimidoylamino)acetic acid
CAS Registry NumberNot Available
SMILES
NC(NC(O)=N)C(O)=O
InChI Identifier
InChI=1S/C3H7N3O3/c4-1(2(7)8)6-3(5)9/h1H,4H2,(H,7,8)(H3,5,6,9)
InChI KeyVTFWFHCECSOPSX-UHFFFAOYSA-N