Showing metabocard for Dehydroglycine (MMDBc0031656)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-18 01:43:08 UTC
Update Date2022-08-31 18:22:50 UTC
Metabolite IDMMDBc0031656
Metabolite Identification
Common NameDehydroglycine
DescriptionDehydroglycine is a member of the chemical class known as 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).Dehydroglycine is catalyzed by ThiH. ThiH is a tyrosine lyase that cleaves the C alpha-C beta bond of tyrosine, generating p-cresol as a by-product, to form dehydroglycine. (PMID 19923213 )
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f46e0014720>


  Mrv0541 08141218182D          

  5  4  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  1  0  0  0  0
  5  2  2  0  0  0  0
M  CHG  1   4  -1
M  END
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3D MOL for #<Metabolite:0x00007f46e0014720>

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3D SDF for #<Metabolite:0x00007f46e0014720>

  Mrv0541 08141218182D          

  5  4  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  1  0  0  0  0
  5  2  2  0  0  0  0
M  CHG  1   4  -1
M  END
> <DATABASE_ID>
MMDBc0031656

> <DATABASE_NAME>
MIME

> <SMILES>
[O-]C(=O)C=N

> <INCHI_IDENTIFIER>
InChI=1S/C2H3NO2/c3-1-2(4)5/h1,3H,(H,4,5)/p-1

> <INCHI_KEY>
TVMUHOAONWHJBV-UHFFFAOYSA-M

> <FORMULA>
C2H2NO2

> <MOLECULAR_WEIGHT>
72.0428

> <EXACT_MASS>
72.008553313

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
5.487520946512969

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-iminoacetate

> <ALOGPS_LOGP>
-0.94

> <JCHEM_LOGP>
-0.7746431739186784

> <ALOGPS_LOGS>
-0.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9325126577585223

> <JCHEM_PKA_STRONGEST_BASIC>
3.2682892925619185

> <JCHEM_POLAR_SURFACE_AREA>
63.98

> <JCHEM_REFRACTIVITY>
36.8091

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.41e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-iminoacetate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007f46e0014720>
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PDB for #<Metabolite:0x00007f46e0014720>
HEADER    PROTEIN                                 14-AUG-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-AUG-12         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    4  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O-1
HETATM    5  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4    5                                                  
CONECT    3    1                                                            
CONECT    4    2                                                            
CONECT    5    2                                                            
MASTER        0    0    0    0    0    0    0    0    5    0    8    0
END

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3D PDB for #<Metabolite:0x00007f46e0014720>
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SMILES for #<Metabolite:0x00007f46e0014720>
[O-]C(=O)C=N
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INCHI for #<Metabolite:0x00007f46e0014720>
InChI=1S/C2H3NO2/c3-1-2(4)5/h1,3H,(H,4,5)/p-1
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SynonymsNot Available
Molecular FormulaC2H2NO2
Average Mass72.0428
Monoisotopic Mass72.008553313
IUPAC Name2-iminoacetate
Traditional Name2-iminoacetate
CAS Registry NumberNot Available
SMILES
[O-]C(=O)C=N
InChI Identifier
InChI=1S/C2H3NO2/c3-1-2(4)5/h1,3H,(H,4,5)/p-1
InChI KeyTVMUHOAONWHJBV-UHFFFAOYSA-M