Showing metabocard for Dihydrolipoylprotein (MMDBc0031969)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-18 01:56:58 UTC
Update Date2024-04-30 19:53:49 UTC
Metabolite IDMMDBc0031969
Metabolite Identification
Common NameDihydrolipoylprotein
DescriptionNULL
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f91fe0309e8>


  Mrv1652305271900232D          

  8  8  0  0  0  0            999 V2000
   24.4142  -15.7665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5099  -15.7665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3746  -14.7269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.9621  -15.9965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.8596  -14.0594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5495  -14.7269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6295  -15.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2946  -15.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  8  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f91fe0309e8>

HMDB0003646
     RDKit          3D
N-Methylhydantoin
 14 14  0  0  0  0  0  0  0  0999 V2000
   -1.9188    0.2379   -0.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4980    0.1783    0.0333 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2152   -0.9700    0.5676 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5354   -0.8488   -0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3458   -1.7687   -0.4183 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7883    0.5411   -0.2292 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5025    1.1714   -0.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2295    2.3979   -0.2635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1919    1.0001   -0.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2407   -0.7508   -0.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5012    0.4931    0.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3277   -0.7825    1.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3026   -1.9181    0.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7088    1.0191   -0.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  7  2  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  3 12  1  0
  3 13  1  0
  6 14  1  0
M  END
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3D SDF for #<Metabolite:0x00007f91fe0309e8>


  Mrv1652305271900232D          

  8  8  0  0  0  0            999 V2000
   24.4142  -15.7665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5099  -15.7665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3746  -14.7269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.9621  -15.9965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.8596  -14.0594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5495  -14.7269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6295  -15.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2946  -15.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  8  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0031969

> <DATABASE_NAME>
MIME

> <SMILES>
CN1CC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H6N2O2/c1-6-2-3(7)5-4(6)8/h2H2,1H3,(H,5,7,8)

> <INCHI_KEY>
RHYBFKMFHLPQPH-UHFFFAOYSA-N

> <FORMULA>
C4H6N2O2

> <MOLECULAR_WEIGHT>
114.1026

> <EXACT_MASS>
114.042927446

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
10.248660447524124

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-methylimidazolidine-2,4-dione

> <ALOGPS_LOGP>
-1.20

> <JCHEM_LOGP>
-1.2265444019999998

> <ALOGPS_LOGS>
0.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.109753519841874

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.940479971810053

> <JCHEM_PKA_STRONGEST_BASIC>
-8.478788567664584

> <JCHEM_POLAR_SURFACE_AREA>
49.410000000000004

> <JCHEM_REFRACTIVITY>
25.9428

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.65e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-methylhydantoin

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for #<Metabolite:0x00007f91fe0309e8>

HMDB0003646
     RDKit          3D
N-Methylhydantoin
 14 14  0  0  0  0  0  0  0  0999 V2000
   -1.9188    0.2379   -0.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4980    0.1783    0.0333 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2152   -0.9700    0.5676 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5354   -0.8488   -0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3458   -1.7687   -0.4183 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7883    0.5411   -0.2292 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5025    1.1714   -0.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2295    2.3979   -0.2635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1919    1.0001   -0.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2407   -0.7508   -0.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5012    0.4931    0.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3277   -0.7825    1.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3026   -1.9181    0.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7088    1.0191   -0.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  7  2  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  3 12  1  0
  3 13  1  0
  6 14  1  0
M  END
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PDB for #<Metabolite:0x00007f91fe0309e8>

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  O   UNK     0      45.573 -29.431   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      40.152 -29.431   0.000  0.00  0.00           O+0
HETATM    3  N   UNK     0      43.633 -27.490   0.000  0.00  0.00           N+0
HETATM    4  N   UNK     0      42.863 -29.860   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      44.538 -26.244   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      42.092 -27.490   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      44.108 -28.955   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      41.617 -28.955   0.000  0.00  0.00           C+0
CONECT    1    7                                                            
CONECT    2    8                                                            
CONECT    3    5    6    7                                                  
CONECT    4    7    8                                                       
CONECT    5    3                                                            
CONECT    6    3    8                                                       
CONECT    7    1    3    4                                                  
CONECT    8    2    4    6                                                  
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END
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3D PDB for #<Metabolite:0x00007f91fe0309e8>

COMPND    HMDB0003646
HETATM    1  C1  UNL     1      -1.919   0.238  -0.219  1.00  0.00           C  
HETATM    2  N1  UNL     1      -0.498   0.178   0.033  1.00  0.00           N  
HETATM    3  C2  UNL     1       0.215  -0.970   0.568  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.535  -0.849  -0.063  1.00  0.00           C  
HETATM    5  O1  UNL     1       2.346  -1.769  -0.418  1.00  0.00           O  
HETATM    6  N2  UNL     1       1.788   0.541  -0.229  1.00  0.00           N  
HETATM    7  C4  UNL     1       0.502   1.171  -0.166  1.00  0.00           C  
HETATM    8  O2  UNL     1       0.229   2.398  -0.263  1.00  0.00           O  
HETATM    9  H1  UNL     1      -2.192   1.000  -0.969  1.00  0.00           H  
HETATM   10  H2  UNL     1      -2.241  -0.751  -0.635  1.00  0.00           H  
HETATM   11  H3  UNL     1      -2.501   0.493   0.702  1.00  0.00           H  
HETATM   12  H4  UNL     1       0.328  -0.782   1.673  1.00  0.00           H  
HETATM   13  H5  UNL     1      -0.303  -1.918   0.357  1.00  0.00           H  
HETATM   14  H6  UNL     1       2.709   1.019  -0.369  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3    7
CONECT    3    4   12   13
CONECT    4    5    5    6
CONECT    6    7   14
CONECT    7    8    8
END
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SMILES for #<Metabolite:0x00007f91fe0309e8>

CN1CC(=O)NC1=O
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INCHI for #<Metabolite:0x00007f91fe0309e8>

InChI=1S/C4H6N2O2/c1-6-2-3(7)5-4(6)8/h2H2,1H3,(H,5,7,8)
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Synonyms
ValueSource
1-MethylhydantoinChEBI
Dioxy-creatinineChEBI
N-Methylimidazolidine-2,4-dioneChEBI
1-Methyl-2,4-imidazolidinedioneHMDB
1-Methyl-hydantoinHMDB
1-Methyldiazolidine-2,4-dioneHMDB
1-Methylimidazolidine-2,4-dioneHMDB
N-MethylhydantoinMeSH
Molecular FormulaC4H6N2O2
Average Mass114.1026
Monoisotopic Mass114.042927446
IUPAC Name1-methylimidazolidine-2,4-dione
Traditional Name1-methylhydantoin
CAS Registry NumberNot Available
SMILES
CN1CC(=O)NC1=O
InChI Identifier
InChI=1S/C4H6N2O2/c1-6-2-3(7)5-4(6)8/h2H2,1H3,(H,5,7,8)
InChI KeyRHYBFKMFHLPQPH-UHFFFAOYSA-N