Showing metabocard for Tetrahydropteridine (MMDBc0029593)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-17 23:33:37 UTC
Update Date2022-08-31 13:58:38 UTC
Metabolite IDMMDBc0029593
Metabolite Identification
Common NameTetrahydropteridine
DescriptionTetrahydropteridine is a member of the chemical class known as Pteridines and Derivatives. These are polycyclic aromatic compounds containing a pteridine moiety, which consists of a pyrimidine fused to a pyrazine ring to form pyrimido(4,5-b)pyrazine. In a reversible reaction catalyzed by a nitroreductase / dihydropteridine reductase (EC 1.5.1.34), tetrahydropteridine can be converted to dihydropteridine while reducing NAD(P)+ to NAD(P)H. (KEGG)
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f12418fc258>


  Mrv0541 02231218592D          

 10 11  0  0  0  0            999 V2000
    4.9673  -12.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9742  -11.9121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6812  -13.1529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2603  -13.1495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6908  -11.5055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2603  -11.4986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3979  -12.7457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5464  -12.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4048  -11.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5464  -11.9121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f12418fc258>

HMDB0001216
     RDKit          3D
Tetrahydropteridine
 18 19  0  0  0  0  0  0  0  0999 V2000
    2.9168   -0.9027    0.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9839    0.4352    0.0940 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8683    1.2022   -0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6210    0.6134   -0.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5603   -0.7586    0.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7013   -1.4789    0.1917 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.3913    0.0208 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9627   -0.7104   -0.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8848    0.7669    0.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5887    1.3267   -0.2320 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8398   -1.4605    0.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9132    2.2689   -0.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7193   -2.4289    0.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6222   -1.0959    0.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5101   -1.0143   -1.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2344    1.1054    1.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6231    1.2188   -0.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5448    2.3039   -0.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  6  1  1  0
 10  4  1  0
  1 11  1  0
  3 12  1  0
  7 13  1  0
  8 14  1  0
  8 15  1  0
  9 16  1  0
  9 17  1  0
 10 18  1  0
M  END
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3D SDF for #<Metabolite:0x00007f12418fc258>


  Mrv0541 02231218592D          

 10 11  0  0  0  0            999 V2000
    4.9673  -12.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9742  -11.9121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6812  -13.1529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2603  -13.1495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6908  -11.5055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2603  -11.4986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3979  -12.7457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5464  -12.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4048  -11.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5464  -11.9121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0029593

> <DATABASE_NAME>
MIME

> <SMILES>
C1CNC2=C(N1)C=NC=N2

> <INCHI_IDENTIFIER>
InChI=1S/C6H8N4/c1-2-9-6-5(8-1)3-7-4-10-6/h3-4,8H,1-2H2,(H,7,9,10)

> <INCHI_KEY>
IDAICLIJTRXNER-UHFFFAOYSA-N

> <FORMULA>
C6H8N4

> <MOLECULAR_WEIGHT>
136.1545

> <EXACT_MASS>
136.074896276

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
13.525091304224391

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,6,7,8-tetrahydropteridine

> <ALOGPS_LOGP>
0.29

> <JCHEM_LOGP>
-0.5817757026666666

> <ALOGPS_LOGS>
-1.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.350342459637382

> <JCHEM_PKA_STRONGEST_BASIC>
5.4225876325351114

> <JCHEM_POLAR_SURFACE_AREA>
49.84

> <JCHEM_REFRACTIVITY>
41.4544

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.43e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,6,7,8-tetrahydropteridine

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for #<Metabolite:0x00007f12418fc258>

HMDB0001216
     RDKit          3D
Tetrahydropteridine
 18 19  0  0  0  0  0  0  0  0999 V2000
    2.9168   -0.9027    0.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9839    0.4352    0.0940 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8683    1.2022   -0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6210    0.6134   -0.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5603   -0.7586    0.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7013   -1.4789    0.1917 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.3913    0.0208 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9627   -0.7104   -0.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8848    0.7669    0.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5887    1.3267   -0.2320 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8398   -1.4605    0.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9132    2.2689   -0.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7193   -2.4289    0.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6222   -1.0959    0.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5101   -1.0143   -1.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2344    1.1054    1.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6231    1.2188   -0.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5448    2.3039   -0.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  6  1  1  0
 10  4  1  0
  1 11  1  0
  3 12  1  0
  7 13  1  0
  8 14  1  0
  8 15  1  0
  9 16  1  0
  9 17  1  0
 10 18  1  0
M  END
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PDB for #<Metabolite:0x00007f12418fc258>

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0       9.272 -23.781   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.285 -22.236   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.605 -24.552   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       7.953 -24.546   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0      10.623 -21.477   0.000  0.00  0.00           N+0
HETATM    6  N   UNK     0       7.953 -21.464   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0      11.943 -23.792   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       6.620 -23.781   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.956 -22.247   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.620 -22.236   0.000  0.00  0.00           C+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7                                                       
CONECT    4    1    8                                                       
CONECT    5    2    9                                                       
CONECT    6    2   10                                                       
CONECT    7    3    9                                                       
CONECT    8    4   10                                                       
CONECT    9    5    7                                                       
CONECT   10    6    8                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   22    0
END
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3D PDB for #<Metabolite:0x00007f12418fc258>

COMPND    HMDB0001216
HETATM    1  C1  UNL     1       2.917  -0.903   0.218  1.00  0.00           C  
HETATM    2  N1  UNL     1       2.984   0.435   0.094  1.00  0.00           N  
HETATM    3  C2  UNL     1       1.868   1.202  -0.055  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.621   0.613  -0.082  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.560  -0.759   0.046  1.00  0.00           C  
HETATM    6  N2  UNL     1       1.701  -1.479   0.192  1.00  0.00           N  
HETATM    7  N3  UNL     1      -0.715  -1.391   0.021  1.00  0.00           N  
HETATM    8  C5  UNL     1      -1.963  -0.710  -0.089  1.00  0.00           C  
HETATM    9  C6  UNL     1      -1.885   0.767   0.062  1.00  0.00           C  
HETATM   10  N4  UNL     1      -0.589   1.327  -0.232  1.00  0.00           N  
HETATM   11  H1  UNL     1       3.840  -1.460   0.334  1.00  0.00           H  
HETATM   12  H2  UNL     1       1.913   2.269  -0.154  1.00  0.00           H  
HETATM   13  H3  UNL     1      -0.719  -2.429   0.089  1.00  0.00           H  
HETATM   14  H4  UNL     1      -2.622  -1.096   0.741  1.00  0.00           H  
HETATM   15  H5  UNL     1      -2.510  -1.014  -1.027  1.00  0.00           H  
HETATM   16  H6  UNL     1      -2.234   1.105   1.069  1.00  0.00           H  
HETATM   17  H7  UNL     1      -2.623   1.219  -0.655  1.00  0.00           H  
HETATM   18  H8  UNL     1      -0.545   2.304  -0.571  1.00  0.00           H  
CONECT    1    2    2    6   11
CONECT    2    3
CONECT    3    4    4   12
CONECT    4    5   10
CONECT    5    6    6    7
CONECT    7    8   13
CONECT    8    9   14   15
CONECT    9   10   16   17
CONECT   10   18
END
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SMILES for #<Metabolite:0x00007f12418fc258>

C1CNC2=C(N1)C=NC=N2
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INCHI for #<Metabolite:0x00007f12418fc258>

InChI=1S/C6H8N4/c1-2-9-6-5(8-1)3-7-4-10-6/h3-4,8H,1-2H2,(H,7,9,10)
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SynonymsNot Available
Molecular FormulaC6H8N4
Average Mass136.1545
Monoisotopic Mass136.074896276
IUPAC Name5,6,7,8-tetrahydropteridine
Traditional Name5,6,7,8-tetrahydropteridine
CAS Registry Number10593-78-9
SMILES
C1CNC2=C(N1)C=NC=N2
InChI Identifier
InChI=1S/C6H8N4/c1-2-9-6-5(8-1)3-7-4-10-6/h3-4,8H,1-2H2,(H,7,9,10)
InChI KeyIDAICLIJTRXNER-UHFFFAOYSA-N