Showing metabocard for 6-Hydroxymethyl dihydropterin (MMDBc0031590)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-18 01:40:32 UTC
Update Date2022-08-31 18:22:01 UTC
Metabolite IDMMDBc0031590
Metabolite Identification
Common Name6-Hydroxymethyl dihydropterin
Description6-hydroxymethyl dihydropterin is a member of the chemical class known as Pterins and Derivatives. These are polycyclic aromatic compounds containing a pterin moeity, which consist of a pteridine ring bearing a ketone and an amine group to form 2-aminopteridin-4(3H)-one.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x000055d24b1bcd08>


  Mrv1652303082008122D          

 14 15  0  0  0  0            999 V2000
   -1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  2 14  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x000055d24b1bcd08>

HMDB0304227
     RDKit          3D
6-hydroxymethyl-7,8-dihydropterin
 23 24  0  0  0  0  0  0  0  0999 V2000
   -4.0941    0.7719    1.0873 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8339    0.4073    0.5216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6684    0.6575    1.1560 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4780    0.3030    0.6018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5003   -0.3185   -0.6257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6887   -0.5820   -1.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6587   -1.1523   -2.4091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8265   -0.2027   -0.6795 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7623   -0.6666   -1.1586 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8779   -0.4465   -0.5897 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1733   -0.8755   -1.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9880    0.2057   -1.5068 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9943    0.2045    0.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7328    0.5685    1.2716 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8343    1.2140    0.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3368    0.6212    2.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7576   -0.3792   -1.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9455   -1.3855   -2.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6704   -1.5236   -0.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7086    1.0423   -1.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4726   -0.5719    1.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7179    1.0610    0.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6337    1.0475    2.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
  8  2  1  0
 14  4  1  0
  1 15  1  0
  1 16  1  0
  8 17  1  0
 11 18  1  0
 11 19  1  0
 12 20  1  0
 13 21  1  0
 13 22  1  0
 14 23  1  0
M  END
Download

3D SDF for #<Metabolite:0x000055d24b1bcd08>


  Mrv1652303082008122D          

 14 15  0  0  0  0            999 V2000
   -1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  2 14  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0031590

> <DATABASE_NAME>
MIME

> <SMILES>
NC1=NC2=C(N=C(CO)CN2)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C7H9N5O2/c8-7-11-5-4(6(14)12-7)10-3(2-13)1-9-5/h13H,1-2H2,(H4,8,9,11,12,14)

> <INCHI_KEY>
CQQNNQTXUGLUEV-UHFFFAOYSA-N

> <FORMULA>
C7H9N5O2

> <MOLECULAR_WEIGHT>
195.1787

> <EXACT_MASS>
195.075624557

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
18.400015811514606

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-6-(hydroxymethyl)-3,4,7,8-tetrahydropteridin-4-one

> <ALOGPS_LOGP>
-1.69

> <JCHEM_LOGP>
-1.8859297996666662

> <ALOGPS_LOGS>
-1.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.259137167948449

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.624953086632588

> <JCHEM_PKA_STRONGEST_BASIC>
0.7635096882825214

> <JCHEM_POLAR_SURFACE_AREA>
112.1

> <JCHEM_REFRACTIVITY>
57.856899999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.47e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-6-(hydroxymethyl)-7,8-dihydro-3H-pteridin-4-one

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for #<Metabolite:0x000055d24b1bcd08>

HMDB0304227
     RDKit          3D
6-hydroxymethyl-7,8-dihydropterin
 23 24  0  0  0  0  0  0  0  0999 V2000
   -4.0941    0.7719    1.0873 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8339    0.4073    0.5216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6684    0.6575    1.1560 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4780    0.3030    0.6018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5003   -0.3185   -0.6257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6887   -0.5820   -1.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6587   -1.1523   -2.4091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8265   -0.2027   -0.6795 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7623   -0.6666   -1.1586 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8779   -0.4465   -0.5897 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1733   -0.8755   -1.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9880    0.2057   -1.5068 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9943    0.2045    0.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7328    0.5685    1.2716 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8343    1.2140    0.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3368    0.6212    2.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7576   -0.3792   -1.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9455   -1.3855   -2.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6704   -1.5236   -0.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7086    1.0423   -1.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4726   -0.5719    1.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7179    1.0610    0.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6337    1.0475    2.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
  8  2  1  0
 14  4  1  0
  1 15  1  0
  1 16  1  0
  8 17  1  0
 11 18  1  0
 11 19  1  0
 12 20  1  0
 13 21  1  0
 13 22  1  0
 14 23  1  0
M  END
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PDB for #<Metabolite:0x000055d24b1bcd08>

HEADER    PROTEIN                                 08-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-MAR-20         0                                  
HETATM    1  N   UNK     0      -2.667  -3.080   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       0.000  -3.080   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       2.667   0.000   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0      -1.334  -0.770   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3   14                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   11                                                  
CONECT    5    4    6   12                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    7   11                                                       
CONECT   11   10    4                                                       
CONECT   12    5   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12    2                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END
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3D PDB for #<Metabolite:0x000055d24b1bcd08>

COMPND    HMDB0304227
HETATM    1  N1  UNL     1      -4.094   0.772   1.087  1.00  0.00           N  
HETATM    2  C1  UNL     1      -2.834   0.407   0.522  1.00  0.00           C  
HETATM    3  N2  UNL     1      -1.668   0.658   1.156  1.00  0.00           N  
HETATM    4  C2  UNL     1      -0.478   0.303   0.602  1.00  0.00           C  
HETATM    5  C3  UNL     1      -0.500  -0.318  -0.626  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.689  -0.582  -1.289  1.00  0.00           C  
HETATM    7  O1  UNL     1      -1.659  -1.152  -2.409  1.00  0.00           O  
HETATM    8  N3  UNL     1      -2.827  -0.203  -0.679  1.00  0.00           N  
HETATM    9  N4  UNL     1       0.762  -0.667  -1.159  1.00  0.00           N  
HETATM   10  C5  UNL     1       1.878  -0.447  -0.590  1.00  0.00           C  
HETATM   11  C6  UNL     1       3.173  -0.875  -1.278  1.00  0.00           C  
HETATM   12  O2  UNL     1       3.988   0.206  -1.507  1.00  0.00           O  
HETATM   13  C7  UNL     1       1.994   0.204   0.707  1.00  0.00           C  
HETATM   14  N5  UNL     1       0.733   0.569   1.272  1.00  0.00           N  
HETATM   15  H1  UNL     1      -4.834   1.214   0.497  1.00  0.00           H  
HETATM   16  H2  UNL     1      -4.337   0.621   2.090  1.00  0.00           H  
HETATM   17  H3  UNL     1      -3.758  -0.379  -1.140  1.00  0.00           H  
HETATM   18  H4  UNL     1       2.945  -1.386  -2.213  1.00  0.00           H  
HETATM   19  H5  UNL     1       3.670  -1.524  -0.528  1.00  0.00           H  
HETATM   20  H6  UNL     1       3.709   1.042  -1.095  1.00  0.00           H  
HETATM   21  H7  UNL     1       2.473  -0.572   1.395  1.00  0.00           H  
HETATM   22  H8  UNL     1       2.718   1.061   0.698  1.00  0.00           H  
HETATM   23  H9  UNL     1       0.634   1.047   2.203  1.00  0.00           H  
CONECT    1    2   15   16
CONECT    2    3    3    8
CONECT    3    4
CONECT    4    5    5   14
CONECT    5    6    9
CONECT    6    7    7    8
CONECT    8   17
CONECT    9   10   10
CONECT   10   11   13
CONECT   11   12   18   19
CONECT   12   20
CONECT   13   14   21   22
CONECT   14   23
END
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SMILES for #<Metabolite:0x000055d24b1bcd08>

NC1=NC2=C(N=C(CO)CN2)C(=O)N1
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INCHI for #<Metabolite:0x000055d24b1bcd08>

InChI=1S/C7H9N5O2/c8-7-11-5-4(6(14)12-7)10-3(2-13)1-9-5/h13H,1-2H2,(H4,8,9,11,12,14)
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Synonyms
ValueSource
2-Amino-4-hydroxy-6-hydroxymethyl-7,8-dihydropteridineChEBI
HMDP CPDMeSH
Molecular FormulaC7H9N5O2
Average Mass195.1787
Monoisotopic Mass195.075624557
IUPAC Name2-amino-6-(hydroxymethyl)-3,4,7,8-tetrahydropteridin-4-one
Traditional Name2-amino-6-(hydroxymethyl)-7,8-dihydro-3H-pteridin-4-one
CAS Registry NumberNot Available
SMILES
NC1=NC2=C(N=C(CO)CN2)C(=O)N1
InChI Identifier
InChI=1S/C7H9N5O2/c8-7-11-5-4(6(14)12-7)10-3(2-13)1-9-5/h13H,1-2H2,(H4,8,9,11,12,14)
InChI KeyCQQNNQTXUGLUEV-UHFFFAOYSA-N