MiMeDB: Showing metabocard for 7,8-Dihydroneopterin (MMDBc0029692)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-17 23:37:46 UTC

Update Date

2022-08-31 17:12:35 UTC

MiMeDB ID

MMDBc0029692

Metabolite Identification

Common Name

7,8-Dihydroneopterin

Description

7,8-dihydroneopterin (H(2)Neo) is an intermediate in folate biosynthesis pathway. It is converted to glycolaldehyde and 2-amino-4-hydroxy-6-hydroxymethyl-7,8-dihydropteridine via bifunctional dihydroneopterin aldolase/dihydroneopterin triphosphate 2'-epimerase (EC:4.1.2.25). it is also a substrate of alkaline phosphatase. (KEGG) Dihydromonapterin is a member of the chemical class known as Biopterins and Derivatives. These are coenzymes containing a 2-amino-pteridine-4-one derivative. Dihydromonapterin is an intermediate in the synthesis of tetrahydromonopterin. Tetrahydromonapterin is the major tetrahydropterin in E. coli, although the biological role of tetrahydromonapterin in E. coli is currently unknown.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0247295
     RDKit          3D
2-Amino-6-[(1R,2R)-1,2,3-trihydroxypropyl]-1,4,7,8-tetrahydropteridine-4-one
 31 32  0  0  0  0  0  0  0  0999 V2000
    5.7184   -0.0071    0.0728 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4543    0.2254    0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9879    1.3745    0.5948 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6706    1.6316    0.5717 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0903    2.7682    1.1036 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8293    0.7013   -0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3316   -0.4528   -0.5745 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6618   -0.6804   -0.5336 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4445   -1.3589   -1.1926 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0172   -1.2075   -1.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4144    0.0506   -0.5766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8836    0.3810   -0.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0739    1.6381    0.0242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7129   -0.6099    0.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6388   -1.8956   -0.3597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1669   -0.2109    0.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3325    1.0773    0.7189 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    0.8672   -0.0733 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3860    0.6660    0.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8973    2.8742    2.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0162   -1.5661   -0.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9063   -2.1847   -1.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3840   -2.0474   -0.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3785   -1.3558   -2.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2128    0.4433   -1.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0067    1.5661    1.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3734   -0.6405    1.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3225   -2.4447    0.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6477   -0.8948    0.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6844   -0.3664   -0.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6114    1.6586   -0.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 11 18  2  0
  8  2  1  0
 18  6  1  0
  1 19  1  0
  5 20  1  0
  8 21  1  0
  9 22  1  0
 10 23  1  0
 10 24  1  0
 12 25  1  0
 13 26  1  0
 14 27  1  0
 15 28  1  0
 16 29  1  0
 16 30  1  0
 17 31  1  0
M  END


  Mrv1652306222023482D          

 18 19  0  0  0  0            999 V2000
   -0.7145   -1.2375    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
   -0.7145   -0.4125    0.0000 C   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
    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 C   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
    1.4289    0.0000    0.0000 C   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
    2.8579   -1.6500    0.0000 N   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
    0.0000    0.0000    0.0000 N   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
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  5  1  0  0  0  0
 10  9  2  0  0  0  0
 11  1  1  0  0  0  0
 11  7  1  0  0  0  0
 12  3  2  0  0  0  0
 12  5  1  0  0  0  0
 13  7  1  0  0  0  0
 13  9  1  0  0  0  0
 14  8  2  0  0  0  0
 14  9  1  0  0  0  0
 15  2  1  0  0  0  0
 16  4  1  0  0  0  0
 17  6  1  0  0  0  0
 18  8  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0029692

> <DATABASE_NAME>
MIME

> <SMILES>
OCC(O)C(O)C1=NC2=C(NC1)NC(=N)N=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C9H13N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h4,6,15-17H,1-2H2,(H4,10,11,13,14,18)

> <INCHI_KEY>
YQIFAMYNGGOTFB-UHFFFAOYSA-N

> <FORMULA>
C9H13N5O4

> <MOLECULAR_WEIGHT>
255.2306

> <EXACT_MASS>
255.096753929

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
23.98996156762375

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-6-(1,2,3-trihydroxypropyl)-1,4,7,8-tetrahydropteridin-4-one

> <ALOGPS_LOGP>
-1.59

> <JCHEM_LOGP>
-3.3354137886666666

> <ALOGPS_LOGS>
-2.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.244737730644115

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.371218174035606

> <JCHEM_PKA_STRONGEST_BASIC>
0.2826065573151877

> <JCHEM_POLAR_SURFACE_AREA>
152.55999999999997

> <JCHEM_REFRACTIVITY>
69.657

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.15e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-6-(1,2,3-trihydroxypropyl)-7,8-dihydro-1H-pteridin-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247295
     RDKit          3D
2-Amino-6-[(1R,2R)-1,2,3-trihydroxypropyl]-1,4,7,8-tetrahydropteridine-4-one
 31 32  0  0  0  0  0  0  0  0999 V2000
    5.7184   -0.0071    0.0728 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4543    0.2254    0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9879    1.3745    0.5948 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6706    1.6316    0.5717 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0903    2.7682    1.1036 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8293    0.7013   -0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3316   -0.4528   -0.5745 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6618   -0.6804   -0.5336 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4445   -1.3589   -1.1926 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0172   -1.2075   -1.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4144    0.0506   -0.5766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8836    0.3810   -0.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0739    1.6381    0.0242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7129   -0.6099    0.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6388   -1.8956   -0.3597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1669   -0.2109    0.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3325    1.0773    0.7189 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    0.8672   -0.0733 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3860    0.6660    0.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8973    2.8742    2.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0162   -1.5661   -0.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9063   -2.1847   -1.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3840   -2.0474   -0.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3785   -1.3558   -2.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2128    0.4433   -1.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0067    1.5661    1.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3734   -0.6405    1.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3225   -2.4447    0.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6477   -0.8948    0.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6844   -0.3664   -0.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6114    1.6586   -0.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 11 18  2  0
  8  2  1  0
 18  6  1  0
  1 19  1  0
  5 20  1  0
  8 21  1  0
  9 22  1  0
 10 23  1  0
 10 24  1  0
 12 25  1  0
 13 26  1  0
 14 27  1  0
 15 28  1  0
 16 29  1  0
 16 30  1  0
 17 31  1  0
M  END

HEADER    PROTEIN                                 22-JUN-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-JUN-20         0                                  
HETATM    1  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001  -0.770   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  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       5.335  -3.080   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0       0.000  -3.080   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0       4.001  -0.770   0.000  0.00  0.00           N+0
HETATM   15  O   UNK     0      -6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
CONECT    1    3   11                                                       
CONECT    2    4   15                                                       
CONECT    3    1    6   12                                                  
CONECT    4    2    6   16                                                  
CONECT    5    7    8   12                                                  
CONECT    6    3    4   17                                                  
CONECT    7    5   11   13                                                  
CONECT    8    5   14   18                                                  
CONECT    9   10   13   14                                                  
CONECT   10    9                                                            
CONECT   11    1    7                                                       
CONECT   12    3    5                                                       
CONECT   13    7    9                                                       
CONECT   14    8    9                                                       
CONECT   15    2                                                            
CONECT   16    4                                                            
CONECT   17    6                                                            
CONECT   18    8                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   38    0
END

COMPND    HMDB0244465
HETATM    1  N1  UNL     1       5.229   1.319  -0.404  1.00  0.00           N  
HETATM    2  C1  UNL     1       3.945   1.091  -0.400  1.00  0.00           C  
HETATM    3  N2  UNL     1       3.092   2.099  -0.626  1.00  0.00           N  
HETATM    4  C2  UNL     1       1.760   1.923  -0.634  1.00  0.00           C  
HETATM    5  O1  UNL     1       0.871   2.974  -0.870  1.00  0.00           O  
HETATM    6  C3  UNL     1       1.279   0.654  -0.398  1.00  0.00           C  
HETATM    7  C4  UNL     1       2.177  -0.390  -0.164  1.00  0.00           C  
HETATM    8  N3  UNL     1       3.472  -0.141  -0.172  1.00  0.00           N  
HETATM    9  N4  UNL     1       1.693  -1.681   0.076  1.00  0.00           N  
HETATM   10  C5  UNL     1       0.308  -2.014   0.098  1.00  0.00           C  
HETATM   11  C6  UNL     1      -0.579  -0.829  -0.164  1.00  0.00           C  
HETATM   12  C7  UNL     1      -2.025  -1.148  -0.159  1.00  0.00           C  
HETATM   13  O2  UNL     1      -2.391  -1.898   0.964  1.00  0.00           O  
HETATM   14  C8  UNL     1      -2.931   0.017  -0.377  1.00  0.00           C  
HETATM   15  O3  UNL     1      -4.224  -0.537  -0.606  1.00  0.00           O  
HETATM   16  C9  UNL     1      -3.091   0.901   0.840  1.00  0.00           C  
HETATM   17  O4  UNL     1      -1.884   1.491   1.139  1.00  0.00           O  
HETATM   18  N5  UNL     1      -0.083   0.342  -0.380  1.00  0.00           N  
HETATM   19  H1  UNL     1       5.884   0.519  -0.226  1.00  0.00           H  
HETATM   20  H2  UNL     1       0.935   3.787  -0.252  1.00  0.00           H  
HETATM   21  H3  UNL     1       4.150  -0.905   0.001  1.00  0.00           H  
HETATM   22  H4  UNL     1       2.377  -2.439   0.248  1.00  0.00           H  
HETATM   23  H5  UNL     1       0.129  -2.801  -0.675  1.00  0.00           H  
HETATM   24  H6  UNL     1       0.052  -2.378   1.114  1.00  0.00           H  
HETATM   25  H7  UNL     1      -2.160  -1.842  -1.041  1.00  0.00           H  
HETATM   26  H8  UNL     1      -1.863  -1.642   1.763  1.00  0.00           H  
HETATM   27  H9  UNL     1      -2.664   0.543  -1.296  1.00  0.00           H  
HETATM   28  H10 UNL     1      -4.312  -1.334  -0.021  1.00  0.00           H  
HETATM   29  H11 UNL     1      -3.439   0.221   1.672  1.00  0.00           H  
HETATM   30  H12 UNL     1      -3.839   1.698   0.664  1.00  0.00           H  
HETATM   31  H13 UNL     1      -1.864   2.400   0.763  1.00  0.00           H  
CONECT    1    2    2   19
CONECT    2    3    8
CONECT    3    4    4
CONECT    4    5    6
CONECT    5   20
CONECT    6    7    7   18
CONECT    7    8    9
CONECT    8   21
CONECT    9   10   22
CONECT   10   11   23   24
CONECT   11   12   18   18
CONECT   12   13   14   25
CONECT   13   26
CONECT   14   15   16   27
CONECT   15   28
CONECT   16   17   29   30
CONECT   17   31
END

HMDB0247295
     RDKit          3D
2-Amino-6-[(1R,2R)-1,2,3-trihydroxypropyl]-1,4,7,8-tetrahydropteridine-4-one
 31 32  0  0  0  0  0  0  0  0999 V2000
    5.7184   -0.0071    0.0728 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4543    0.2254    0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9879    1.3745    0.5948 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6706    1.6316    0.5717 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0903    2.7682    1.1036 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8293    0.7013   -0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3316   -0.4528   -0.5745 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6618   -0.6804   -0.5336 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4445   -1.3589   -1.1926 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0172   -1.2075   -1.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4144    0.0506   -0.5766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8836    0.3810   -0.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0739    1.6381    0.0242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7129   -0.6099    0.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6388   -1.8956   -0.3597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1669   -0.2109    0.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3325    1.0773    0.7189 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    0.8672   -0.0733 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3860    0.6660    0.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8973    2.8742    2.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0162   -1.5661   -0.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9063   -2.1847   -1.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3840   -2.0474   -0.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3785   -1.3558   -2.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2128    0.4433   -1.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0067    1.5661    1.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3734   -0.6405    1.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3225   -2.4447    0.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6477   -0.8948    0.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6844   -0.3664   -0.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6114    1.6586   -0.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 11 18  2  0
  8  2  1  0
 18  6  1  0
  1 19  1  0
  5 20  1  0
  8 21  1  0
  9 22  1  0
 10 23  1  0
 10 24  1  0
 12 25  1  0
 13 26  1  0
 14 27  1  0
 15 28  1  0
 16 29  1  0
 16 30  1  0
 17 31  1  0
M  END

Synonyms

Not Available

Chemical Formula

C₉H₁₃N₅O₄

Average Molecular Weight

255.2306

Monoisotopic Molecular Weight

255.096753929

IUPAC Name

2-amino-6-(1,2,3-trihydroxypropyl)-1,4,7,8-tetrahydropteridin-4-one

Traditional Name

2-amino-6-(1,2,3-trihydroxypropyl)-7,8-dihydro-1H-pteridin-4-one

CAS Registry Number

1218-98-0

SMILES

OCC(O)C(O)C1=NC2=C(NC1)NC(=N)N=C2O

InChI Identifier

InChI=1S/C9H13N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h4,6,15-17H,1-2H2,(H4,10,11,13,14,18)

InChI Key

YQIFAMYNGGOTFB-UHFFFAOYSA-N

Chemical Taxonomy

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	1.15 g/L	ALOGPS
logP	-1.6	ALOGPS
logP	-3.3	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	9.37	ChemAxon
pKa (Strongest Basic)	0.28	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	152.56 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	69.66 m³·mol⁻¹	ChemAxon
Polarizability	23.99 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-03dr-9220000000-602126fb02cae16969f6	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive	splash10-0aw9-3292200000-e6b52358cd355e939ab0	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_4_31) - 70eV, Positive	Not Available	2021-11-03	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_4_32) - 70eV, Positive	Not Available	2021-11-03	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_4_33) - 70eV, Positive	Not Available	2021-11-03	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_4_34) - 70eV, Positive	Not Available	2021-11-03	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 2V, positive	splash10-0a4i-0090000000-c40ef232ef8c10af6b4a	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 3V, positive	splash10-0a4i-0090000000-40779978322477cf298a	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 5V, positive	splash10-0a4i-0090000000-e49838b4e8d652d72bdf	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 7V, positive	splash10-0a4r-0390000000-b43231e2e78443a996d7	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 10V, positive	splash10-014i-0920000000-5f6d06fef1bff433cb74	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 12V, positive	splash10-014i-0900000000-1f59c6362ecd3bf94b79	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 16V, positive	splash10-014i-0900000000-5299b47c47609ee94a30	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 20V, positive	splash10-014i-1900000000-f31d91ebf5d2ad43354c	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 24V, positive	splash10-01ba-3900000000-4d3e2458159bb9f65ce6	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 28V, positive	splash10-00xs-6900000000-86a6eac4069432a18ae5	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 33V, positive	splash10-00r7-9600000000-971378f9c783f6d800ff	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 38V, positive	splash10-014l-9200000000-687b58605bb70fc727db	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 46V, positive	splash10-014i-9000000000-b01418dfcc77acb66b6e	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 17V, positive	splash10-014i-0900000000-5da76eb2e54c7dcf9422	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 17V, positive	splash10-014i-0900000000-df54ce2cbff970a469f4	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 17V, positive	splash10-004i-0900000000-d6756ef30d881fb25685	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 17V, positive	splash10-001l-0900000000-e8baecab87622e9340c6	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 17V, positive	splash10-0w29-0900000000-4952089b8c8b79285dea	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 17V, positive	splash10-0ab9-0690000000-1f127d1244a709e9919f	2020-07-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0090000000-e5dad4abb411efa4feb6	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01p9-1790000000-449cabdd2508eefabccc	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03dj-3900000000-b2abed21008ce5fb01bd	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udl-1390000000-1e1c831e7f68ac77caed	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-4950000000-948e3120b1a4f548982b	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9300000000-581b6b2fd47ffbefaa0c	2015-09-15	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Feces

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Proteins

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Related Health Condition	Evidence Type	Measured in Matrix	Data Source	Reference

Microbial Sources

Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
	Proteobacteria	5	Human	Unknown;
Fungi	Ascomycota	4	Human Feces	; Unknown
	Chlamydiae	3	Human
	Actinobacteria	5	Cattle ; Human
	Firmicutes	19	Human ; Human Feces
		1
Archaea	Euryarchaeota	3

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference	Details

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified									HMDB		details
Human Blood	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	31557052	details

External Links

Not Available

References

Synthesis Reference

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 7,8-Dihydroneopterin (MMDBc0029692)

MOL for #<Metabolite:0x000055b7691dad00>

3D MOL for #<Metabolite:0x000055b7691dad00>

3D SDF for #<Metabolite:0x000055b7691dad00>

3D-SDF for #<Metabolite:0x000055b7691dad00>

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3D PDB for #<Metabolite:0x000055b7691dad00>

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INCHI for #<Metabolite:0x000055b7691dad00>

Structure for #<Metabolite:0x000055b7691dad00>

3D Structure for #<Metabolite:0x000055b7691dad00>