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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 08:11:17 UTC

Update Date

2021-09-24 08:11:17 UTC

HMDB ID

HMDB0304228

Secondary Accession Numbers

None

Metabolite Identification

Common Name

6-hydroxymethyl-dihydropterin diphosphate

Description

6-hydroxymethyl-dihydropterin pyrophosphate is slightly soluble (in water) and an extremely strong acidic compound (based on its pKa). 6-hydroxymethyl-dihydropterin pyrophosphate can be found in a number of food items such as black huckleberry, chickpea, chinese chives, and annual wild rice, which makes 6-hydroxymethyl-dihydropterin pyrophosphate a potential biomarker for the consumption of these food products. 6-hydroxymethyl-dihydropterin pyrophosphate exists in E.coli (prokaryote) and yeast (eukaryote).

Structure

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

HMDB0304228
     RDKit          3D
6-hydroxymethyl-dihydropterin diphosphate
 30 31  0  0  0  0  0  0  0  0999 V2000
   -6.2622    0.6858    0.2200 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0555    0.2097    0.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7974   -0.8388    1.1121 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5521   -1.3155    1.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2541   -2.3768    1.9954 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.5618   -0.7213    0.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8435    0.3626   -0.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1129    0.8152   -0.4285 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8386    0.9930   -1.1485 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4842    0.5131   -1.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2593   -0.6344   -0.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1429   -1.1638   -0.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9390   -0.1305    0.3407 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5488   -0.5476    0.4962 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.7503   -1.8854    1.1660 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2542   -0.6555   -1.0428 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3516    0.6897    1.3218 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7380    1.1903    0.4976 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.5107    1.2471   -1.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0590    0.2172    0.8847 O   0  0  0  0  0  1  0  0  0  0  0  0
    6.0923    2.7589    1.0098 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.2135   -1.1477    0.4642 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0718    0.3057    0.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3356    1.6276   -1.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0511    1.8134   -1.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1591    0.2462   -2.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1194    1.3999   -0.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4542   -1.5463   -1.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2106   -1.9826    0.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6816   -0.1292   -1.6833 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
 13 14  1  0
 14 15  2  0
 14 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 18 21  1  0
 11 22  2  0
  8  2  1  0
 22  6  1  0
  1 23  1  0
  8 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 12 28  1  0
 12 29  1  0
 16 30  1  0
M  CHG  3   5  -1  20  -1  21  -1
M  END


  Mrv1652303082008122D          

 22 23  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
   -1.4289    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
    0.7145   -0.4125    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
    1.4289    0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.6993    0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.8743   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   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
   -4.2868    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  3  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  1  1  0  0  0  0
  9  5  1  0  0  0  0
 10  3  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 11  7  1  0  0  0  0
 12  6  2  0  0  0  0
 12  7  1  0  0  0  0
 13  6  1  0  0  0  0
 19  2  1  0  0  0  0
 21 14  1  0  0  0  0
 21 15  1  0  0  0  0
 21 16  2  0  0  0  0
 21 20  1  0  0  0  0
 22 17  1  0  0  0  0
 22 18  2  0  0  0  0
 22 19  1  0  0  0  0
 22 20  1  0  0  0  0
M  CHG  3  13  -1  14  -1  15  -1
M  END
> <DATABASE_ID>
HMDB0304228

> <DATABASE_NAME>
hmdb

> <SMILES>
OP(=O)(OCC1=NC2=C(NC1)NC(=N)N=C2[O-])OP([O-])([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H11N5O8P2/c8-7-11-5-4(6(13)12-7)10-3(1-9-5)2-19-22(17,18)20-21(14,15)16/h1-2H2,(H,17,18)(H2,14,15,16)(H4,8,9,11,12,13)/p-3

> <INCHI_KEY>
FCQGJGLSOWZZON-UHFFFAOYSA-K

> <FORMULA>
C7H8N5O8P2

> <MOLECULAR_WEIGHT>
352.1146

> <EXACT_MASS>
351.984810281

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
26.84289883691351

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
-3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-({[hydroxy(phosphonooxy)phosphoryl]oxy}methyl)-2-imino-1,2,7,8-tetrahydropteridin-4-olate

> <ALOGPS_LOGP>
-1.10

> <JCHEM_LOGP>
-2.5918276976685677

> <ALOGPS_LOGS>
-1.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.2122830819856536

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.071496087554301

> <JCHEM_PKA_STRONGEST_BASIC>
1.4806316627530092

> <JCHEM_POLAR_SURFACE_AREA>
214.63999999999996

> <JCHEM_REFRACTIVITY>
98.72409999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.96e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-({[hydroxy(phosphonooxy)phosphoryl]oxy}methyl)-2-imino-7,8-dihydro-1H-pteridin-4-olate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304228
     RDKit          3D
6-hydroxymethyl-dihydropterin diphosphate
 30 31  0  0  0  0  0  0  0  0999 V2000
   -6.2622    0.6858    0.2200 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0555    0.2097    0.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7974   -0.8388    1.1121 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5521   -1.3155    1.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2541   -2.3768    1.9954 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.5618   -0.7213    0.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8435    0.3626   -0.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1129    0.8152   -0.4285 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8386    0.9930   -1.1485 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4842    0.5131   -1.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2593   -0.6344   -0.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1429   -1.1638   -0.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9390   -0.1305    0.3407 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5488   -0.5476    0.4962 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.7503   -1.8854    1.1660 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2542   -0.6555   -1.0428 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3516    0.6897    1.3218 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7380    1.1903    0.4976 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.5107    1.2471   -1.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0590    0.2172    0.8847 O   0  0  0  0  0  1  0  0  0  0  0  0
    6.0923    2.7589    1.0098 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.2135   -1.1477    0.4642 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0718    0.3057    0.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3356    1.6276   -1.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0511    1.8134   -1.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1591    0.2462   -2.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1194    1.3999   -0.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4542   -1.5463   -1.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2106   -1.9826    0.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6816   -0.1292   -1.6833 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
 13 14  1  0
 14 15  2  0
 14 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 18 21  1  0
 11 22  2  0
  8  2  1  0
 22  6  1  0
  1 23  1  0
  8 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 12 28  1  0
 12 29  1  0
 16 30  1  0
M  CHG  3   5  -1  20  -1  21  -1
M  END

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  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667   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       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -2.310   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       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       5.335  -3.080   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0       0.000  -3.080   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0       4.001  -0.770   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O-1
HETATM   14  O   UNK     0      -9.336  -0.770   0.000  0.00  0.00           O-1
HETATM   15  O   UNK     0      -8.772   1.334   0.000  0.00  0.00           O-1
HETATM   16  O   UNK     0      -7.232  -1.334   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -4.565   1.334   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -6.105  -1.334   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -6.668   0.770   0.000  0.00  0.00           O+0
HETATM   21  P   UNK     0      -8.002   0.000   0.000  0.00  0.00           P+0
HETATM   22  P   UNK     0      -5.335   0.000   0.000  0.00  0.00           P+0
CONECT    1    3    9                                                       
CONECT    2    3   19                                                       
CONECT    3    1    2   10                                                  
CONECT    4    5    6   10                                                  
CONECT    5    4    9   11                                                  
CONECT    6    4   12   13                                                  
CONECT    7    8   11   12                                                  
CONECT    8    7                                                            
CONECT    9    1    5                                                       
CONECT   10    3    4                                                       
CONECT   11    5    7                                                       
CONECT   12    6    7                                                       
CONECT   13    6                                                            
CONECT   14   21                                                            
CONECT   15   21                                                            
CONECT   16   21                                                            
CONECT   17   22                                                            
CONECT   18   22                                                            
CONECT   19    2   22                                                       
CONECT   20   21   22                                                       
CONECT   21   14   15   16   20                                             
CONECT   22   17   18   19   20                                             
MASTER        0    0    0    0    0    0    0    0   22    0   46    0
END

COMPND    HMDB0304228
HETATM    1  N1  UNL     1      -6.262   0.686   0.220  1.00  0.00           N  
HETATM    2  C1  UNL     1      -5.055   0.210   0.310  1.00  0.00           C  
HETATM    3  N2  UNL     1      -4.797  -0.839   1.112  1.00  0.00           N  
HETATM    4  C2  UNL     1      -3.552  -1.316   1.193  1.00  0.00           C  
HETATM    5  O1  UNL     1      -3.254  -2.377   1.995  1.00  0.00           O1-
HETATM    6  C3  UNL     1      -2.562  -0.721   0.452  1.00  0.00           C  
HETATM    7  C4  UNL     1      -2.843   0.363  -0.374  1.00  0.00           C  
HETATM    8  N3  UNL     1      -4.113   0.815  -0.429  1.00  0.00           N  
HETATM    9  N4  UNL     1      -1.839   0.993  -1.148  1.00  0.00           N  
HETATM   10  C5  UNL     1      -0.484   0.513  -1.094  1.00  0.00           C  
HETATM   11  C6  UNL     1      -0.259  -0.634  -0.201  1.00  0.00           C  
HETATM   12  C7  UNL     1       1.143  -1.164  -0.117  1.00  0.00           C  
HETATM   13  O2  UNL     1       1.939  -0.131   0.341  1.00  0.00           O  
HETATM   14  P1  UNL     1       3.549  -0.548   0.496  1.00  0.00           P  
HETATM   15  O3  UNL     1       3.750  -1.885   1.166  1.00  0.00           O  
HETATM   16  O4  UNL     1       4.254  -0.655  -1.043  1.00  0.00           O  
HETATM   17  O5  UNL     1       4.352   0.690   1.322  1.00  0.00           O  
HETATM   18  P2  UNL     1       5.738   1.190   0.498  1.00  0.00           P  
HETATM   19  O6  UNL     1       5.511   1.247  -1.000  1.00  0.00           O  
HETATM   20  O7  UNL     1       7.059   0.217   0.885  1.00  0.00           O1-
HETATM   21  O8  UNL     1       6.092   2.759   1.010  1.00  0.00           O1-
HETATM   22  N5  UNL     1      -1.213  -1.148   0.464  1.00  0.00           N  
HETATM   23  H1  UNL     1      -7.072   0.306   0.738  1.00  0.00           H  
HETATM   24  H2  UNL     1      -4.336   1.628  -1.044  1.00  0.00           H  
HETATM   25  H3  UNL     1      -2.051   1.813  -1.773  1.00  0.00           H  
HETATM   26  H4  UNL     1      -0.159   0.246  -2.140  1.00  0.00           H  
HETATM   27  H5  UNL     1       0.119   1.400  -0.734  1.00  0.00           H  
HETATM   28  H6  UNL     1       1.454  -1.546  -1.101  1.00  0.00           H  
HETATM   29  H7  UNL     1       1.211  -1.983   0.629  1.00  0.00           H  
HETATM   30  H8  UNL     1       3.682  -0.129  -1.683  1.00  0.00           H  
CONECT    1    2    2   23
CONECT    2    3    8
CONECT    3    4    4
CONECT    4    5    6
CONECT    6    7    7   22
CONECT    7    8    9
CONECT    8   24
CONECT    9   10   25
CONECT   10   11   26   27
CONECT   11   12   22   22
CONECT   12   13   28   29
CONECT   13   14
CONECT   14   15   15   16   17
CONECT   16   30
CONECT   17   18
CONECT   18   19   19   20   21
END

HMDB0304228
     RDKit          3D
6-hydroxymethyl-dihydropterin diphosphate
 30 31  0  0  0  0  0  0  0  0999 V2000
   -6.2622    0.6858    0.2200 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0555    0.2097    0.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7974   -0.8388    1.1121 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5521   -1.3155    1.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2541   -2.3768    1.9954 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.5618   -0.7213    0.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8435    0.3626   -0.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1129    0.8152   -0.4285 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8386    0.9930   -1.1485 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4842    0.5131   -1.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2593   -0.6344   -0.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1429   -1.1638   -0.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9390   -0.1305    0.3407 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5488   -0.5476    0.4962 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.7503   -1.8854    1.1660 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2542   -0.6555   -1.0428 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3516    0.6897    1.3218 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7380    1.1903    0.4976 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.5107    1.2471   -1.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0590    0.2172    0.8847 O   0  0  0  0  0  1  0  0  0  0  0  0
    6.0923    2.7589    1.0098 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.2135   -1.1477    0.4642 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0718    0.3057    0.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3356    1.6276   -1.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0511    1.8134   -1.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1591    0.2462   -2.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1194    1.3999   -0.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4542   -1.5463   -1.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2106   -1.9826    0.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6816   -0.1292   -1.6833 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
 13 14  1  0
 14 15  2  0
 14 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 18 21  1  0
 11 22  2  0
  8  2  1  0
 22  6  1  0
  1 23  1  0
  8 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 12 28  1  0
 12 29  1  0
 16 30  1  0
M  CHG  3   5  -1  20  -1  21  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2-Amino-4-hydroxy-7,8-dihydropteridin-6-yl)methyl diphosphate trianion	ChEBI
(2-Amino-4-hydroxy-7,8-dihydropteridin-6-yl)methyl diphosphoric acid trianion	Generator
(2-Amino-4-hydroxy-7,8-dihydropteridin-6-yl)methyl diphosphoric acid	Generator
6-Hydroxymethyl-dihydropterin diphosphoric acid	Generator

Chemical Formula

C₇H₈N₅O₈P₂

Average Molecular Weight

352.1146

Monoisotopic Molecular Weight

351.984810281

IUPAC Name

6-({[hydroxy(phosphonooxy)phosphoryl]oxy}methyl)-2-imino-1,2,7,8-tetrahydropteridin-4-olate

Traditional Name

6-({[hydroxy(phosphonooxy)phosphoryl]oxy}methyl)-2-imino-7,8-dihydro-1H-pteridin-4-olate

CAS Registry Number

Not Available

SMILES

OP(=O)(OCC1=NC2=C(NC1)NC(=N)N=C2[O-])OP([O-])([O-])=O

InChI Identifier

InChI=1S/C7H11N5O8P2/c8-7-11-5-4(6(13)12-7)10-3(1-9-5)2-19-22(17,18)20-21(14,15)16/h1-2H2,(H,17,18)(H2,14,15,16)(H4,8,9,11,12,13)/p-3

InChI Key

FCQGJGLSOWZZON-UHFFFAOYSA-K

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pterins and derivatives. These are polycyclic aromatic compounds containing a pterin moiety, which consist of a pteridine ring bearing a ketone and an amine group to form 2-aminopteridin-4(3H)-one.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pteridines and derivatives

Sub Class

Pterins and derivatives

Direct Parent

Pterins and derivatives

Alternative Parents

Substituents

Pterin
Organic pyrophosphate
Aminopyrimidine
Pyrimidone
Secondary aliphatic/aromatic amine
Organic phosphoric acid derivative
Alkyl phosphate
Phosphoric acid ester
Pyrimidine
Heteroaromatic compound
Vinylogous amide
Ketimine
Azacycle
Secondary amine
Organic oxygen compound
Primary amine
Organic oxide
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organopnictogen compound
Imine
Hydrocarbon derivative
Amine
Organic anion
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

organophosphate oxoanion (CHEBI:57602 )
a small molecule (DIHYDROPTERIN-CH2OH-PP )

Ontology

Not Available

Herbs and Spices (FooDB: FOOD00866)

Nut

Almond (FooDB: FOOD00148)
Brazil nut (FooDB: FOOD00024)
Cashew nut (FooDB: FOOD00011)
Chestnut (FooDB: FOOD00045)
Hazelnut (FooDB: FOOD00376)
Peanut (FooDB: FOOD00016)
Pecan nut (FooDB: FOOD00044)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Walnut (FooDB: FOOD00608)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hickory nut (FooDB: FOOD00377)
Macadamia nut (FooDB: FOOD00525)
Mixed nuts (FooDB: FOOD00771)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Japanese chestnut (FooDB: FOOD00385)
Common hazelnut (FooDB: FOOD00062)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Nuts (FooDB: FOOD00869)

Fruit

Pome

Drupe

Apricot (FooDB: FOOD00144)
Prunus (Cherry, Plum) (FooDB: FOOD00143)
Nectarine (FooDB: FOOD00229)
Peach (FooDB: FOOD00149)
European plum (FooDB: FOOD00147)
Sour cherry (FooDB: FOOD00146)
Sweet cherry (FooDB: FOOD00145)
Common chokecherry (FooDB: FOOD00562)
Peach (var.) (FooDB: FOOD00230)

Tropical fruit

Berry

Bilberry (FooDB: FOOD00193)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Elderberry (FooDB: FOOD00358)
Gooseberry (FooDB: FOOD00157)
Grape (FooDB: FOOD00369)
Lingonberry (FooDB: FOOD00194)
Loganberry (FooDB: FOOD00400)
Strawberry (FooDB: FOOD00083)
Boysenberry (FooDB: FOOD00542)
American cranberry (FooDB: FOOD00192)
Common grape (FooDB: FOOD00204)
Strawberry guava (FooDB: FOOD00482)
Black mulberry (FooDB: FOOD00117)
Red raspberry (FooDB: FOOD00162)
Muscadine grape (FooDB: FOOD00203)
Salmonberry (FooDB: FOOD00456)
Alaska blueberry (FooDB: FOOD00380)
Sea-buckthornberry (FooDB: FOOD00087)
Black elderberry (FooDB: FOOD00166)
Black crowberry (FooDB: FOOD00075)
Black huckleberry (FooDB: FOOD00084)
Mulberry (FooDB: FOOD00116)
Black chokeberry (FooDB: FOOD00136)
Cloudberry (FooDB: FOOD00161)
Black raspberry (FooDB: FOOD00163)
Rowanberry (FooDB: FOOD00176)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Ohelo berry (FooDB: FOOD00419)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)

Other fruit

Date (FooDB: FOOD00135)
Fig (FooDB: FOOD00081)
Jujube (FooDB: FOOD00388)

Citrus

Grapefruit (FooDB: FOOD00256)
Lemon (FooDB: FOOD00054)
Lime (FooDB: FOOD00053)
Sweet orange (FooDB: FOOD00057)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Persian lime (FooDB: FOOD00543)
Pummelo (FooDB: FOOD00055)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Citrus (FooDB: FOOD00859)

Fruits (FooDB: FOOD00871)

Vegetable

Shoot vegetable

Fruit vegetable

Eggplant (FooDB: FOOD00174)
Avocado (FooDB: FOOD00130)
Groundcherry (FooDB: FOOD00371)
Olive (FooDB: FOOD00121)
Pepper (FooDB: FOOD00040)
Garden tomato (FooDB: FOOD00171)
Mexican groundcherry (FooDB: FOOD00491)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Garden tomato (var.) (FooDB: FOOD00173)
Cherry tomato (FooDB: FOOD00172)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Pepper (C. frutescens) (FooDB: FOOD00428)
Pepper (C. pubescens) (FooDB: FOOD00849)
Orange bell pepper (FooDB: FOOD00879)

Root vegetable

Cabbage

Leaf vegetable

Lettuce (FooDB: FOOD00095)
Swiss chard (FooDB: FOOD00237)
Garden cress (FooDB: FOOD00099)
Endive (FooDB: FOOD00048)
Spinach (FooDB: FOOD00178)
Common beet (FooDB: FOOD00025)
Garland chrysanthemum (FooDB: FOOD00333)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
New Zealand spinach (FooDB: FOOD00415)
Swamp cabbage (FooDB: FOOD00091)
Rocket salad (ssp.) (FooDB: FOOD00077)
Yautia (FooDB: FOOD00510)
Romaine lettuce (FooDB: FOOD00888)
Rocket salad (FooDB: FOOD00244)
Chicory leaves (FooDB: FOOD00250)
Corn salad (FooDB: FOOD00340)
Malabar spinach (FooDB: FOOD00404)
Ostrich fern (FooDB: FOOD00556)
Green vegetables (FooDB: FOOD00872)

Mushroom

Tuber

Onion-family vegetable

Leek (FooDB: FOOD00007)
Allium (FooDB: FOOD00005)
Wild leek (FooDB: FOOD00396)
Shallot (FooDB: FOOD00243)
Garden onion (FooDB: FOOD00006)
Garden onion (var.) (FooDB: FOOD00226)
Onion-family vegetables (FooDB: FOOD00855)
Green onion (FooDB: FOOD00963)
Red onion (FooDB: FOOD00962)

Other vegetable

Okra (FooDB: FOOD00420)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Tree fern (FooDB: FOOD00797)
Chinese water chestnut (FooDB: FOOD00332)
Nopal (FooDB: FOOD00416)
Carob (FooDB: FOOD00321)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Giant butterbur (FooDB: FOOD00314)
Sesbania flower (FooDB: FOOD00469)

Stalk vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Cereal and cereal product

Other bread

Other bread (FooDB: FOOD00269)

Cereal

Cereal product

Dough

Sourdough (FooDB: FOOD00275)

Cereals and cereal products (FooDB: FOOD00858)

Pulse

Bean

Lentil

Lentils (FooDB: FOOD00098)

Pea

Other pulse

White lupine (FooDB: FOOD00403)
Lupine (FooDB: FOOD00104)

Pulses (FooDB: FOOD00867)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Other soy product (FooDB: FOOD00271)

Abalone (FooDB: FOOD00279)
Conch (FooDB: FOOD00611)

Gourd

Chayote (FooDB: FOOD00325)
Cucumber (FooDB: FOOD00065)
Muskmelon (FooDB: FOOD00064)
Cucurbita (FooDB: FOOD00066)
Watermelon (FooDB: FOOD00052)
Bitter gourd (FooDB: FOOD00115)
Calabash (FooDB: FOOD00318)
Towel gourd (FooDB: FOOD00492)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Wax gourd (FooDB: FOOD00499)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)

Tea

Herbal tea

Greenthread tea (FooDB: FOOD00820)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-1.1	ALOGPS
logP	-2.6	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	2.07	ChemAxon
pKa (Strongest Basic)	1.48	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	214.64 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	98.72 m³·mol⁻¹	ChemAxon
Polarizability	26.84 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	170.796	32859911
AllCCS	[M+H-H2O]+	167.773	32859911
AllCCS	[M+Na]+	174.39	32859911
AllCCS	[M+NH4]+	173.589	32859911
AllCCS	[M-H]-	160.678	32859911
AllCCS	[M+Na-2H]-	160.013	32859911
AllCCS	[M+HCOO]-	159.399	32859911
DeepCCS	[M+H]+	162.579	30932474
DeepCCS	[M-H]-	160.221	30932474
DeepCCS	[M-2H]-	193.253	30932474
DeepCCS	[M+Na]+	169.756	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
6-hydroxymethyl-dihydropterin diphosphate,1TMS,isomer #1	C[Si](C)(C)OP(=O)(OCC1=NC2=C(NC1)[NH]C(=N)N=C2[O-])OP(=O)([O-])[O-]	2824.1	Semi standard non polar	33892256
6-hydroxymethyl-dihydropterin diphosphate,1TMS,isomer #1	C[Si](C)(C)OP(=O)(OCC1=NC2=C(NC1)[NH]C(=N)N=C2[O-])OP(=O)([O-])[O-]	2632.0	Standard non polar	33892256
6-hydroxymethyl-dihydropterin diphosphate,1TMS,isomer #1	C[Si](C)(C)OP(=O)(OCC1=NC2=C(NC1)[NH]C(=N)N=C2[O-])OP(=O)([O-])[O-]	4772.7	Standard polar	33892256
6-hydroxymethyl-dihydropterin diphosphate,1TMS,isomer #2	C[Si](C)(C)N1CC(COP(=O)(O)OP(=O)([O-])[O-])=NC2=C1[NH]C(=N)N=C2[O-]	2726.6	Semi standard non polar	33892256
6-hydroxymethyl-dihydropterin diphosphate,1TMS,isomer #2	C[Si](C)(C)N1CC(COP(=O)(O)OP(=O)([O-])[O-])=NC2=C1[NH]C(=N)N=C2[O-]	2650.8	Standard non polar	33892256
6-hydroxymethyl-dihydropterin diphosphate,1TMS,isomer #2	C[Si](C)(C)N1CC(COP(=O)(O)OP(=O)([O-])[O-])=NC2=C1[NH]C(=N)N=C2[O-]	4780.1	Standard polar	33892256
6-hydroxymethyl-dihydropterin diphosphate,1TMS,isomer #3	C[Si](C)(C)N1C2=C(N=C(COP(=O)(O)OP(=O)([O-])[O-])CN2)C([O-])=NC1=N	2827.9	Semi standard non polar	33892256
6-hydroxymethyl-dihydropterin diphosphate,1TMS,isomer #3	C[Si](C)(C)N1C2=C(N=C(COP(=O)(O)OP(=O)([O-])[O-])CN2)C([O-])=NC1=N	2688.4	Standard non polar	33892256
6-hydroxymethyl-dihydropterin diphosphate,1TMS,isomer #3	C[Si](C)(C)N1C2=C(N=C(COP(=O)(O)OP(=O)([O-])[O-])CN2)C([O-])=NC1=N	5032.2	Standard polar	33892256
6-hydroxymethyl-dihydropterin diphosphate,1TMS,isomer #4	C[Si](C)(C)N=C1N=C([O-])C2=C(NCC(COP(=O)(O)OP(=O)([O-])[O-])=N2)[NH]1	2757.7	Semi standard non polar	33892256
6-hydroxymethyl-dihydropterin diphosphate,1TMS,isomer #4	C[Si](C)(C)N=C1N=C([O-])C2=C(NCC(COP(=O)(O)OP(=O)([O-])[O-])=N2)[NH]1	2708.5	Standard non polar	33892256
6-hydroxymethyl-dihydropterin diphosphate,1TMS,isomer #4	C[Si](C)(C)N=C1N=C([O-])C2=C(NCC(COP(=O)(O)OP(=O)([O-])[O-])=N2)[NH]1	5067.3	Standard polar	33892256
6-hydroxymethyl-dihydropterin diphosphate,2TMS,isomer #1	C[Si](C)(C)N=C1N=C([O-])C2=C(NCC(COP(=O)(O[Si](C)(C)C)OP(=O)([O-])[O-])=N2)[NH]1	2729.0	Semi standard non polar	33892256
6-hydroxymethyl-dihydropterin diphosphate,2TMS,isomer #1	C[Si](C)(C)N=C1N=C([O-])C2=C(NCC(COP(=O)(O[Si](C)(C)C)OP(=O)([O-])[O-])=N2)[NH]1	2793.9	Standard non polar	33892256
6-hydroxymethyl-dihydropterin diphosphate,2TMS,isomer #1	C[Si](C)(C)N=C1N=C([O-])C2=C(NCC(COP(=O)(O[Si](C)(C)C)OP(=O)([O-])[O-])=N2)[NH]1	4592.5	Standard polar	33892256
6-hydroxymethyl-dihydropterin diphosphate,2TMS,isomer #2	C[Si](C)(C)OP(=O)(OCC1=NC2=C(NC1)N([Si](C)(C)C)C(=N)N=C2[O-])OP(=O)([O-])[O-]	2822.7	Semi standard non polar	33892256
6-hydroxymethyl-dihydropterin diphosphate,2TMS,isomer #2	C[Si](C)(C)OP(=O)(OCC1=NC2=C(NC1)N([Si](C)(C)C)C(=N)N=C2[O-])OP(=O)([O-])[O-]	2764.7	Standard non polar	33892256
6-hydroxymethyl-dihydropterin diphosphate,2TMS,isomer #2	C[Si](C)(C)OP(=O)(OCC1=NC2=C(NC1)N([Si](C)(C)C)C(=N)N=C2[O-])OP(=O)([O-])[O-]	4469.1	Standard polar	33892256
6-hydroxymethyl-dihydropterin diphosphate,2TMS,isomer #3	C[Si](C)(C)OP(=O)(OCC1=NC2=C([NH]C(=N)N=C2[O-])N([Si](C)(C)C)C1)OP(=O)([O-])[O-]	2710.8	Semi standard non polar	33892256
6-hydroxymethyl-dihydropterin diphosphate,2TMS,isomer #3	C[Si](C)(C)OP(=O)(OCC1=NC2=C([NH]C(=N)N=C2[O-])N([Si](C)(C)C)C1)OP(=O)([O-])[O-]	2729.3	Standard non polar	33892256
6-hydroxymethyl-dihydropterin diphosphate,2TMS,isomer #3	C[Si](C)(C)OP(=O)(OCC1=NC2=C([NH]C(=N)N=C2[O-])N([Si](C)(C)C)C1)OP(=O)([O-])[O-]	4335.5	Standard polar	33892256
6-hydroxymethyl-dihydropterin diphosphate,2TMS,isomer #4	C[Si](C)(C)N=C1N=C([O-])C2=C([NH]1)N([Si](C)(C)C)CC(COP(=O)(O)OP(=O)([O-])[O-])=N2	2640.6	Semi standard non polar	33892256
6-hydroxymethyl-dihydropterin diphosphate,2TMS,isomer #4	C[Si](C)(C)N=C1N=C([O-])C2=C([NH]1)N([Si](C)(C)C)CC(COP(=O)(O)OP(=O)([O-])[O-])=N2	2820.0	Standard non polar	33892256
6-hydroxymethyl-dihydropterin diphosphate,2TMS,isomer #4	C[Si](C)(C)N=C1N=C([O-])C2=C([NH]1)N([Si](C)(C)C)CC(COP(=O)(O)OP(=O)([O-])[O-])=N2	4567.1	Standard polar	33892256
6-hydroxymethyl-dihydropterin diphosphate,2TMS,isomer #5	C[Si](C)(C)N1CC(COP(=O)(O)OP(=O)([O-])[O-])=NC2=C1N([Si](C)(C)C)C(=N)N=C2[O-]	2707.7	Semi standard non polar	33892256
6-hydroxymethyl-dihydropterin diphosphate,2TMS,isomer #5	C[Si](C)(C)N1CC(COP(=O)(O)OP(=O)([O-])[O-])=NC2=C1N([Si](C)(C)C)C(=N)N=C2[O-]	2834.5	Standard non polar	33892256
6-hydroxymethyl-dihydropterin diphosphate,2TMS,isomer #5	C[Si](C)(C)N1CC(COP(=O)(O)OP(=O)([O-])[O-])=NC2=C1N([Si](C)(C)C)C(=N)N=C2[O-]	4482.9	Standard polar	33892256
6-hydroxymethyl-dihydropterin diphosphate,2TMS,isomer #6	C[Si](C)(C)N=C1N=C([O-])C2=C(NCC(COP(=O)(O)OP(=O)([O-])[O-])=N2)N1[Si](C)(C)C	2787.3	Semi standard non polar	33892256
6-hydroxymethyl-dihydropterin diphosphate,2TMS,isomer #6	C[Si](C)(C)N=C1N=C([O-])C2=C(NCC(COP(=O)(O)OP(=O)([O-])[O-])=N2)N1[Si](C)(C)C	2764.0	Standard non polar	33892256
6-hydroxymethyl-dihydropterin diphosphate,2TMS,isomer #6	C[Si](C)(C)N=C1N=C([O-])C2=C(NCC(COP(=O)(O)OP(=O)([O-])[O-])=N2)N1[Si](C)(C)C	4710.3	Standard polar	33892256
6-hydroxymethyl-dihydropterin diphosphate,3TMS,isomer #1	C[Si](C)(C)N=C1N=C([O-])C2=C(NCC(COP(=O)(O[Si](C)(C)C)OP(=O)([O-])[O-])=N2)N1[Si](C)(C)C	2759.2	Semi standard non polar	33892256
6-hydroxymethyl-dihydropterin diphosphate,3TMS,isomer #1	C[Si](C)(C)N=C1N=C([O-])C2=C(NCC(COP(=O)(O[Si](C)(C)C)OP(=O)([O-])[O-])=N2)N1[Si](C)(C)C	2816.5	Standard non polar	33892256
6-hydroxymethyl-dihydropterin diphosphate,3TMS,isomer #1	C[Si](C)(C)N=C1N=C([O-])C2=C(NCC(COP(=O)(O[Si](C)(C)C)OP(=O)([O-])[O-])=N2)N1[Si](C)(C)C	4290.6	Standard polar	33892256
6-hydroxymethyl-dihydropterin diphosphate,3TMS,isomer #2	C[Si](C)(C)N=C1N=C([O-])C2=C([NH]1)N([Si](C)(C)C)CC(COP(=O)(O[Si](C)(C)C)OP(=O)([O-])[O-])=N2	2639.3	Semi standard non polar	33892256
6-hydroxymethyl-dihydropterin diphosphate,3TMS,isomer #2	C[Si](C)(C)N=C1N=C([O-])C2=C([NH]1)N([Si](C)(C)C)CC(COP(=O)(O[Si](C)(C)C)OP(=O)([O-])[O-])=N2	2875.9	Standard non polar	33892256
6-hydroxymethyl-dihydropterin diphosphate,3TMS,isomer #2	C[Si](C)(C)N=C1N=C([O-])C2=C([NH]1)N([Si](C)(C)C)CC(COP(=O)(O[Si](C)(C)C)OP(=O)([O-])[O-])=N2	4208.1	Standard polar	33892256
6-hydroxymethyl-dihydropterin diphosphate,3TMS,isomer #3	C[Si](C)(C)OP(=O)(OCC1=NC2=C(N([Si](C)(C)C)C1)N([Si](C)(C)C)C(=N)N=C2[O-])OP(=O)([O-])[O-]	2714.8	Semi standard non polar	33892256
6-hydroxymethyl-dihydropterin diphosphate,3TMS,isomer #3	C[Si](C)(C)OP(=O)(OCC1=NC2=C(N([Si](C)(C)C)C1)N([Si](C)(C)C)C(=N)N=C2[O-])OP(=O)([O-])[O-]	2887.2	Standard non polar	33892256
6-hydroxymethyl-dihydropterin diphosphate,3TMS,isomer #3	C[Si](C)(C)OP(=O)(OCC1=NC2=C(N([Si](C)(C)C)C1)N([Si](C)(C)C)C(=N)N=C2[O-])OP(=O)([O-])[O-]	4072.2	Standard polar	33892256
6-hydroxymethyl-dihydropterin diphosphate,3TMS,isomer #4	C[Si](C)(C)N=C1N=C([O-])C2=C(N([Si](C)(C)C)CC(COP(=O)(O)OP(=O)([O-])[O-])=N2)N1[Si](C)(C)C	2689.8	Semi standard non polar	33892256
6-hydroxymethyl-dihydropterin diphosphate,3TMS,isomer #4	C[Si](C)(C)N=C1N=C([O-])C2=C(N([Si](C)(C)C)CC(COP(=O)(O)OP(=O)([O-])[O-])=N2)N1[Si](C)(C)C	2871.7	Standard non polar	33892256
6-hydroxymethyl-dihydropterin diphosphate,3TMS,isomer #4	C[Si](C)(C)N=C1N=C([O-])C2=C(N([Si](C)(C)C)CC(COP(=O)(O)OP(=O)([O-])[O-])=N2)N1[Si](C)(C)C	4232.4	Standard polar	33892256
6-hydroxymethyl-dihydropterin diphosphate,4TMS,isomer #1	C[Si](C)(C)N=C1N=C([O-])C2=C(N([Si](C)(C)C)CC(COP(=O)(O[Si](C)(C)C)OP(=O)([O-])[O-])=N2)N1[Si](C)(C)C	2720.6	Semi standard non polar	33892256
6-hydroxymethyl-dihydropterin diphosphate,4TMS,isomer #1	C[Si](C)(C)N=C1N=C([O-])C2=C(N([Si](C)(C)C)CC(COP(=O)(O[Si](C)(C)C)OP(=O)([O-])[O-])=N2)N1[Si](C)(C)C	2932.2	Standard non polar	33892256
6-hydroxymethyl-dihydropterin diphosphate,4TMS,isomer #1	C[Si](C)(C)N=C1N=C([O-])C2=C(N([Si](C)(C)C)CC(COP(=O)(O[Si](C)(C)C)OP(=O)([O-])[O-])=N2)N1[Si](C)(C)C	3881.3	Standard polar	33892256
6-hydroxymethyl-dihydropterin diphosphate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(OCC1=NC2=C(NC1)[NH]C(=N)N=C2[O-])OP(=O)([O-])[O-]	3042.8	Semi standard non polar	33892256
6-hydroxymethyl-dihydropterin diphosphate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(OCC1=NC2=C(NC1)[NH]C(=N)N=C2[O-])OP(=O)([O-])[O-]	2835.7	Standard non polar	33892256
6-hydroxymethyl-dihydropterin diphosphate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(OCC1=NC2=C(NC1)[NH]C(=N)N=C2[O-])OP(=O)([O-])[O-]	4847.2	Standard polar	33892256
6-hydroxymethyl-dihydropterin diphosphate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1CC(COP(=O)(O)OP(=O)([O-])[O-])=NC2=C1[NH]C(=N)N=C2[O-]	3002.7	Semi standard non polar	33892256
6-hydroxymethyl-dihydropterin diphosphate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1CC(COP(=O)(O)OP(=O)([O-])[O-])=NC2=C1[NH]C(=N)N=C2[O-]	2844.6	Standard non polar	33892256
6-hydroxymethyl-dihydropterin diphosphate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1CC(COP(=O)(O)OP(=O)([O-])[O-])=NC2=C1[NH]C(=N)N=C2[O-]	4798.0	Standard polar	33892256
6-hydroxymethyl-dihydropterin diphosphate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C2=C(N=C(COP(=O)(O)OP(=O)([O-])[O-])CN2)C([O-])=NC1=N	3061.9	Semi standard non polar	33892256
6-hydroxymethyl-dihydropterin diphosphate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C2=C(N=C(COP(=O)(O)OP(=O)([O-])[O-])CN2)C([O-])=NC1=N	2871.8	Standard non polar	33892256
6-hydroxymethyl-dihydropterin diphosphate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C2=C(N=C(COP(=O)(O)OP(=O)([O-])[O-])CN2)C([O-])=NC1=N	4876.4	Standard polar	33892256
6-hydroxymethyl-dihydropterin diphosphate,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C1N=C([O-])C2=C(NCC(COP(=O)(O)OP(=O)([O-])[O-])=N2)[NH]1	2991.1	Semi standard non polar	33892256
6-hydroxymethyl-dihydropterin diphosphate,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C1N=C([O-])C2=C(NCC(COP(=O)(O)OP(=O)([O-])[O-])=N2)[NH]1	2909.5	Standard non polar	33892256
6-hydroxymethyl-dihydropterin diphosphate,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C1N=C([O-])C2=C(NCC(COP(=O)(O)OP(=O)([O-])[O-])=N2)[NH]1	5012.0	Standard polar	33892256
6-hydroxymethyl-dihydropterin diphosphate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C1N=C([O-])C2=C(NCC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)([O-])[O-])=N2)[NH]1	3121.5	Semi standard non polar	33892256
6-hydroxymethyl-dihydropterin diphosphate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C1N=C([O-])C2=C(NCC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)([O-])[O-])=N2)[NH]1	3172.0	Standard non polar	33892256
6-hydroxymethyl-dihydropterin diphosphate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C1N=C([O-])C2=C(NCC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)([O-])[O-])=N2)[NH]1	4657.7	Standard polar	33892256
6-hydroxymethyl-dihydropterin diphosphate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OP(=O)(OCC1=NC2=C(NC1)N([Si](C)(C)C(C)(C)C)C(=N)N=C2[O-])OP(=O)([O-])[O-]	3246.5	Semi standard non polar	33892256
6-hydroxymethyl-dihydropterin diphosphate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OP(=O)(OCC1=NC2=C(NC1)N([Si](C)(C)C(C)(C)C)C(=N)N=C2[O-])OP(=O)([O-])[O-]	3098.9	Standard non polar	33892256
6-hydroxymethyl-dihydropterin diphosphate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OP(=O)(OCC1=NC2=C(NC1)N([Si](C)(C)C(C)(C)C)C(=N)N=C2[O-])OP(=O)([O-])[O-]	4443.7	Standard polar	33892256
6-hydroxymethyl-dihydropterin diphosphate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(OCC1=NC2=C([NH]C(=N)N=C2[O-])N([Si](C)(C)C(C)(C)C)C1)OP(=O)([O-])[O-]	3126.8	Semi standard non polar	33892256
6-hydroxymethyl-dihydropterin diphosphate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(OCC1=NC2=C([NH]C(=N)N=C2[O-])N([Si](C)(C)C(C)(C)C)C1)OP(=O)([O-])[O-]	3107.7	Standard non polar	33892256
6-hydroxymethyl-dihydropterin diphosphate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(OCC1=NC2=C([NH]C(=N)N=C2[O-])N([Si](C)(C)C(C)(C)C)C1)OP(=O)([O-])[O-]	4450.1	Standard polar	33892256
6-hydroxymethyl-dihydropterin diphosphate,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C1N=C([O-])C2=C([NH]1)N([Si](C)(C)C(C)(C)C)CC(COP(=O)(O)OP(=O)([O-])[O-])=N2	3039.8	Semi standard non polar	33892256
6-hydroxymethyl-dihydropterin diphosphate,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C1N=C([O-])C2=C([NH]1)N([Si](C)(C)C(C)(C)C)CC(COP(=O)(O)OP(=O)([O-])[O-])=N2	3188.7	Standard non polar	33892256
6-hydroxymethyl-dihydropterin diphosphate,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C1N=C([O-])C2=C([NH]1)N([Si](C)(C)C(C)(C)C)CC(COP(=O)(O)OP(=O)([O-])[O-])=N2	4596.3	Standard polar	33892256
6-hydroxymethyl-dihydropterin diphosphate,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N1CC(COP(=O)(O)OP(=O)([O-])[O-])=NC2=C1N([Si](C)(C)C(C)(C)C)C(=N)N=C2[O-]	3168.8	Semi standard non polar	33892256
6-hydroxymethyl-dihydropterin diphosphate,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N1CC(COP(=O)(O)OP(=O)([O-])[O-])=NC2=C1N([Si](C)(C)C(C)(C)C)C(=N)N=C2[O-]	3175.0	Standard non polar	33892256
6-hydroxymethyl-dihydropterin diphosphate,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N1CC(COP(=O)(O)OP(=O)([O-])[O-])=NC2=C1N([Si](C)(C)C(C)(C)C)C(=N)N=C2[O-]	4447.9	Standard polar	33892256
6-hydroxymethyl-dihydropterin diphosphate,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N=C1N=C([O-])C2=C(NCC(COP(=O)(O)OP(=O)([O-])[O-])=N2)N1[Si](C)(C)C(C)(C)C	3170.4	Semi standard non polar	33892256
6-hydroxymethyl-dihydropterin diphosphate,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N=C1N=C([O-])C2=C(NCC(COP(=O)(O)OP(=O)([O-])[O-])=N2)N1[Si](C)(C)C(C)(C)C	3101.2	Standard non polar	33892256
6-hydroxymethyl-dihydropterin diphosphate,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N=C1N=C([O-])C2=C(NCC(COP(=O)(O)OP(=O)([O-])[O-])=N2)N1[Si](C)(C)C(C)(C)C	4599.8	Standard polar	33892256
6-hydroxymethyl-dihydropterin diphosphate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C1N=C([O-])C2=C(NCC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)([O-])[O-])=N2)N1[Si](C)(C)C(C)(C)C	3349.6	Semi standard non polar	33892256
6-hydroxymethyl-dihydropterin diphosphate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C1N=C([O-])C2=C(NCC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)([O-])[O-])=N2)N1[Si](C)(C)C(C)(C)C	3284.8	Standard non polar	33892256
6-hydroxymethyl-dihydropterin diphosphate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C1N=C([O-])C2=C(NCC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)([O-])[O-])=N2)N1[Si](C)(C)C(C)(C)C	4319.8	Standard polar	33892256
6-hydroxymethyl-dihydropterin diphosphate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C1N=C([O-])C2=C([NH]1)N([Si](C)(C)C(C)(C)C)CC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)([O-])[O-])=N2	3218.0	Semi standard non polar	33892256
6-hydroxymethyl-dihydropterin diphosphate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C1N=C([O-])C2=C([NH]1)N([Si](C)(C)C(C)(C)C)CC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)([O-])[O-])=N2	3398.5	Standard non polar	33892256
6-hydroxymethyl-dihydropterin diphosphate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C1N=C([O-])C2=C([NH]1)N([Si](C)(C)C(C)(C)C)CC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)([O-])[O-])=N2	4344.1	Standard polar	33892256
6-hydroxymethyl-dihydropterin diphosphate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(OCC1=NC2=C(N([Si](C)(C)C(C)(C)C)C1)N([Si](C)(C)C(C)(C)C)C(=N)N=C2[O-])OP(=O)([O-])[O-]	3302.9	Semi standard non polar	33892256
6-hydroxymethyl-dihydropterin diphosphate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(OCC1=NC2=C(N([Si](C)(C)C(C)(C)C)C1)N([Si](C)(C)C(C)(C)C)C(=N)N=C2[O-])OP(=O)([O-])[O-]	3368.5	Standard non polar	33892256
6-hydroxymethyl-dihydropterin diphosphate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(OCC1=NC2=C(N([Si](C)(C)C(C)(C)C)C1)N([Si](C)(C)C(C)(C)C)C(=N)N=C2[O-])OP(=O)([O-])[O-]	4155.9	Standard polar	33892256
6-hydroxymethyl-dihydropterin diphosphate,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C1N=C([O-])C2=C(N([Si](C)(C)C(C)(C)C)CC(COP(=O)(O)OP(=O)([O-])[O-])=N2)N1[Si](C)(C)C(C)(C)C	3264.9	Semi standard non polar	33892256
6-hydroxymethyl-dihydropterin diphosphate,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C1N=C([O-])C2=C(N([Si](C)(C)C(C)(C)C)CC(COP(=O)(O)OP(=O)([O-])[O-])=N2)N1[Si](C)(C)C(C)(C)C	3381.5	Standard non polar	33892256
6-hydroxymethyl-dihydropterin diphosphate,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C1N=C([O-])C2=C(N([Si](C)(C)C(C)(C)C)CC(COP(=O)(O)OP(=O)([O-])[O-])=N2)N1[Si](C)(C)C(C)(C)C	4278.7	Standard polar	33892256
6-hydroxymethyl-dihydropterin diphosphate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C1N=C([O-])C2=C(N([Si](C)(C)C(C)(C)C)CC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)([O-])[O-])=N2)N1[Si](C)(C)C(C)(C)C	3435.4	Semi standard non polar	33892256
6-hydroxymethyl-dihydropterin diphosphate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C1N=C([O-])C2=C(N([Si](C)(C)C(C)(C)C)CC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)([O-])[O-])=N2)N1[Si](C)(C)C(C)(C)C	3566.0	Standard non polar	33892256
6-hydroxymethyl-dihydropterin diphosphate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C1N=C([O-])C2=C(N([Si](C)(C)C(C)(C)C)CC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)([O-])[O-])=N2)N1[Si](C)(C)C(C)(C)C	4016.1	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-hydroxymethyl-dihydropterin diphosphate 10V, Positive-QTOF	splash10-0udi-0109000000-1f3ef2d80c56c29be322	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-hydroxymethyl-dihydropterin diphosphate 20V, Positive-QTOF	splash10-0f80-1395000000-b45ccdcb2650ad3a87a9	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-hydroxymethyl-dihydropterin diphosphate 40V, Positive-QTOF	splash10-00s9-2902000000-b7225329cfc74c11ce58	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-hydroxymethyl-dihydropterin diphosphate 10V, Negative-QTOF	splash10-0udi-0009000000-305d5337ac5a5e4e3363	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-hydroxymethyl-dihydropterin diphosphate 20V, Negative-QTOF	splash10-0udi-4109000000-40e6973cdf8f0452ce7b	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-hydroxymethyl-dihydropterin diphosphate 40V, Negative-QTOF	splash10-003s-9000000000-4020cd351b1c6a49b0b3	2015-09-15	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB030598

KNApSAcK ID

Not Available

Chemspider ID

24784870

KEGG Compound ID

Not Available

BioCyc ID

DIHYDROPTERIN-CH2OH-PP

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

57602

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for 6-hydroxymethyl-dihydropterin diphosphate (HMDB0304228)

MOL for HMDB0304228 (6-hydroxymethyl-dihydropterin diphosphate)

3D MOL for HMDB0304228 (6-hydroxymethyl-dihydropterin diphosphate)

3D SDF for HMDB0304228 (6-hydroxymethyl-dihydropterin diphosphate)

3D-SDF for HMDB0304228 (6-hydroxymethyl-dihydropterin diphosphate)

PDB for HMDB0304228 (6-hydroxymethyl-dihydropterin diphosphate)

3D PDB for HMDB0304228 (6-hydroxymethyl-dihydropterin diphosphate)

SMILES for HMDB0304228 (6-hydroxymethyl-dihydropterin diphosphate)

INCHI for HMDB0304228 (6-hydroxymethyl-dihydropterin diphosphate)

Structure for HMDB0304228 (6-hydroxymethyl-dihydropterin diphosphate)

3D Structure for HMDB0304228 (6-hydroxymethyl-dihydropterin diphosphate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra