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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 07:57:26 UTC

Update Date

2021-09-24 07:57:26 UTC

HMDB ID

HMDB0304198

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4alpha-hydroxy-tetrahydrobiopterin

Description

4alpha-hydroxy-tetrahydrobiopterin, also known as 4a-hthb, belongs to biopterins and derivatives class of compounds. Those are coenzymes containing a 2-amino-pteridine-4-one derivative. They are mainly synthesized in several parts of the body, including the pineal gland. 4alpha-hydroxy-tetrahydrobiopterin is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). 4alpha-hydroxy-tetrahydrobiopterin can be found in a number of food items such as garden cress, japanese pumpkin, tronchuda cabbage, and arctic blackberry, which makes 4alpha-hydroxy-tetrahydrobiopterin a potential biomarker for the consumption of these food products. In humans, 4alpha-hydroxy-tetrahydrobiopterin is involved in few metabolic pathways, which include disulfiram action pathway, phenylalanine and tyrosine metabolism, tryptophan metabolism, and tyrosine metabolism. 4alpha-hydroxy-tetrahydrobiopterin is also involved in several metabolic disorders, some of which include hawkinsinuria, monoamine oxidase-a deficiency (MAO-A), phenylketonuria, and tyrosinemia type 3 (TYRO3).

Structure

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

HMDB0304198
     RDKit          3D
4alpha-hydroxy-tetrahydrobiopterin
 33 34  0  0  0  0  0  0  0  0999 V2000
   -4.1775   -0.7851   -0.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0531   -0.1096    0.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5019    1.1762    0.8361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8450   -0.0601   -0.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3058    0.5922   -1.5497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7129    0.7608    0.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3747    0.1800    1.5537 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0306    0.0862    1.8397 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0236    0.1621    0.8169 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2648    0.3144    1.0067 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2760    0.3973    0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6268    0.5646    0.3737 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8501    0.3077   -1.1946 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5015    0.1430   -1.5407 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1923    0.1012   -2.7843 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4733    0.0218   -0.5472 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9491   -1.3055   -0.6362 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3139    0.8596   -0.7418 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0621   -0.8525    0.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8831   -1.7993   -0.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4473   -0.2209   -1.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8552   -0.6488    1.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2746    1.8253    0.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5020   -1.0940   -0.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2403    0.0287   -2.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1647    1.7935    0.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8435   -0.8165    1.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8185    0.8350    2.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3398   -0.0395    2.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4419    0.1665   -0.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8410    1.1377    1.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9852   -1.5821   -1.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0479    0.6612   -1.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18  6  1  0
 16  9  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  3 23  1  0
  4 24  1  0
  5 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
 12 30  1  0
 12 31  1  0
 17 32  1  0
 18 33  1  0
M  END


  Mrv0541 02231219282D          

 18 19  0  0  0  0            999 V2000
   15.8234  -15.4311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1088  -15.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3949  -15.4311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1088  -16.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3949  -17.0811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8234  -17.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8234  -17.9061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5380  -18.3185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2525  -17.9061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9672  -18.3185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6811  -17.9061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3957  -18.3185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6811  -17.0811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9672  -16.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9672  -15.8435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2525  -17.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5380  -16.6685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2525  -16.2561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304198

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(O)C(O)C1CNC2=NC(N)=NC(=O)C2(O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C9H15N5O4/c1-3(15)5(16)4-2-11-6-9(18,14-4)7(17)13-8(10)12-6/h3-5,14-16,18H,2H2,1H3,(H3,10,11,12,13,17)

> <INCHI_KEY>
KJKIEFUPAPPGBC-UHFFFAOYSA-N

> <FORMULA>
C9H15N5O4

> <MOLECULAR_WEIGHT>
257.2465

> <EXACT_MASS>
257.112403993

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
24.19545391058562

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-6-(1,2-dihydroxypropyl)-4a-hydroxy-4,4a,5,6,7,8-hexahydropteridin-4-one

> <ALOGPS_LOGP>
-2.29

> <JCHEM_LOGP>
-3.1342584666666666

> <ALOGPS_LOGS>
-1.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.535566106319187

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.809391499795796

> <JCHEM_PKA_STRONGEST_BASIC>
3.8490908013144534

> <JCHEM_POLAR_SURFACE_AREA>
152.55999999999997

> <JCHEM_REFRACTIVITY>
58.5953

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.81e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4a-hydroxytetrahydrobiopterin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304198
     RDKit          3D
4alpha-hydroxy-tetrahydrobiopterin
 33 34  0  0  0  0  0  0  0  0999 V2000
   -4.1775   -0.7851   -0.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0531   -0.1096    0.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5019    1.1762    0.8361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8450   -0.0601   -0.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3058    0.5922   -1.5497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7129    0.7608    0.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3747    0.1800    1.5537 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0306    0.0862    1.8397 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0236    0.1621    0.8169 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2648    0.3144    1.0067 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2760    0.3973    0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6268    0.5646    0.3737 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8501    0.3077   -1.1946 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5015    0.1430   -1.5407 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1923    0.1012   -2.7843 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4733    0.0218   -0.5472 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9491   -1.3055   -0.6362 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3139    0.8596   -0.7418 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0621   -0.8525    0.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8831   -1.7993   -0.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4473   -0.2209   -1.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8552   -0.6488    1.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2746    1.8253    0.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5020   -1.0940   -0.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2403    0.0287   -2.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1647    1.7935    0.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8435   -0.8165    1.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8185    0.8350    2.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3398   -0.0395    2.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4419    0.1665   -0.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8410    1.1377    1.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9852   -1.5821   -1.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0479    0.6612   -1.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18  6  1  0
 16  9  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  3 23  1  0
  4 24  1  0
  5 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
 12 30  1  0
 12 31  1  0
 17 32  1  0
 18 33  1  0
M  END

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      29.537 -28.805   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      28.203 -29.575   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      26.870 -28.805   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      28.203 -31.115   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      26.870 -31.885   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      29.537 -31.885   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      29.537 -33.425   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      30.871 -34.195   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      32.205 -33.425   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      33.539 -34.195   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      34.871 -33.425   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      36.205 -34.195   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0      34.871 -31.885   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      33.539 -31.115   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      33.539 -29.575   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      32.205 -31.885   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      30.871 -31.115   0.000  0.00  0.00           N+0
HETATM   18  O   UNK     0      32.205 -30.345   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   17                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   16                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16    9   14   17   18                                             
CONECT   17    6   16                                                       
CONECT   18   16                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   38    0
END

COMPND    HMDB0304198
HETATM    1  C1  UNL     1      -4.178  -0.785  -0.234  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.053  -0.110   0.540  1.00  0.00           C  
HETATM    3  O1  UNL     1      -3.502   1.176   0.836  1.00  0.00           O  
HETATM    4  C3  UNL     1      -1.845  -0.060  -0.395  1.00  0.00           C  
HETATM    5  O2  UNL     1      -2.306   0.592  -1.550  1.00  0.00           O  
HETATM    6  C4  UNL     1      -0.713   0.761   0.220  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.375   0.180   1.554  1.00  0.00           C  
HETATM    8  N1  UNL     1       1.031   0.086   1.840  1.00  0.00           N  
HETATM    9  C6  UNL     1       2.024   0.162   0.817  1.00  0.00           C  
HETATM   10  N2  UNL     1       3.265   0.314   1.007  1.00  0.00           N  
HETATM   11  C7  UNL     1       4.276   0.397   0.015  1.00  0.00           C  
HETATM   12  N3  UNL     1       5.627   0.565   0.374  1.00  0.00           N  
HETATM   13  N4  UNL     1       3.850   0.308  -1.195  1.00  0.00           N  
HETATM   14  C8  UNL     1       2.501   0.143  -1.541  1.00  0.00           C  
HETATM   15  O3  UNL     1       2.192   0.101  -2.784  1.00  0.00           O  
HETATM   16  C9  UNL     1       1.473   0.022  -0.547  1.00  0.00           C  
HETATM   17  O4  UNL     1       0.949  -1.306  -0.636  1.00  0.00           O  
HETATM   18  N5  UNL     1       0.314   0.860  -0.742  1.00  0.00           N  
HETATM   19  H1  UNL     1      -5.062  -0.852   0.425  1.00  0.00           H  
HETATM   20  H2  UNL     1      -3.883  -1.799  -0.525  1.00  0.00           H  
HETATM   21  H3  UNL     1      -4.447  -0.221  -1.135  1.00  0.00           H  
HETATM   22  H4  UNL     1      -2.855  -0.649   1.465  1.00  0.00           H  
HETATM   23  H5  UNL     1      -3.275   1.825   0.127  1.00  0.00           H  
HETATM   24  H6  UNL     1      -1.502  -1.094  -0.588  1.00  0.00           H  
HETATM   25  H7  UNL     1      -2.240   0.029  -2.354  1.00  0.00           H  
HETATM   26  H8  UNL     1      -1.165   1.794   0.332  1.00  0.00           H  
HETATM   27  H9  UNL     1      -0.843  -0.816   1.702  1.00  0.00           H  
HETATM   28  H10 UNL     1      -0.818   0.835   2.342  1.00  0.00           H  
HETATM   29  H11 UNL     1       1.340  -0.040   2.814  1.00  0.00           H  
HETATM   30  H12 UNL     1       6.442   0.166  -0.139  1.00  0.00           H  
HETATM   31  H13 UNL     1       5.841   1.138   1.230  1.00  0.00           H  
HETATM   32  H14 UNL     1       0.985  -1.582  -1.576  1.00  0.00           H  
HETATM   33  H15 UNL     1      -0.048   0.661  -1.699  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3    4   22
CONECT    3   23
CONECT    4    5    6   24
CONECT    5   25
CONECT    6    7   18   26
CONECT    7    8   27   28
CONECT    8    9   29
CONECT    9   10   10   16
CONECT   10   11
CONECT   11   12   13   13
CONECT   12   30   31
CONECT   13   14
CONECT   14   15   15   16
CONECT   16   17   18
CONECT   17   32
CONECT   18   33
END

HMDB0304198
     RDKit          3D
4alpha-hydroxy-tetrahydrobiopterin
 33 34  0  0  0  0  0  0  0  0999 V2000
   -4.1775   -0.7851   -0.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0531   -0.1096    0.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5019    1.1762    0.8361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8450   -0.0601   -0.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3058    0.5922   -1.5497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7129    0.7608    0.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3747    0.1800    1.5537 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0306    0.0862    1.8397 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0236    0.1621    0.8169 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2648    0.3144    1.0067 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2760    0.3973    0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6268    0.5646    0.3737 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8501    0.3077   -1.1946 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5015    0.1430   -1.5407 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1923    0.1012   -2.7843 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4733    0.0218   -0.5472 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9491   -1.3055   -0.6362 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3139    0.8596   -0.7418 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0621   -0.8525    0.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8831   -1.7993   -0.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4473   -0.2209   -1.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8552   -0.6488    1.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2746    1.8253    0.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5020   -1.0940   -0.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2403    0.0287   -2.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1647    1.7935    0.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8435   -0.8165    1.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8185    0.8350    2.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3398   -0.0395    2.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4419    0.1665   -0.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8410    1.1377    1.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9852   -1.5821   -1.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0479    0.6612   -1.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18  6  1  0
 16  9  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  3 23  1  0
  4 24  1  0
  5 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
 12 30  1  0
 12 31  1  0
 17 32  1  0
 18 33  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4a-Hydroxy-5,6,4,8-tetrahydrobiopterin	ChEBI
(6R)-6-(L-erythro-1,2-Dihydroxypropyl)-5,6,7,8-tetrahydro-4a-hydroxypterin	ChEBI, HMDB
2-amino-6-(1,2-Dihydroxypropyl)-4a-hydroxy-5,6,7,8-tetrahydropteridin-4(4ah)-one	HMDB
2-amino-6-(1,2-Dihydroxypropyl)-5,6,7,8-tetrahydro-4a-hydroxy-4(4ah)-pteridinone	HMDB
2-amino-6-[(1R,2S)-1,2-Dihydroxypropyl]-4a-hydroxy-1,5,6,7-tetrahydropteridin-4-one	HMDB
4a-Hydroxy-5,6,7,8-tetrahydrobiopterin	HMDB
4alpha-Hydroxytetrahydrobiopterin	HMDB
4a-HTHB	MeSH, HMDB

Chemical Formula

C₉H₁₅N₅O₄

Average Molecular Weight

257.2465

Monoisotopic Molecular Weight

257.112403993

IUPAC Name

2-amino-6-(1,2-dihydroxypropyl)-4a-hydroxy-4,4a,5,6,7,8-hexahydropteridin-4-one

Traditional Name

4a-hydroxytetrahydrobiopterin

CAS Registry Number

Not Available

SMILES

CC(O)C(O)C1CNC2=NC(N)=NC(=O)C2(O)N1

InChI Identifier

InChI=1S/C9H15N5O4/c1-3(15)5(16)4-2-11-6-9(18,14-4)7(17)13-8(10)12-6/h3-5,14-16,18H,2H2,1H3,(H3,10,11,12,13,17)

InChI Key

KJKIEFUPAPPGBC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as biopterins and derivatives. These are coenzymes containing a 2-amino-pteridine-4-one derivative. They are mainly synthesized in several parts of the body, including the pineal gland.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pteridines and derivatives

Sub Class

Pterins and derivatives

Direct Parent

Biopterins and derivatives

Alternative Parents

Substituents

Biopterin
Hydropyrimidine
1,2,5,6-tetrahydropyrimidine
Imidolactam
1,2-diol
Secondary alcohol
Alkanolamine
Amidine
Carboxylic acid amidine
Secondary aliphatic amine
Azacycle
Secondary amine
Carboximidamide
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organopnictogen compound
Hydrocarbon derivative
Imine
Organonitrogen compound
Organooxygen compound
Alcohol
Amine
Organic oxygen compound
Organic nitrogen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

tetrahydropterin (CHEBI:15374 )
a small molecule (CPD-5881 )

Ontology

Not Available

Not Available

Not Available

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	-2.3	ALOGPS
logP	-3.1	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	9.81	ChemAxon
pKa (Strongest Basic)	3.85	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	2	ChemAxon
Refractivity	58.6 m³·mol⁻¹	ChemAxon
Polarizability	24.2 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	156.914	32859911
AllCCS	[M+H-H2O]+	153.327	32859911
AllCCS	[M+Na]+	161.199	32859911
AllCCS	[M+NH4]+	160.242	32859911
AllCCS	[M-H]-	156.584	32859911
AllCCS	[M+Na-2H]-	156.194	32859911
AllCCS	[M+HCOO]-	155.872	32859911
DeepCCS	[M+H]+	152.468	30932474
DeepCCS	[M-H]-	150.11	30932474
DeepCCS	[M-2H]-	183.198	30932474
DeepCCS	[M+Na]+	158.561	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4alpha-hydroxy-tetrahydrobiopterin,4TMS,isomer #1	CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1CNC2=NC(N[Si](C)(C)C)=NC(=O)C2(O[Si](C)(C)C)N1	2490.6	Semi standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,4TMS,isomer #1	CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1CNC2=NC(N[Si](C)(C)C)=NC(=O)C2(O[Si](C)(C)C)N1	2473.7	Standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,4TMS,isomer #1	CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1CNC2=NC(N[Si](C)(C)C)=NC(=O)C2(O[Si](C)(C)C)N1	5284.6	Standard polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,4TMS,isomer #10	CC(O[Si](C)(C)C)C(O)C1CNC2=NC(N[Si](C)(C)C)=NC(=O)C2(O[Si](C)(C)C)N1[Si](C)(C)C	2533.9	Semi standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,4TMS,isomer #10	CC(O[Si](C)(C)C)C(O)C1CNC2=NC(N[Si](C)(C)C)=NC(=O)C2(O[Si](C)(C)C)N1[Si](C)(C)C	2558.0	Standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,4TMS,isomer #10	CC(O[Si](C)(C)C)C(O)C1CNC2=NC(N[Si](C)(C)C)=NC(=O)C2(O[Si](C)(C)C)N1[Si](C)(C)C	4845.5	Standard polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,4TMS,isomer #11	CC(O[Si](C)(C)C)C(O)C1CN([Si](C)(C)C)C2=NC(N)=NC(=O)C2(O[Si](C)(C)C)N1[Si](C)(C)C	2487.0	Semi standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,4TMS,isomer #11	CC(O[Si](C)(C)C)C(O)C1CN([Si](C)(C)C)C2=NC(N)=NC(=O)C2(O[Si](C)(C)C)N1[Si](C)(C)C	2516.1	Standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,4TMS,isomer #11	CC(O[Si](C)(C)C)C(O)C1CN([Si](C)(C)C)C2=NC(N)=NC(=O)C2(O[Si](C)(C)C)N1[Si](C)(C)C	4411.0	Standard polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,4TMS,isomer #12	CC(O[Si](C)(C)C)C(O)C1CN([Si](C)(C)C)C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2(O)N1	2450.5	Semi standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,4TMS,isomer #12	CC(O[Si](C)(C)C)C(O)C1CN([Si](C)(C)C)C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2(O)N1	2506.2	Standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,4TMS,isomer #12	CC(O[Si](C)(C)C)C(O)C1CN([Si](C)(C)C)C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2(O)N1	4502.0	Standard polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,4TMS,isomer #13	CC(O[Si](C)(C)C)C(O)C1CN([Si](C)(C)C)C2=NC(N[Si](C)(C)C)=NC(=O)C2(O)N1[Si](C)(C)C	2531.5	Semi standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,4TMS,isomer #13	CC(O[Si](C)(C)C)C(O)C1CN([Si](C)(C)C)C2=NC(N[Si](C)(C)C)=NC(=O)C2(O)N1[Si](C)(C)C	2539.9	Standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,4TMS,isomer #13	CC(O[Si](C)(C)C)C(O)C1CN([Si](C)(C)C)C2=NC(N[Si](C)(C)C)=NC(=O)C2(O)N1[Si](C)(C)C	4301.3	Standard polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,4TMS,isomer #14	CC(O[Si](C)(C)C)C(O)C1CNC2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2(O)N1[Si](C)(C)C	2581.4	Semi standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,4TMS,isomer #14	CC(O[Si](C)(C)C)C(O)C1CNC2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2(O)N1[Si](C)(C)C	2616.0	Standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,4TMS,isomer #14	CC(O[Si](C)(C)C)C(O)C1CNC2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2(O)N1[Si](C)(C)C	4440.2	Standard polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,4TMS,isomer #15	CC(O)C(O[Si](C)(C)C)C1CN([Si](C)(C)C)C2=NC(N[Si](C)(C)C)=NC(=O)C2(O[Si](C)(C)C)N1	2451.9	Semi standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,4TMS,isomer #15	CC(O)C(O[Si](C)(C)C)C1CN([Si](C)(C)C)C2=NC(N[Si](C)(C)C)=NC(=O)C2(O[Si](C)(C)C)N1	2505.0	Standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,4TMS,isomer #15	CC(O)C(O[Si](C)(C)C)C1CN([Si](C)(C)C)C2=NC(N[Si](C)(C)C)=NC(=O)C2(O[Si](C)(C)C)N1	5066.3	Standard polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,4TMS,isomer #16	CC(O)C(O[Si](C)(C)C)C1CNC2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2(O[Si](C)(C)C)N1	2531.9	Semi standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,4TMS,isomer #16	CC(O)C(O[Si](C)(C)C)C1CNC2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2(O[Si](C)(C)C)N1	2507.1	Standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,4TMS,isomer #16	CC(O)C(O[Si](C)(C)C)C1CNC2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2(O[Si](C)(C)C)N1	5091.3	Standard polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,4TMS,isomer #17	CC(O)C(O[Si](C)(C)C)C1CNC2=NC(N[Si](C)(C)C)=NC(=O)C2(O[Si](C)(C)C)N1[Si](C)(C)C	2526.2	Semi standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,4TMS,isomer #17	CC(O)C(O[Si](C)(C)C)C1CNC2=NC(N[Si](C)(C)C)=NC(=O)C2(O[Si](C)(C)C)N1[Si](C)(C)C	2558.1	Standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,4TMS,isomer #17	CC(O)C(O[Si](C)(C)C)C1CNC2=NC(N[Si](C)(C)C)=NC(=O)C2(O[Si](C)(C)C)N1[Si](C)(C)C	4865.7	Standard polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,4TMS,isomer #18	CC(O)C(O[Si](C)(C)C)C1CN([Si](C)(C)C)C2=NC(N)=NC(=O)C2(O[Si](C)(C)C)N1[Si](C)(C)C	2470.5	Semi standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,4TMS,isomer #18	CC(O)C(O[Si](C)(C)C)C1CN([Si](C)(C)C)C2=NC(N)=NC(=O)C2(O[Si](C)(C)C)N1[Si](C)(C)C	2513.5	Standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,4TMS,isomer #18	CC(O)C(O[Si](C)(C)C)C1CN([Si](C)(C)C)C2=NC(N)=NC(=O)C2(O[Si](C)(C)C)N1[Si](C)(C)C	4418.6	Standard polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,4TMS,isomer #19	CC(O)C(O[Si](C)(C)C)C1CN([Si](C)(C)C)C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2(O)N1	2462.9	Semi standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,4TMS,isomer #19	CC(O)C(O[Si](C)(C)C)C1CN([Si](C)(C)C)C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2(O)N1	2502.9	Standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,4TMS,isomer #19	CC(O)C(O[Si](C)(C)C)C1CN([Si](C)(C)C)C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2(O)N1	4465.8	Standard polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,4TMS,isomer #2	CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1CN([Si](C)(C)C)C2=NC(N)=NC(=O)C2(O[Si](C)(C)C)N1	2446.8	Semi standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,4TMS,isomer #2	CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1CN([Si](C)(C)C)C2=NC(N)=NC(=O)C2(O[Si](C)(C)C)N1	2417.7	Standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,4TMS,isomer #2	CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1CN([Si](C)(C)C)C2=NC(N)=NC(=O)C2(O[Si](C)(C)C)N1	4602.9	Standard polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,4TMS,isomer #20	CC(O)C(O[Si](C)(C)C)C1CN([Si](C)(C)C)C2=NC(N[Si](C)(C)C)=NC(=O)C2(O)N1[Si](C)(C)C	2511.0	Semi standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,4TMS,isomer #20	CC(O)C(O[Si](C)(C)C)C1CN([Si](C)(C)C)C2=NC(N[Si](C)(C)C)=NC(=O)C2(O)N1[Si](C)(C)C	2532.9	Standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,4TMS,isomer #20	CC(O)C(O[Si](C)(C)C)C1CN([Si](C)(C)C)C2=NC(N[Si](C)(C)C)=NC(=O)C2(O)N1[Si](C)(C)C	4296.7	Standard polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,4TMS,isomer #21	CC(O)C(O[Si](C)(C)C)C1CNC2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2(O)N1[Si](C)(C)C	2556.8	Semi standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,4TMS,isomer #21	CC(O)C(O[Si](C)(C)C)C1CNC2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2(O)N1[Si](C)(C)C	2590.2	Standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,4TMS,isomer #21	CC(O)C(O[Si](C)(C)C)C1CNC2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2(O)N1[Si](C)(C)C	4442.3	Standard polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,4TMS,isomer #22	CC(O)C(O)C1CN([Si](C)(C)C)C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2(O[Si](C)(C)C)N1	2457.0	Semi standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,4TMS,isomer #22	CC(O)C(O)C1CN([Si](C)(C)C)C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2(O[Si](C)(C)C)N1	2581.6	Standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,4TMS,isomer #22	CC(O)C(O)C1CN([Si](C)(C)C)C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2(O[Si](C)(C)C)N1	4893.2	Standard polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,4TMS,isomer #23	CC(O)C(O)C1CN([Si](C)(C)C)C2=NC(N[Si](C)(C)C)=NC(=O)C2(O[Si](C)(C)C)N1[Si](C)(C)C	2481.1	Semi standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,4TMS,isomer #23	CC(O)C(O)C1CN([Si](C)(C)C)C2=NC(N[Si](C)(C)C)=NC(=O)C2(O[Si](C)(C)C)N1[Si](C)(C)C	2596.1	Standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,4TMS,isomer #23	CC(O)C(O)C1CN([Si](C)(C)C)C2=NC(N[Si](C)(C)C)=NC(=O)C2(O[Si](C)(C)C)N1[Si](C)(C)C	4529.7	Standard polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,4TMS,isomer #24	CC(O)C(O)C1CNC2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2(O[Si](C)(C)C)N1[Si](C)(C)C	2559.3	Semi standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,4TMS,isomer #24	CC(O)C(O)C1CNC2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2(O[Si](C)(C)C)N1[Si](C)(C)C	2644.0	Standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,4TMS,isomer #24	CC(O)C(O)C1CNC2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2(O[Si](C)(C)C)N1[Si](C)(C)C	4632.1	Standard polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,4TMS,isomer #25	CC(O)C(O)C1CN([Si](C)(C)C)C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2(O)N1[Si](C)(C)C	2526.7	Semi standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,4TMS,isomer #25	CC(O)C(O)C1CN([Si](C)(C)C)C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2(O)N1[Si](C)(C)C	2653.7	Standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,4TMS,isomer #25	CC(O)C(O)C1CN([Si](C)(C)C)C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2(O)N1[Si](C)(C)C	4276.2	Standard polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,4TMS,isomer #3	CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1CNC2=NC(N)=NC(=O)C2(O[Si](C)(C)C)N1[Si](C)(C)C	2541.7	Semi standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,4TMS,isomer #3	CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1CNC2=NC(N)=NC(=O)C2(O[Si](C)(C)C)N1[Si](C)(C)C	2467.1	Standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,4TMS,isomer #3	CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1CNC2=NC(N)=NC(=O)C2(O[Si](C)(C)C)N1[Si](C)(C)C	4590.8	Standard polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,4TMS,isomer #4	CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1CN([Si](C)(C)C)C2=NC(N[Si](C)(C)C)=NC(=O)C2(O)N1	2447.9	Semi standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,4TMS,isomer #4	CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1CN([Si](C)(C)C)C2=NC(N[Si](C)(C)C)=NC(=O)C2(O)N1	2449.5	Standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,4TMS,isomer #4	CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1CN([Si](C)(C)C)C2=NC(N[Si](C)(C)C)=NC(=O)C2(O)N1	4545.3	Standard polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,4TMS,isomer #5	CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1CNC2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2(O)N1	2534.6	Semi standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,4TMS,isomer #5	CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1CNC2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2(O)N1	2486.6	Standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,4TMS,isomer #5	CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1CNC2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2(O)N1	4574.4	Standard polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,4TMS,isomer #6	CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1CNC2=NC(N[Si](C)(C)C)=NC(=O)C2(O)N1[Si](C)(C)C	2545.8	Semi standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,4TMS,isomer #6	CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1CNC2=NC(N[Si](C)(C)C)=NC(=O)C2(O)N1[Si](C)(C)C	2537.4	Standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,4TMS,isomer #6	CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1CNC2=NC(N[Si](C)(C)C)=NC(=O)C2(O)N1[Si](C)(C)C	4506.8	Standard polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,4TMS,isomer #7	CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1CN([Si](C)(C)C)C2=NC(N)=NC(=O)C2(O)N1[Si](C)(C)C	2501.4	Semi standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,4TMS,isomer #7	CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1CN([Si](C)(C)C)C2=NC(N)=NC(=O)C2(O)N1[Si](C)(C)C	2476.0	Standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,4TMS,isomer #7	CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1CN([Si](C)(C)C)C2=NC(N)=NC(=O)C2(O)N1[Si](C)(C)C	4269.4	Standard polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,4TMS,isomer #8	CC(O[Si](C)(C)C)C(O)C1CN([Si](C)(C)C)C2=NC(N[Si](C)(C)C)=NC(=O)C2(O[Si](C)(C)C)N1	2441.4	Semi standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,4TMS,isomer #8	CC(O[Si](C)(C)C)C(O)C1CN([Si](C)(C)C)C2=NC(N[Si](C)(C)C)=NC(=O)C2(O[Si](C)(C)C)N1	2506.6	Standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,4TMS,isomer #8	CC(O[Si](C)(C)C)C(O)C1CN([Si](C)(C)C)C2=NC(N[Si](C)(C)C)=NC(=O)C2(O[Si](C)(C)C)N1	5070.1	Standard polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,4TMS,isomer #9	CC(O[Si](C)(C)C)C(O)C1CNC2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2(O[Si](C)(C)C)N1	2558.8	Semi standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,4TMS,isomer #9	CC(O[Si](C)(C)C)C(O)C1CNC2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2(O[Si](C)(C)C)N1	2513.8	Standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,4TMS,isomer #9	CC(O[Si](C)(C)C)C(O)C1CNC2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2(O[Si](C)(C)C)N1	5094.0	Standard polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,5TMS,isomer #1	CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1CN([Si](C)(C)C)C2=NC(N[Si](C)(C)C)=NC(=O)C2(O[Si](C)(C)C)N1	2492.9	Semi standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,5TMS,isomer #1	CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1CN([Si](C)(C)C)C2=NC(N[Si](C)(C)C)=NC(=O)C2(O[Si](C)(C)C)N1	2530.4	Standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,5TMS,isomer #1	CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1CN([Si](C)(C)C)C2=NC(N[Si](C)(C)C)=NC(=O)C2(O[Si](C)(C)C)N1	4937.9	Standard polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,5TMS,isomer #10	CC(O[Si](C)(C)C)C(O)C1CNC2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2(O[Si](C)(C)C)N1[Si](C)(C)C	2644.0	Semi standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,5TMS,isomer #10	CC(O[Si](C)(C)C)C(O)C1CNC2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2(O[Si](C)(C)C)N1[Si](C)(C)C	2624.2	Standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,5TMS,isomer #10	CC(O[Si](C)(C)C)C(O)C1CNC2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2(O[Si](C)(C)C)N1[Si](C)(C)C	4393.4	Standard polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,5TMS,isomer #11	CC(O[Si](C)(C)C)C(O)C1CN([Si](C)(C)C)C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2(O)N1[Si](C)(C)C	2580.2	Semi standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,5TMS,isomer #11	CC(O[Si](C)(C)C)C(O)C1CN([Si](C)(C)C)C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2(O)N1[Si](C)(C)C	2617.6	Standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,5TMS,isomer #11	CC(O[Si](C)(C)C)C(O)C1CN([Si](C)(C)C)C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2(O)N1[Si](C)(C)C	4052.2	Standard polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,5TMS,isomer #12	CC(O)C(O[Si](C)(C)C)C1CN([Si](C)(C)C)C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2(O[Si](C)(C)C)N1	2537.5	Semi standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,5TMS,isomer #12	CC(O)C(O[Si](C)(C)C)C1CN([Si](C)(C)C)C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2(O[Si](C)(C)C)N1	2580.9	Standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,5TMS,isomer #12	CC(O)C(O[Si](C)(C)C)C1CN([Si](C)(C)C)C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2(O[Si](C)(C)C)N1	4713.7	Standard polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,5TMS,isomer #13	CC(O)C(O[Si](C)(C)C)C1CN([Si](C)(C)C)C2=NC(N[Si](C)(C)C)=NC(=O)C2(O[Si](C)(C)C)N1[Si](C)(C)C	2512.7	Semi standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,5TMS,isomer #13	CC(O)C(O[Si](C)(C)C)C1CN([Si](C)(C)C)C2=NC(N[Si](C)(C)C)=NC(=O)C2(O[Si](C)(C)C)N1[Si](C)(C)C	2597.9	Standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,5TMS,isomer #13	CC(O)C(O[Si](C)(C)C)C1CN([Si](C)(C)C)C2=NC(N[Si](C)(C)C)=NC(=O)C2(O[Si](C)(C)C)N1[Si](C)(C)C	4330.0	Standard polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,5TMS,isomer #14	CC(O)C(O[Si](C)(C)C)C1CNC2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2(O[Si](C)(C)C)N1[Si](C)(C)C	2604.8	Semi standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,5TMS,isomer #14	CC(O)C(O[Si](C)(C)C)C1CNC2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2(O[Si](C)(C)C)N1[Si](C)(C)C	2622.0	Standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,5TMS,isomer #14	CC(O)C(O[Si](C)(C)C)C1CNC2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2(O[Si](C)(C)C)N1[Si](C)(C)C	4406.4	Standard polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,5TMS,isomer #15	CC(O)C(O[Si](C)(C)C)C1CN([Si](C)(C)C)C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2(O)N1[Si](C)(C)C	2556.2	Semi standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,5TMS,isomer #15	CC(O)C(O[Si](C)(C)C)C1CN([Si](C)(C)C)C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2(O)N1[Si](C)(C)C	2622.6	Standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,5TMS,isomer #15	CC(O)C(O[Si](C)(C)C)C1CN([Si](C)(C)C)C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2(O)N1[Si](C)(C)C	4037.7	Standard polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,5TMS,isomer #16	CC(O)C(O)C1CN([Si](C)(C)C)C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2(O[Si](C)(C)C)N1[Si](C)(C)C	2560.7	Semi standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,5TMS,isomer #16	CC(O)C(O)C1CN([Si](C)(C)C)C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2(O[Si](C)(C)C)N1[Si](C)(C)C	2694.2	Standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,5TMS,isomer #16	CC(O)C(O)C1CN([Si](C)(C)C)C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2(O[Si](C)(C)C)N1[Si](C)(C)C	4099.5	Standard polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,5TMS,isomer #2	CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1CNC2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2(O[Si](C)(C)C)N1	2609.4	Semi standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,5TMS,isomer #2	CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1CNC2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2(O[Si](C)(C)C)N1	2523.6	Standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,5TMS,isomer #2	CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1CNC2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2(O[Si](C)(C)C)N1	4980.5	Standard polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,5TMS,isomer #3	CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1CNC2=NC(N[Si](C)(C)C)=NC(=O)C2(O[Si](C)(C)C)N1[Si](C)(C)C	2581.1	Semi standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,5TMS,isomer #3	CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1CNC2=NC(N[Si](C)(C)C)=NC(=O)C2(O[Si](C)(C)C)N1[Si](C)(C)C	2562.9	Standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,5TMS,isomer #3	CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1CNC2=NC(N[Si](C)(C)C)=NC(=O)C2(O[Si](C)(C)C)N1[Si](C)(C)C	4693.4	Standard polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,5TMS,isomer #4	CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1CN([Si](C)(C)C)C2=NC(N)=NC(=O)C2(O[Si](C)(C)C)N1[Si](C)(C)C	2541.6	Semi standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,5TMS,isomer #4	CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1CN([Si](C)(C)C)C2=NC(N)=NC(=O)C2(O[Si](C)(C)C)N1[Si](C)(C)C	2522.1	Standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,5TMS,isomer #4	CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1CN([Si](C)(C)C)C2=NC(N)=NC(=O)C2(O[Si](C)(C)C)N1[Si](C)(C)C	4301.0	Standard polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,5TMS,isomer #5	CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1CN([Si](C)(C)C)C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2(O)N1	2523.7	Semi standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,5TMS,isomer #5	CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1CN([Si](C)(C)C)C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2(O)N1	2516.0	Standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,5TMS,isomer #5	CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1CN([Si](C)(C)C)C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2(O)N1	4243.3	Standard polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,5TMS,isomer #6	CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1CN([Si](C)(C)C)C2=NC(N[Si](C)(C)C)=NC(=O)C2(O)N1[Si](C)(C)C	2562.3	Semi standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,5TMS,isomer #6	CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1CN([Si](C)(C)C)C2=NC(N[Si](C)(C)C)=NC(=O)C2(O)N1[Si](C)(C)C	2546.3	Standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,5TMS,isomer #6	CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1CN([Si](C)(C)C)C2=NC(N[Si](C)(C)C)=NC(=O)C2(O)N1[Si](C)(C)C	4095.8	Standard polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,5TMS,isomer #7	CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1CNC2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2(O)N1[Si](C)(C)C	2628.2	Semi standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,5TMS,isomer #7	CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1CNC2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2(O)N1[Si](C)(C)C	2585.3	Standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,5TMS,isomer #7	CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1CNC2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2(O)N1[Si](C)(C)C	4210.3	Standard polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,5TMS,isomer #8	CC(O[Si](C)(C)C)C(O)C1CN([Si](C)(C)C)C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2(O[Si](C)(C)C)N1	2545.1	Semi standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,5TMS,isomer #8	CC(O[Si](C)(C)C)C(O)C1CN([Si](C)(C)C)C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2(O[Si](C)(C)C)N1	2573.2	Standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,5TMS,isomer #8	CC(O[Si](C)(C)C)C(O)C1CN([Si](C)(C)C)C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2(O[Si](C)(C)C)N1	4723.3	Standard polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,5TMS,isomer #9	CC(O[Si](C)(C)C)C(O)C1CN([Si](C)(C)C)C2=NC(N[Si](C)(C)C)=NC(=O)C2(O[Si](C)(C)C)N1[Si](C)(C)C	2527.7	Semi standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,5TMS,isomer #9	CC(O[Si](C)(C)C)C(O)C1CN([Si](C)(C)C)C2=NC(N[Si](C)(C)C)=NC(=O)C2(O[Si](C)(C)C)N1[Si](C)(C)C	2593.1	Standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,5TMS,isomer #9	CC(O[Si](C)(C)C)C(O)C1CN([Si](C)(C)C)C2=NC(N[Si](C)(C)C)=NC(=O)C2(O[Si](C)(C)C)N1[Si](C)(C)C	4327.5	Standard polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,6TMS,isomer #1	CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1CN([Si](C)(C)C)C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2(O[Si](C)(C)C)N1	2628.5	Semi standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,6TMS,isomer #1	CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1CN([Si](C)(C)C)C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2(O[Si](C)(C)C)N1	2594.4	Standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,6TMS,isomer #1	CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1CN([Si](C)(C)C)C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2(O[Si](C)(C)C)N1	4549.1	Standard polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,6TMS,isomer #2	CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1CN([Si](C)(C)C)C2=NC(N[Si](C)(C)C)=NC(=O)C2(O[Si](C)(C)C)N1[Si](C)(C)C	2603.2	Semi standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,6TMS,isomer #2	CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1CN([Si](C)(C)C)C2=NC(N[Si](C)(C)C)=NC(=O)C2(O[Si](C)(C)C)N1[Si](C)(C)C	2616.6	Standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,6TMS,isomer #2	CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1CN([Si](C)(C)C)C2=NC(N[Si](C)(C)C)=NC(=O)C2(O[Si](C)(C)C)N1[Si](C)(C)C	4133.8	Standard polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,6TMS,isomer #3	CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1CNC2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2(O[Si](C)(C)C)N1[Si](C)(C)C	2691.9	Semi standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,6TMS,isomer #3	CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1CNC2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2(O[Si](C)(C)C)N1[Si](C)(C)C	2625.9	Standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,6TMS,isomer #3	CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1CNC2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2(O[Si](C)(C)C)N1[Si](C)(C)C	4204.2	Standard polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,6TMS,isomer #4	CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1CN([Si](C)(C)C)C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2(O)N1[Si](C)(C)C	2629.7	Semi standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,6TMS,isomer #4	CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1CN([Si](C)(C)C)C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2(O)N1[Si](C)(C)C	2625.2	Standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,6TMS,isomer #4	CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1CN([Si](C)(C)C)C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2(O)N1[Si](C)(C)C	3845.3	Standard polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,6TMS,isomer #5	CC(O[Si](C)(C)C)C(O)C1CN([Si](C)(C)C)C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2(O[Si](C)(C)C)N1[Si](C)(C)C	2650.1	Semi standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,6TMS,isomer #5	CC(O[Si](C)(C)C)C(O)C1CN([Si](C)(C)C)C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2(O[Si](C)(C)C)N1[Si](C)(C)C	2685.8	Standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,6TMS,isomer #5	CC(O[Si](C)(C)C)C(O)C1CN([Si](C)(C)C)C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2(O[Si](C)(C)C)N1[Si](C)(C)C	3897.3	Standard polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,6TMS,isomer #6	CC(O)C(O[Si](C)(C)C)C1CN([Si](C)(C)C)C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2(O[Si](C)(C)C)N1[Si](C)(C)C	2617.8	Semi standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,6TMS,isomer #6	CC(O)C(O[Si](C)(C)C)C1CN([Si](C)(C)C)C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2(O[Si](C)(C)C)N1[Si](C)(C)C	2697.8	Standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,6TMS,isomer #6	CC(O)C(O[Si](C)(C)C)C1CN([Si](C)(C)C)C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2(O[Si](C)(C)C)N1[Si](C)(C)C	3890.3	Standard polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,7TMS,isomer #1	CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1CN([Si](C)(C)C)C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2(O[Si](C)(C)C)N1[Si](C)(C)C	2723.0	Semi standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,7TMS,isomer #1	CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1CN([Si](C)(C)C)C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2(O[Si](C)(C)C)N1[Si](C)(C)C	2694.6	Standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,7TMS,isomer #1	CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1CN([Si](C)(C)C)C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2(O[Si](C)(C)C)N1[Si](C)(C)C	3677.7	Standard polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,4TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1CNC2=NC(N[Si](C)(C)C(C)(C)C)=NC(=O)C2(O[Si](C)(C)C(C)(C)C)N1	3234.2	Semi standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,4TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1CNC2=NC(N[Si](C)(C)C(C)(C)C)=NC(=O)C2(O[Si](C)(C)C(C)(C)C)N1	3215.6	Standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,4TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1CNC2=NC(N[Si](C)(C)C(C)(C)C)=NC(=O)C2(O[Si](C)(C)C(C)(C)C)N1	5482.6	Standard polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,4TBDMS,isomer #10	CC(O[Si](C)(C)C(C)(C)C)C(O)C1CNC2=NC(N[Si](C)(C)C(C)(C)C)=NC(=O)C2(O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3286.6	Semi standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,4TBDMS,isomer #10	CC(O[Si](C)(C)C(C)(C)C)C(O)C1CNC2=NC(N[Si](C)(C)C(C)(C)C)=NC(=O)C2(O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3335.2	Standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,4TBDMS,isomer #10	CC(O[Si](C)(C)C(C)(C)C)C(O)C1CNC2=NC(N[Si](C)(C)C(C)(C)C)=NC(=O)C2(O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	4894.2	Standard polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,4TBDMS,isomer #11	CC(O[Si](C)(C)C(C)(C)C)C(O)C1CN([Si](C)(C)C(C)(C)C)C2=NC(N)=NC(=O)C2(O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3277.0	Semi standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,4TBDMS,isomer #11	CC(O[Si](C)(C)C(C)(C)C)C(O)C1CN([Si](C)(C)C(C)(C)C)C2=NC(N)=NC(=O)C2(O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3341.1	Standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,4TBDMS,isomer #11	CC(O[Si](C)(C)C(C)(C)C)C(O)C1CN([Si](C)(C)C(C)(C)C)C2=NC(N)=NC(=O)C2(O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	4548.8	Standard polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,4TBDMS,isomer #12	CC(O[Si](C)(C)C(C)(C)C)C(O)C1CN([Si](C)(C)C(C)(C)C)C2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(=O)C2(O)N1	3216.8	Semi standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,4TBDMS,isomer #12	CC(O[Si](C)(C)C(C)(C)C)C(O)C1CN([Si](C)(C)C(C)(C)C)C2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(=O)C2(O)N1	3246.5	Standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,4TBDMS,isomer #12	CC(O[Si](C)(C)C(C)(C)C)C(O)C1CN([Si](C)(C)C(C)(C)C)C2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(=O)C2(O)N1	4545.5	Standard polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,4TBDMS,isomer #13	CC(O[Si](C)(C)C(C)(C)C)C(O)C1CN([Si](C)(C)C(C)(C)C)C2=NC(N[Si](C)(C)C(C)(C)C)=NC(=O)C2(O)N1[Si](C)(C)C(C)(C)C	3273.0	Semi standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,4TBDMS,isomer #13	CC(O[Si](C)(C)C(C)(C)C)C(O)C1CN([Si](C)(C)C(C)(C)C)C2=NC(N[Si](C)(C)C(C)(C)C)=NC(=O)C2(O)N1[Si](C)(C)C(C)(C)C	3305.7	Standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,4TBDMS,isomer #13	CC(O[Si](C)(C)C(C)(C)C)C(O)C1CN([Si](C)(C)C(C)(C)C)C2=NC(N[Si](C)(C)C(C)(C)C)=NC(=O)C2(O)N1[Si](C)(C)C(C)(C)C	4412.2	Standard polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,4TBDMS,isomer #14	CC(O[Si](C)(C)C(C)(C)C)C(O)C1CNC2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(=O)C2(O)N1[Si](C)(C)C(C)(C)C	3276.9	Semi standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,4TBDMS,isomer #14	CC(O[Si](C)(C)C(C)(C)C)C(O)C1CNC2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(=O)C2(O)N1[Si](C)(C)C(C)(C)C	3343.4	Standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,4TBDMS,isomer #14	CC(O[Si](C)(C)C(C)(C)C)C(O)C1CNC2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(=O)C2(O)N1[Si](C)(C)C(C)(C)C	4472.5	Standard polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,4TBDMS,isomer #15	CC(O)C(O[Si](C)(C)C(C)(C)C)C1CN([Si](C)(C)C(C)(C)C)C2=NC(N[Si](C)(C)C(C)(C)C)=NC(=O)C2(O[Si](C)(C)C(C)(C)C)N1	3238.5	Semi standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,4TBDMS,isomer #15	CC(O)C(O[Si](C)(C)C(C)(C)C)C1CN([Si](C)(C)C(C)(C)C)C2=NC(N[Si](C)(C)C(C)(C)C)=NC(=O)C2(O[Si](C)(C)C(C)(C)C)N1	3265.4	Standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,4TBDMS,isomer #15	CC(O)C(O[Si](C)(C)C(C)(C)C)C1CN([Si](C)(C)C(C)(C)C)C2=NC(N[Si](C)(C)C(C)(C)C)=NC(=O)C2(O[Si](C)(C)C(C)(C)C)N1	5166.8	Standard polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,4TBDMS,isomer #16	CC(O)C(O[Si](C)(C)C(C)(C)C)C1CNC2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(=O)C2(O[Si](C)(C)C(C)(C)C)N1	3257.8	Semi standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,4TBDMS,isomer #16	CC(O)C(O[Si](C)(C)C(C)(C)C)C1CNC2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(=O)C2(O[Si](C)(C)C(C)(C)C)N1	3221.2	Standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,4TBDMS,isomer #16	CC(O)C(O[Si](C)(C)C(C)(C)C)C1CNC2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(=O)C2(O[Si](C)(C)C(C)(C)C)N1	5174.4	Standard polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,4TBDMS,isomer #17	CC(O)C(O[Si](C)(C)C(C)(C)C)C1CNC2=NC(N[Si](C)(C)C(C)(C)C)=NC(=O)C2(O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3271.2	Semi standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,4TBDMS,isomer #17	CC(O)C(O[Si](C)(C)C(C)(C)C)C1CNC2=NC(N[Si](C)(C)C(C)(C)C)=NC(=O)C2(O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3336.4	Standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,4TBDMS,isomer #17	CC(O)C(O[Si](C)(C)C(C)(C)C)C1CNC2=NC(N[Si](C)(C)C(C)(C)C)=NC(=O)C2(O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	4900.6	Standard polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,4TBDMS,isomer #18	CC(O)C(O[Si](C)(C)C(C)(C)C)C1CN([Si](C)(C)C(C)(C)C)C2=NC(N)=NC(=O)C2(O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3254.2	Semi standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,4TBDMS,isomer #18	CC(O)C(O[Si](C)(C)C(C)(C)C)C1CN([Si](C)(C)C(C)(C)C)C2=NC(N)=NC(=O)C2(O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3341.9	Standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,4TBDMS,isomer #18	CC(O)C(O[Si](C)(C)C(C)(C)C)C1CN([Si](C)(C)C(C)(C)C)C2=NC(N)=NC(=O)C2(O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	4549.3	Standard polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,4TBDMS,isomer #19	CC(O)C(O[Si](C)(C)C(C)(C)C)C1CN([Si](C)(C)C(C)(C)C)C2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(=O)C2(O)N1	3217.6	Semi standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,4TBDMS,isomer #19	CC(O)C(O[Si](C)(C)C(C)(C)C)C1CN([Si](C)(C)C(C)(C)C)C2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(=O)C2(O)N1	3250.7	Standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,4TBDMS,isomer #19	CC(O)C(O[Si](C)(C)C(C)(C)C)C1CN([Si](C)(C)C(C)(C)C)C2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(=O)C2(O)N1	4505.0	Standard polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,4TBDMS,isomer #2	CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1CN([Si](C)(C)C(C)(C)C)C2=NC(N)=NC(=O)C2(O[Si](C)(C)C(C)(C)C)N1	3220.0	Semi standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,4TBDMS,isomer #2	CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1CN([Si](C)(C)C(C)(C)C)C2=NC(N)=NC(=O)C2(O[Si](C)(C)C(C)(C)C)N1	3218.5	Standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,4TBDMS,isomer #2	CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1CN([Si](C)(C)C(C)(C)C)C2=NC(N)=NC(=O)C2(O[Si](C)(C)C(C)(C)C)N1	4727.9	Standard polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,4TBDMS,isomer #20	CC(O)C(O[Si](C)(C)C(C)(C)C)C1CN([Si](C)(C)C(C)(C)C)C2=NC(N[Si](C)(C)C(C)(C)C)=NC(=O)C2(O)N1[Si](C)(C)C(C)(C)C	3261.5	Semi standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,4TBDMS,isomer #20	CC(O)C(O[Si](C)(C)C(C)(C)C)C1CN([Si](C)(C)C(C)(C)C)C2=NC(N[Si](C)(C)C(C)(C)C)=NC(=O)C2(O)N1[Si](C)(C)C(C)(C)C	3299.6	Standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,4TBDMS,isomer #20	CC(O)C(O[Si](C)(C)C(C)(C)C)C1CN([Si](C)(C)C(C)(C)C)C2=NC(N[Si](C)(C)C(C)(C)C)=NC(=O)C2(O)N1[Si](C)(C)C(C)(C)C	4396.8	Standard polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,4TBDMS,isomer #21	CC(O)C(O[Si](C)(C)C(C)(C)C)C1CNC2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(=O)C2(O)N1[Si](C)(C)C(C)(C)C	3252.8	Semi standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,4TBDMS,isomer #21	CC(O)C(O[Si](C)(C)C(C)(C)C)C1CNC2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(=O)C2(O)N1[Si](C)(C)C(C)(C)C	3334.6	Standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,4TBDMS,isomer #21	CC(O)C(O[Si](C)(C)C(C)(C)C)C1CNC2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(=O)C2(O)N1[Si](C)(C)C(C)(C)C	4463.9	Standard polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,4TBDMS,isomer #22	CC(O)C(O)C1CN([Si](C)(C)C(C)(C)C)C2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(=O)C2(O[Si](C)(C)C(C)(C)C)N1	3222.2	Semi standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,4TBDMS,isomer #22	CC(O)C(O)C1CN([Si](C)(C)C(C)(C)C)C2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(=O)C2(O[Si](C)(C)C(C)(C)C)N1	3295.8	Standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,4TBDMS,isomer #22	CC(O)C(O)C1CN([Si](C)(C)C(C)(C)C)C2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(=O)C2(O[Si](C)(C)C(C)(C)C)N1	4883.5	Standard polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,4TBDMS,isomer #23	CC(O)C(O)C1CN([Si](C)(C)C(C)(C)C)C2=NC(N[Si](C)(C)C(C)(C)C)=NC(=O)C2(O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3253.7	Semi standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,4TBDMS,isomer #23	CC(O)C(O)C1CN([Si](C)(C)C(C)(C)C)C2=NC(N[Si](C)(C)C(C)(C)C)=NC(=O)C2(O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3355.8	Standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,4TBDMS,isomer #23	CC(O)C(O)C1CN([Si](C)(C)C(C)(C)C)C2=NC(N[Si](C)(C)C(C)(C)C)=NC(=O)C2(O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	4565.1	Standard polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,4TBDMS,isomer #24	CC(O)C(O)C1CNC2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(=O)C2(O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3282.0	Semi standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,4TBDMS,isomer #24	CC(O)C(O)C1CNC2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(=O)C2(O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3365.0	Standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,4TBDMS,isomer #24	CC(O)C(O)C1CNC2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(=O)C2(O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	4590.1	Standard polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,4TBDMS,isomer #25	CC(O)C(O)C1CN([Si](C)(C)C(C)(C)C)C2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(=O)C2(O)N1[Si](C)(C)C(C)(C)C	3282.0	Semi standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,4TBDMS,isomer #25	CC(O)C(O)C1CN([Si](C)(C)C(C)(C)C)C2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(=O)C2(O)N1[Si](C)(C)C(C)(C)C	3360.5	Standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,4TBDMS,isomer #25	CC(O)C(O)C1CN([Si](C)(C)C(C)(C)C)C2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(=O)C2(O)N1[Si](C)(C)C(C)(C)C	4334.3	Standard polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,4TBDMS,isomer #3	CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1CNC2=NC(N)=NC(=O)C2(O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3310.7	Semi standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,4TBDMS,isomer #3	CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1CNC2=NC(N)=NC(=O)C2(O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3306.1	Standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,4TBDMS,isomer #3	CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1CNC2=NC(N)=NC(=O)C2(O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	4708.2	Standard polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,4TBDMS,isomer #4	CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1CN([Si](C)(C)C(C)(C)C)C2=NC(N[Si](C)(C)C(C)(C)C)=NC(=O)C2(O)N1	3195.5	Semi standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,4TBDMS,isomer #4	CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1CN([Si](C)(C)C(C)(C)C)C2=NC(N[Si](C)(C)C(C)(C)C)=NC(=O)C2(O)N1	3224.4	Standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,4TBDMS,isomer #4	CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1CN([Si](C)(C)C(C)(C)C)C2=NC(N[Si](C)(C)C(C)(C)C)=NC(=O)C2(O)N1	4648.9	Standard polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,4TBDMS,isomer #5	CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1CNC2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(=O)C2(O)N1	3209.9	Semi standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,4TBDMS,isomer #5	CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1CNC2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(=O)C2(O)N1	3226.7	Standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,4TBDMS,isomer #5	CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1CNC2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(=O)C2(O)N1	4677.4	Standard polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,4TBDMS,isomer #6	CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1CNC2=NC(N[Si](C)(C)C(C)(C)C)=NC(=O)C2(O)N1[Si](C)(C)C(C)(C)C	3268.5	Semi standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,4TBDMS,isomer #6	CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1CNC2=NC(N[Si](C)(C)C(C)(C)C)=NC(=O)C2(O)N1[Si](C)(C)C(C)(C)C	3322.8	Standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,4TBDMS,isomer #6	CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1CNC2=NC(N[Si](C)(C)C(C)(C)C)=NC(=O)C2(O)N1[Si](C)(C)C(C)(C)C	4596.2	Standard polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,4TBDMS,isomer #7	CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1CN([Si](C)(C)C(C)(C)C)C2=NC(N)=NC(=O)C2(O)N1[Si](C)(C)C(C)(C)C	3273.0	Semi standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,4TBDMS,isomer #7	CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1CN([Si](C)(C)C(C)(C)C)C2=NC(N)=NC(=O)C2(O)N1[Si](C)(C)C(C)(C)C	3303.3	Standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,4TBDMS,isomer #7	CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1CN([Si](C)(C)C(C)(C)C)C2=NC(N)=NC(=O)C2(O)N1[Si](C)(C)C(C)(C)C	4432.0	Standard polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,4TBDMS,isomer #8	CC(O[Si](C)(C)C(C)(C)C)C(O)C1CN([Si](C)(C)C(C)(C)C)C2=NC(N[Si](C)(C)C(C)(C)C)=NC(=O)C2(O[Si](C)(C)C(C)(C)C)N1	3223.9	Semi standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,4TBDMS,isomer #8	CC(O[Si](C)(C)C(C)(C)C)C(O)C1CN([Si](C)(C)C(C)(C)C)C2=NC(N[Si](C)(C)C(C)(C)C)=NC(=O)C2(O[Si](C)(C)C(C)(C)C)N1	3261.2	Standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,4TBDMS,isomer #8	CC(O[Si](C)(C)C(C)(C)C)C(O)C1CN([Si](C)(C)C(C)(C)C)C2=NC(N[Si](C)(C)C(C)(C)C)=NC(=O)C2(O[Si](C)(C)C(C)(C)C)N1	5175.9	Standard polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,4TBDMS,isomer #9	CC(O[Si](C)(C)C(C)(C)C)C(O)C1CNC2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(=O)C2(O[Si](C)(C)C(C)(C)C)N1	3251.9	Semi standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,4TBDMS,isomer #9	CC(O[Si](C)(C)C(C)(C)C)C(O)C1CNC2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(=O)C2(O[Si](C)(C)C(C)(C)C)N1	3219.6	Standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,4TBDMS,isomer #9	CC(O[Si](C)(C)C(C)(C)C)C(O)C1CNC2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(=O)C2(O[Si](C)(C)C(C)(C)C)N1	5175.8	Standard polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,5TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1CN([Si](C)(C)C(C)(C)C)C2=NC(N[Si](C)(C)C(C)(C)C)=NC(=O)C2(O[Si](C)(C)C(C)(C)C)N1	3387.3	Semi standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,5TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1CN([Si](C)(C)C(C)(C)C)C2=NC(N[Si](C)(C)C(C)(C)C)=NC(=O)C2(O[Si](C)(C)C(C)(C)C)N1	3421.9	Standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,5TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1CN([Si](C)(C)C(C)(C)C)C2=NC(N[Si](C)(C)C(C)(C)C)=NC(=O)C2(O[Si](C)(C)C(C)(C)C)N1	5034.7	Standard polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,5TBDMS,isomer #10	CC(O[Si](C)(C)C(C)(C)C)C(O)C1CNC2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(=O)C2(O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3479.6	Semi standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,5TBDMS,isomer #10	CC(O[Si](C)(C)C(C)(C)C)C(O)C1CNC2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(=O)C2(O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3492.7	Standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,5TBDMS,isomer #10	CC(O[Si](C)(C)C(C)(C)C)C(O)C1CNC2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(=O)C2(O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	4421.1	Standard polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,5TBDMS,isomer #11	CC(O[Si](C)(C)C(C)(C)C)C(O)C1CN([Si](C)(C)C(C)(C)C)C2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(=O)C2(O)N1[Si](C)(C)C(C)(C)C	3447.2	Semi standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,5TBDMS,isomer #11	CC(O[Si](C)(C)C(C)(C)C)C(O)C1CN([Si](C)(C)C(C)(C)C)C2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(=O)C2(O)N1[Si](C)(C)C(C)(C)C	3500.7	Standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,5TBDMS,isomer #11	CC(O[Si](C)(C)C(C)(C)C)C(O)C1CN([Si](C)(C)C(C)(C)C)C2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(=O)C2(O)N1[Si](C)(C)C(C)(C)C	4191.9	Standard polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,5TBDMS,isomer #12	CC(O)C(O[Si](C)(C)C(C)(C)C)C1CN([Si](C)(C)C(C)(C)C)C2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(=O)C2(O[Si](C)(C)C(C)(C)C)N1	3425.6	Semi standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,5TBDMS,isomer #12	CC(O)C(O[Si](C)(C)C(C)(C)C)C1CN([Si](C)(C)C(C)(C)C)C2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(=O)C2(O[Si](C)(C)C(C)(C)C)N1	3444.3	Standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,5TBDMS,isomer #12	CC(O)C(O[Si](C)(C)C(C)(C)C)C1CN([Si](C)(C)C(C)(C)C)C2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(=O)C2(O[Si](C)(C)C(C)(C)C)N1	4707.4	Standard polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,5TBDMS,isomer #13	CC(O)C(O[Si](C)(C)C(C)(C)C)C1CN([Si](C)(C)C(C)(C)C)C2=NC(N[Si](C)(C)C(C)(C)C)=NC(=O)C2(O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3443.9	Semi standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,5TBDMS,isomer #13	CC(O)C(O[Si](C)(C)C(C)(C)C)C1CN([Si](C)(C)C(C)(C)C)C2=NC(N[Si](C)(C)C(C)(C)C)=NC(=O)C2(O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3504.2	Standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,5TBDMS,isomer #13	CC(O)C(O[Si](C)(C)C(C)(C)C)C1CN([Si](C)(C)C(C)(C)C)C2=NC(N[Si](C)(C)C(C)(C)C)=NC(=O)C2(O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	4394.4	Standard polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,5TBDMS,isomer #14	CC(O)C(O[Si](C)(C)C(C)(C)C)C1CNC2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(=O)C2(O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3460.7	Semi standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,5TBDMS,isomer #14	CC(O)C(O[Si](C)(C)C(C)(C)C)C1CNC2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(=O)C2(O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3492.9	Standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,5TBDMS,isomer #14	CC(O)C(O[Si](C)(C)C(C)(C)C)C1CNC2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(=O)C2(O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	4420.9	Standard polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,5TBDMS,isomer #15	CC(O)C(O[Si](C)(C)C(C)(C)C)C1CN([Si](C)(C)C(C)(C)C)C2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(=O)C2(O)N1[Si](C)(C)C(C)(C)C	3439.7	Semi standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,5TBDMS,isomer #15	CC(O)C(O[Si](C)(C)C(C)(C)C)C1CN([Si](C)(C)C(C)(C)C)C2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(=O)C2(O)N1[Si](C)(C)C(C)(C)C	3501.8	Standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,5TBDMS,isomer #15	CC(O)C(O[Si](C)(C)C(C)(C)C)C1CN([Si](C)(C)C(C)(C)C)C2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(=O)C2(O)N1[Si](C)(C)C(C)(C)C	4172.9	Standard polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,5TBDMS,isomer #16	CC(O)C(O)C1CN([Si](C)(C)C(C)(C)C)C2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(=O)C2(O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3461.0	Semi standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,5TBDMS,isomer #16	CC(O)C(O)C1CN([Si](C)(C)C(C)(C)C)C2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(=O)C2(O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3557.9	Standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,5TBDMS,isomer #16	CC(O)C(O)C1CN([Si](C)(C)C(C)(C)C)C2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(=O)C2(O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	4172.0	Standard polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,5TBDMS,isomer #2	CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1CNC2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(=O)C2(O[Si](C)(C)C(C)(C)C)N1	3419.0	Semi standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,5TBDMS,isomer #2	CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1CNC2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(=O)C2(O[Si](C)(C)C(C)(C)C)N1	3357.9	Standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,5TBDMS,isomer #2	CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1CNC2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(=O)C2(O[Si](C)(C)C(C)(C)C)N1	5046.1	Standard polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,5TBDMS,isomer #3	CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1CNC2=NC(N[Si](C)(C)C(C)(C)C)=NC(=O)C2(O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3426.7	Semi standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,5TBDMS,isomer #3	CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1CNC2=NC(N[Si](C)(C)C(C)(C)C)=NC(=O)C2(O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3460.2	Standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,5TBDMS,isomer #3	CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1CNC2=NC(N[Si](C)(C)C(C)(C)C)=NC(=O)C2(O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	4737.7	Standard polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,5TBDMS,isomer #4	CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1CN([Si](C)(C)C(C)(C)C)C2=NC(N)=NC(=O)C2(O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3434.5	Semi standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,5TBDMS,isomer #4	CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1CN([Si](C)(C)C(C)(C)C)C2=NC(N)=NC(=O)C2(O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3488.8	Standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,5TBDMS,isomer #4	CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1CN([Si](C)(C)C(C)(C)C)C2=NC(N)=NC(=O)C2(O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	4483.0	Standard polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,5TBDMS,isomer #5	CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1CN([Si](C)(C)C(C)(C)C)C2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(=O)C2(O)N1	3380.8	Semi standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,5TBDMS,isomer #5	CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1CN([Si](C)(C)C(C)(C)C)C2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(=O)C2(O)N1	3396.8	Standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,5TBDMS,isomer #5	CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1CN([Si](C)(C)C(C)(C)C)C2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(=O)C2(O)N1	4353.3	Standard polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,5TBDMS,isomer #6	CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1CN([Si](C)(C)C(C)(C)C)C2=NC(N[Si](C)(C)C(C)(C)C)=NC(=O)C2(O)N1[Si](C)(C)C(C)(C)C	3409.5	Semi standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,5TBDMS,isomer #6	CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1CN([Si](C)(C)C(C)(C)C)C2=NC(N[Si](C)(C)C(C)(C)C)=NC(=O)C2(O)N1[Si](C)(C)C(C)(C)C	3451.4	Standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,5TBDMS,isomer #6	CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1CN([Si](C)(C)C(C)(C)C)C2=NC(N[Si](C)(C)C(C)(C)C)=NC(=O)C2(O)N1[Si](C)(C)C(C)(C)C	4260.1	Standard polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,5TBDMS,isomer #7	CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1CNC2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(=O)C2(O)N1[Si](C)(C)C(C)(C)C	3421.3	Semi standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,5TBDMS,isomer #7	CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1CNC2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(=O)C2(O)N1[Si](C)(C)C(C)(C)C	3466.5	Standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,5TBDMS,isomer #7	CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1CNC2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(=O)C2(O)N1[Si](C)(C)C(C)(C)C	4314.5	Standard polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,5TBDMS,isomer #8	CC(O[Si](C)(C)C(C)(C)C)C(O)C1CN([Si](C)(C)C(C)(C)C)C2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(=O)C2(O[Si](C)(C)C(C)(C)C)N1	3420.7	Semi standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,5TBDMS,isomer #8	CC(O[Si](C)(C)C(C)(C)C)C(O)C1CN([Si](C)(C)C(C)(C)C)C2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(=O)C2(O[Si](C)(C)C(C)(C)C)N1	3435.2	Standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,5TBDMS,isomer #8	CC(O[Si](C)(C)C(C)(C)C)C(O)C1CN([Si](C)(C)C(C)(C)C)C2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(=O)C2(O[Si](C)(C)C(C)(C)C)N1	4717.0	Standard polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,5TBDMS,isomer #9	CC(O[Si](C)(C)C(C)(C)C)C(O)C1CN([Si](C)(C)C(C)(C)C)C2=NC(N[Si](C)(C)C(C)(C)C)=NC(=O)C2(O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3438.9	Semi standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,5TBDMS,isomer #9	CC(O[Si](C)(C)C(C)(C)C)C(O)C1CN([Si](C)(C)C(C)(C)C)C2=NC(N[Si](C)(C)C(C)(C)C)=NC(=O)C2(O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3498.9	Standard non polar	33892256
4alpha-hydroxy-tetrahydrobiopterin,5TBDMS,isomer #9	CC(O[Si](C)(C)C(C)(C)C)C(O)C1CN([Si](C)(C)C(C)(C)C)C2=NC(N[Si](C)(C)C(C)(C)C)=NC(=O)C2(O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	4401.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4alpha-hydroxy-tetrahydrobiopterin GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-4930000000-89d1b72adfc56cf4e3fd	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4alpha-hydroxy-tetrahydrobiopterin GC-MS (3 TMS) - 70eV, Positive	splash10-0zfr-5293600000-e1bc928bae70ea520f93	2017-10-06	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4alpha-hydroxy-tetrahydrobiopterin 10V, Positive-QTOF	splash10-0a4l-0090000000-364ec2c50acd77d83ef0	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4alpha-hydroxy-tetrahydrobiopterin 20V, Positive-QTOF	splash10-00gl-0690000000-f15f00b5ba6b8f2959b9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4alpha-hydroxy-tetrahydrobiopterin 40V, Positive-QTOF	splash10-0005-9720000000-7a2198134bfe87159831	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4alpha-hydroxy-tetrahydrobiopterin 10V, Negative-QTOF	splash10-0bt9-2290000000-43723819afb4c98b5ceb	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4alpha-hydroxy-tetrahydrobiopterin 20V, Negative-QTOF	splash10-0006-9210000000-fa8eb33fdfed731f1c82	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4alpha-hydroxy-tetrahydrobiopterin 40V, Negative-QTOF	splash10-0006-9100000000-c550affb7745a16d59b4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4alpha-hydroxy-tetrahydrobiopterin 10V, Positive-QTOF	splash10-0a4i-0090000000-2e38d752208e421512bf	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4alpha-hydroxy-tetrahydrobiopterin 20V, Positive-QTOF	splash10-0a4l-0390000000-8910ee8de849000f68e5	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4alpha-hydroxy-tetrahydrobiopterin 40V, Positive-QTOF	splash10-014i-5900000000-b0f630ab5b90aa052132	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4alpha-hydroxy-tetrahydrobiopterin 10V, Negative-QTOF	splash10-0a4i-0090000000-195221ba76407cd71968	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4alpha-hydroxy-tetrahydrobiopterin 20V, Negative-QTOF	splash10-01ox-1690000000-492a38357ab54f3370a4	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4alpha-hydroxy-tetrahydrobiopterin 40V, Negative-QTOF	splash10-0296-9820000000-44ae87e7d45d04a8c51a	2021-10-21	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

FDB030533

KNApSAcK ID

Not Available

Chemspider ID

114908

KEGG Compound ID

Not Available

BioCyc ID

CPD-5881

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

129803

PDB ID

Not Available

ChEBI ID

15374

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 4alpha-hydroxy-tetrahydrobiopterin (HMDB0304198)

MOL for HMDB0304198 (4alpha-hydroxy-tetrahydrobiopterin)

3D MOL for HMDB0304198 (4alpha-hydroxy-tetrahydrobiopterin)

3D SDF for HMDB0304198 (4alpha-hydroxy-tetrahydrobiopterin)

3D-SDF for HMDB0304198 (4alpha-hydroxy-tetrahydrobiopterin)

PDB for HMDB0304198 (4alpha-hydroxy-tetrahydrobiopterin)

3D PDB for HMDB0304198 (4alpha-hydroxy-tetrahydrobiopterin)

SMILES for HMDB0304198 (4alpha-hydroxy-tetrahydrobiopterin)

INCHI for HMDB0304198 (4alpha-hydroxy-tetrahydrobiopterin)

Structure for HMDB0304198 (4alpha-hydroxy-tetrahydrobiopterin)

3D Structure for HMDB0304198 (4alpha-hydroxy-tetrahydrobiopterin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra