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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2021-09-14 14:58:44 UTC

HMDB ID

HMDB0000877

Secondary Accession Numbers

HMDB00877

Metabolite Identification

Common Name

Umanopterin

Description

Umanopterin 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. Umanopterin has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make umanopterin a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Umanopterin.

Structure

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

HMDB0000877
     RDKit          3D
Umanopterin
 29 30  0  0  0  0  0  0  0  0999 V2000
    5.5779    0.2516   -0.4706 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2508    0.0311   -0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2442    0.1083   -0.9040 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9680   -0.0925   -0.5193 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9314   -0.0297   -1.3531 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.2421   -0.9015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6320   -0.5273    0.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9809   -0.7618    0.9236 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1293   -0.0457    2.1310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1110   -0.4277    0.0214 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0420   -1.1081   -1.1592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2408    1.0730   -0.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3088    1.6758    1.1599 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4317   -0.5931    1.2592 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6953   -0.3923    0.8676 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7685   -0.4574    1.7319 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5304   -0.7183    2.9387 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0173   -0.2444    1.2715 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9395   -0.4110   -1.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1842    1.0175   -0.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1037    0.1822   -2.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0868   -0.1668   -1.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0549   -1.8419    1.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4360    0.6849    2.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0725   -0.7813    0.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4816   -0.6765   -1.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3408    1.5247   -0.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1764    1.3280   -0.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2193    1.6408    1.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
  7 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18  2  2  0
 15  4  1  0
  1 19  1  0
  1 20  1  0
  5 21  1  0
  6 22  1  0
  8 23  1  1
  9 24  1  0
 10 25  1  1
 11 26  1  0
 12 27  1  0
 12 28  1  0
 13 29  1  0
M  END


  Mrv1652303192023122D          

 18 19  0  0  0  0            999 V2000
 9998.202210001.2436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.053610000.4166    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.769310000.0020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10002.482910000.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.196610000.0020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.7693 9999.1780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.053610001.2416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.7733 9998.7604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.627210000.4122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6272 9998.7621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10000.3417 9999.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.3417 9999.9997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9161 9999.9997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.201710000.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.4871 9999.9996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9997.4871 9999.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2016 9998.7621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9161 9999.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  1  0  0  0
  3  4  1  0  0  0  0
  3  6  1  1  0  0  0
  4  5  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  1  0  0  0  0
 18 13  1  0  0  0  0
 12  9  1  0  0  0  0
 10 11  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 12  2  1  0  0  0  0
  1 14  2  0  0  0  0
 16  8  1  0  0  0  0
  9 13  2  0  0  0  0
 18 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0000877

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=NC(=O)C2=NC(=CNC2=N1)[C@@H](O)[C@H](O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C9H11N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h1,4,6,15-17H,2H2,(H3,10,11,13,14,18)/t4-,6-/m1/s1

> <INCHI_KEY>
BMQYVXCPAOLZOK-INEUFUBQSA-N

> <FORMULA>
C9H11N5O4

> <MOLECULAR_WEIGHT>
253.2147

> <EXACT_MASS>
253.081103865

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
23.367358971311564

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-6-[(1R,2R)-1,2,3-trihydroxypropyl]-4,8-dihydropteridin-4-one

> <ALOGPS_LOGP>
-1.90

> <JCHEM_LOGP>
-3.2496949546666665

> <ALOGPS_LOGS>
-2.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.941039152022071

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.181543502791532

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4072930384841507

> <JCHEM_POLAR_SURFACE_AREA>
152.89

> <JCHEM_REFRACTIVITY>
59.35480000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.20e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-6-[(1R,2R)-1,2,3-trihydroxypropyl]-8H-pteridin-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0000877
     RDKit          3D
Umanopterin
 29 30  0  0  0  0  0  0  0  0999 V2000
    5.5779    0.2516   -0.4706 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2508    0.0311   -0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2442    0.1083   -0.9040 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9680   -0.0925   -0.5193 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9314   -0.0297   -1.3531 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.2421   -0.9015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6320   -0.5273    0.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9809   -0.7618    0.9236 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1293   -0.0457    2.1310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1110   -0.4277    0.0214 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0420   -1.1081   -1.1592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2408    1.0730   -0.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3088    1.6758    1.1599 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4317   -0.5931    1.2592 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6953   -0.3923    0.8676 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7685   -0.4574    1.7319 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5304   -0.7183    2.9387 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0173   -0.2444    1.2715 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9395   -0.4110   -1.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1842    1.0175   -0.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1037    0.1822   -2.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0868   -0.1668   -1.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0549   -1.8419    1.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4360    0.6849    2.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0725   -0.7813    0.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4816   -0.6765   -1.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3408    1.5247   -0.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1764    1.3280   -0.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2193    1.6408    1.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
  7 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18  2  2  0
 15  4  1  0
  1 19  1  0
  1 20  1  0
  5 21  1  0
  6 22  1  0
  8 23  1  1
  9 24  1  0
 10 25  1  1
 11 26  1  0
 12 27  1  0
 12 28  1  0
 13 29  1  0
M  END

HEADER    PROTEIN                                 19-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-MAR-20         0                                  
HETATM    1  O   UNK     0    8663.3118668.988   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0    8668.6338667.444   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8669.9698666.670   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8671.3018667.444   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0    8672.6348666.670   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0    8669.9698665.132   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0    8668.6338668.984   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0    8660.6438664.353   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0    8665.9718667.436   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0    8665.9718664.356   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0    8667.3058665.126   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8667.3058666.666   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8664.6438666.666   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8663.3108667.436   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0    8661.9768666.666   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0    8661.9768665.126   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0    8663.3108664.356   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0    8664.6438665.126   0.000  0.00  0.00           C+0
CONECT    1   14                                                            
CONECT    2    3    7   12                                                  
CONECT    3    2    4    6                                                  
CONECT    4    3    5                                                       
CONECT    5    4                                                            
CONECT    6    3                                                            
CONECT    7    2                                                            
CONECT    8   16                                                            
CONECT    9   12   13                                                       
CONECT   10   11   18                                                       
CONECT   11   12   10                                                       
CONECT   12   11    9    2                                                  
CONECT   13   14   18    9                                                  
CONECT   14   13   15    1                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17    8                                                  
CONECT   17   16   18                                                       
CONECT   18   13   17   10                                                  
MASTER        0    0    0    0    0    0    0    0   18    0   38    0
END

COMPND    HMDB0000877
HETATM    1  N1  UNL     1       5.578   0.252  -0.471  1.00  0.00           N  
HETATM    2  C1  UNL     1       4.251   0.031  -0.011  1.00  0.00           C  
HETATM    3  N2  UNL     1       3.244   0.108  -0.904  1.00  0.00           N  
HETATM    4  C2  UNL     1       1.968  -0.092  -0.519  1.00  0.00           C  
HETATM    5  N3  UNL     1       0.931  -0.030  -1.353  1.00  0.00           N  
HETATM    6  C3  UNL     1      -0.330  -0.242  -0.902  1.00  0.00           C  
HETATM    7  C4  UNL     1      -0.632  -0.527   0.396  1.00  0.00           C  
HETATM    8  C5  UNL     1      -1.981  -0.762   0.924  1.00  0.00           C  
HETATM    9  O1  UNL     1      -2.129  -0.046   2.131  1.00  0.00           O  
HETATM   10  C6  UNL     1      -3.111  -0.428   0.021  1.00  0.00           C  
HETATM   11  O2  UNL     1      -3.042  -1.108  -1.159  1.00  0.00           O  
HETATM   12  C7  UNL     1      -3.241   1.073  -0.118  1.00  0.00           C  
HETATM   13  O3  UNL     1      -3.309   1.676   1.160  1.00  0.00           O  
HETATM   14  N4  UNL     1       0.432  -0.593   1.259  1.00  0.00           N  
HETATM   15  C8  UNL     1       1.695  -0.392   0.868  1.00  0.00           C  
HETATM   16  C9  UNL     1       2.768  -0.457   1.732  1.00  0.00           C  
HETATM   17  O4  UNL     1       2.530  -0.718   2.939  1.00  0.00           O  
HETATM   18  N5  UNL     1       4.017  -0.244   1.272  1.00  0.00           N  
HETATM   19  H1  UNL     1       5.939  -0.411  -1.192  1.00  0.00           H  
HETATM   20  H2  UNL     1       6.184   1.018  -0.131  1.00  0.00           H  
HETATM   21  H3  UNL     1       1.104   0.182  -2.344  1.00  0.00           H  
HETATM   22  H4  UNL     1      -1.087  -0.167  -1.656  1.00  0.00           H  
HETATM   23  H5  UNL     1      -2.055  -1.842   1.232  1.00  0.00           H  
HETATM   24  H6  UNL     1      -1.436   0.685   2.156  1.00  0.00           H  
HETATM   25  H7  UNL     1      -4.073  -0.781   0.519  1.00  0.00           H  
HETATM   26  H8  UNL     1      -3.482  -0.677  -1.927  1.00  0.00           H  
HETATM   27  H9  UNL     1      -2.341   1.525  -0.578  1.00  0.00           H  
HETATM   28  H10 UNL     1      -4.176   1.328  -0.658  1.00  0.00           H  
HETATM   29  H11 UNL     1      -4.219   1.641   1.530  1.00  0.00           H  
CONECT    1    2   19   20
CONECT    2    3   18   18
CONECT    3    4    4
CONECT    4    5   15
CONECT    5    6   21
CONECT    6    7    7   22
CONECT    7    8   14
CONECT    8    9   10   23
CONECT    9   24
CONECT   10   11   12   25
CONECT   11   26
CONECT   12   13   27   28
CONECT   13   29
CONECT   14   15   15
CONECT   15   16
CONECT   16   17   17   18
END

HMDB0000877
     RDKit          3D
Umanopterin
 29 30  0  0  0  0  0  0  0  0999 V2000
    5.5779    0.2516   -0.4706 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2508    0.0311   -0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2442    0.1083   -0.9040 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9680   -0.0925   -0.5193 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9314   -0.0297   -1.3531 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.2421   -0.9015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6320   -0.5273    0.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9809   -0.7618    0.9236 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1293   -0.0457    2.1310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1110   -0.4277    0.0214 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0420   -1.1081   -1.1592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2408    1.0730   -0.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3088    1.6758    1.1599 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4317   -0.5931    1.2592 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6953   -0.3923    0.8676 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7685   -0.4574    1.7319 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5304   -0.7183    2.9387 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0173   -0.2444    1.2715 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9395   -0.4110   -1.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1842    1.0175   -0.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1037    0.1822   -2.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0868   -0.1668   -1.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0549   -1.8419    1.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4360    0.6849    2.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0725   -0.7813    0.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4816   -0.6765   -1.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3408    1.5247   -0.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1764    1.3280   -0.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2193    1.6408    1.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
  7 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18  2  2  0
 15  4  1  0
  1 19  1  0
  1 20  1  0
  5 21  1  0
  6 22  1  0
  8 23  1  1
  9 24  1  0
 10 25  1  1
 11 26  1  0
 12 27  1  0
 12 28  1  0
 13 29  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-Amino-6-(1,2,3-trihydroxypropyl)-4(3H)-pteridinone	HMDB
Neopterin, (threo-D)-isomer	HMDB
Neopterin	HMDB
Neopterin, (r, r)-isomer	HMDB
Monapterin	HMDB
Neopterin, (erythro-D)-isomer	HMDB
2-Amino-6-[(1R,2R)-1,2,3-trihydroxypropyl]-4(3H)-pteridinone	HMDB
6-D-Threo-monapterin	HMDB
D-(-)-Monapterin	HMDB
D-6-(Threo-1',2',3'-trihydroxypropyl)pterin	HMDB
D-6-(Threo-1’,2’,3’-trihydroxypropyl)pterin	HMDB
D-Monapterin	HMDB
D-Threo-monapterin	HMDB
D-Threo-neopterin	HMDB
Umanopterin	MeSH

Chemical Formula

C₉H₁₁N₅O₄

Average Molecular Weight

253.2147

Monoisotopic Molecular Weight

253.081103865

IUPAC Name

2-amino-6-[(1R,2R)-1,2,3-trihydroxypropyl]-4,8-dihydropteridin-4-one

Traditional Name

2-amino-6-[(1R,2R)-1,2,3-trihydroxypropyl]-8H-pteridin-4-one

CAS Registry Number

10162-32-0

SMILES

NC1=NC(=O)C2=NC(=CNC2=N1)[C@@H](O)[C@H](O)CO

InChI Identifier

InChI=1S/C9H11N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h1,4,6,15-17H,2H2,(H3,10,11,13,14,18)/t4-,6-/m1/s1

InChI Key

BMQYVXCPAOLZOK-INEUFUBQSA-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
Aminopyrimidine
Pyrimidone
Pyrazine
Pyrimidine
Heteroaromatic compound
Vinylogous amide
Secondary alcohol
Polyol
Azacycle
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Primary amine
Primary alcohol
Alcohol
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Amine
Aromatic alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

neopterins (CHEBI:28670 )

Ontology

Not Available

Endogenous (HMDB: HMDB0000877)

Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

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
Water Solubility	7.35 g/L	ALOGPS
logP	-1.9	ALOGPS
logP	-3.2	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	8.18	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	152.89 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	59.35 m³·mol⁻¹	ChemAxon
Polarizability	23.37 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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
DeepCCS	[M+H]+	159.799	30932474
DeepCCS	[M-H]-	157.441	30932474
DeepCCS	[M-2H]-	191.035	30932474
DeepCCS	[M+Na]+	166.261	30932474
AllCCS	[M+H]+	155.3	32859911
AllCCS	[M+H-H2O]+	151.7	32859911
AllCCS	[M+NH4]+	158.7	32859911
AllCCS	[M+Na]+	159.7	32859911
AllCCS	[M-H]-	154.9	32859911
AllCCS	[M+Na-2H]-	154.6	32859911
AllCCS	[M+HCOO]-	154.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Umanopterin	NC1=NC(=O)C2=NC(=CNC2=N1)[C@@H](O)[C@H](O)CO	3320.7	Standard polar	33892256
Umanopterin	NC1=NC(=O)C2=NC(=CNC2=N1)[C@@H](O)[C@H](O)CO	2389.8	Standard non polar	33892256
Umanopterin	NC1=NC(=O)C2=NC(=CNC2=N1)[C@@H](O)[C@H](O)CO	2964.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Umanopterin,1TMS,isomer #1	C[Si](C)(C)O[C@H](C1=C[NH]C2=NC(N)=NC(=O)C2=N1)[C@H](O)CO	2635.2	Semi standard non polar	33892256
Umanopterin,1TMS,isomer #2	C[Si](C)(C)O[C@H](CO)[C@H](O)C1=C[NH]C2=NC(N)=NC(=O)C2=N1	2606.7	Semi standard non polar	33892256
Umanopterin,1TMS,isomer #3	C[Si](C)(C)OC[C@@H](O)[C@H](O)C1=C[NH]C2=NC(N)=NC(=O)C2=N1	2608.9	Semi standard non polar	33892256
Umanopterin,1TMS,isomer #4	C[Si](C)(C)NC1=NC(=O)C2=NC([C@@H](O)[C@H](O)CO)=C[NH]C2=N1	2703.2	Semi standard non polar	33892256
Umanopterin,1TMS,isomer #5	C[Si](C)(C)N1C=C([C@@H](O)[C@H](O)CO)N=C2C1=NC(N)=NC2=O	2658.1	Semi standard non polar	33892256
Umanopterin,2TMS,isomer #1	C[Si](C)(C)O[C@H](CO)[C@H](O[Si](C)(C)C)C1=C[NH]C2=NC(N)=NC(=O)C2=N1	2506.2	Semi standard non polar	33892256
Umanopterin,2TMS,isomer #10	C[Si](C)(C)N(C1=NC(=O)C2=NC([C@@H](O)[C@H](O)CO)=C[NH]C2=N1)[Si](C)(C)C	2581.4	Semi standard non polar	33892256
Umanopterin,2TMS,isomer #11	C[Si](C)(C)NC1=NC(=O)C2=NC([C@@H](O)[C@H](O)CO)=CN([Si](C)(C)C)C2=N1	2681.7	Semi standard non polar	33892256
Umanopterin,2TMS,isomer #2	C[Si](C)(C)OC[C@@H](O)[C@H](O[Si](C)(C)C)C1=C[NH]C2=NC(N)=NC(=O)C2=N1	2537.4	Semi standard non polar	33892256
Umanopterin,2TMS,isomer #3	C[Si](C)(C)NC1=NC(=O)C2=NC([C@@H](O[Si](C)(C)C)[C@H](O)CO)=C[NH]C2=N1	2532.2	Semi standard non polar	33892256
Umanopterin,2TMS,isomer #4	C[Si](C)(C)O[C@H](C1=CN([Si](C)(C)C)C2=NC(N)=NC(=O)C2=N1)[C@H](O)CO	2562.8	Semi standard non polar	33892256
Umanopterin,2TMS,isomer #5	C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@H](O)C1=C[NH]C2=NC(N)=NC(=O)C2=N1	2540.8	Semi standard non polar	33892256
Umanopterin,2TMS,isomer #6	C[Si](C)(C)NC1=NC(=O)C2=NC([C@@H](O)[C@@H](CO)O[Si](C)(C)C)=C[NH]C2=N1	2523.4	Semi standard non polar	33892256
Umanopterin,2TMS,isomer #7	C[Si](C)(C)O[C@H](CO)[C@H](O)C1=CN([Si](C)(C)C)C2=NC(N)=NC(=O)C2=N1	2544.6	Semi standard non polar	33892256
Umanopterin,2TMS,isomer #8	C[Si](C)(C)NC1=NC(=O)C2=NC([C@@H](O)[C@H](O)CO[Si](C)(C)C)=C[NH]C2=N1	2558.5	Semi standard non polar	33892256
Umanopterin,2TMS,isomer #9	C[Si](C)(C)OC[C@@H](O)[C@H](O)C1=CN([Si](C)(C)C)C2=NC(N)=NC(=O)C2=N1	2584.8	Semi standard non polar	33892256
Umanopterin,3TMS,isomer #1	C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C1=C[NH]C2=NC(N)=NC(=O)C2=N1	2512.4	Semi standard non polar	33892256
Umanopterin,3TMS,isomer #10	C[Si](C)(C)O[C@H](CO)[C@H](O)C1=C[NH]C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2=N1	2486.1	Semi standard non polar	33892256
Umanopterin,3TMS,isomer #11	C[Si](C)(C)NC1=NC(=O)C2=NC([C@@H](O)[C@@H](CO)O[Si](C)(C)C)=CN([Si](C)(C)C)C2=N1	2585.0	Semi standard non polar	33892256
Umanopterin,3TMS,isomer #12	C[Si](C)(C)OC[C@@H](O)[C@H](O)C1=C[NH]C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2=N1	2506.9	Semi standard non polar	33892256
Umanopterin,3TMS,isomer #13	C[Si](C)(C)NC1=NC(=O)C2=NC([C@@H](O)[C@H](O)CO[Si](C)(C)C)=CN([Si](C)(C)C)C2=N1	2621.4	Semi standard non polar	33892256
Umanopterin,3TMS,isomer #14	C[Si](C)(C)N(C1=NC(=O)C2=NC([C@@H](O)[C@H](O)CO)=CN([Si](C)(C)C)C2=N1)[Si](C)(C)C	2646.4	Semi standard non polar	33892256
Umanopterin,3TMS,isomer #2	C[Si](C)(C)NC1=NC(=O)C2=NC([C@@H](O[Si](C)(C)C)[C@@H](CO)O[Si](C)(C)C)=C[NH]C2=N1	2490.0	Semi standard non polar	33892256
Umanopterin,3TMS,isomer #3	C[Si](C)(C)O[C@H](CO)[C@H](O[Si](C)(C)C)C1=CN([Si](C)(C)C)C2=NC(N)=NC(=O)C2=N1	2520.1	Semi standard non polar	33892256
Umanopterin,3TMS,isomer #4	C[Si](C)(C)NC1=NC(=O)C2=NC([C@@H](O[Si](C)(C)C)[C@H](O)CO[Si](C)(C)C)=C[NH]C2=N1	2492.5	Semi standard non polar	33892256
Umanopterin,3TMS,isomer #5	C[Si](C)(C)OC[C@@H](O)[C@H](O[Si](C)(C)C)C1=CN([Si](C)(C)C)C2=NC(N)=NC(=O)C2=N1	2538.2	Semi standard non polar	33892256
Umanopterin,3TMS,isomer #6	C[Si](C)(C)O[C@H](C1=C[NH]C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2=N1)[C@H](O)CO	2480.0	Semi standard non polar	33892256
Umanopterin,3TMS,isomer #7	C[Si](C)(C)NC1=NC(=O)C2=NC([C@@H](O[Si](C)(C)C)[C@H](O)CO)=CN([Si](C)(C)C)C2=N1	2587.5	Semi standard non polar	33892256
Umanopterin,3TMS,isomer #8	C[Si](C)(C)NC1=NC(=O)C2=NC([C@@H](O)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C)=C[NH]C2=N1	2504.4	Semi standard non polar	33892256
Umanopterin,3TMS,isomer #9	C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@H](O)C1=CN([Si](C)(C)C)C2=NC(N)=NC(=O)C2=N1	2550.7	Semi standard non polar	33892256
Umanopterin,4TMS,isomer #1	C[Si](C)(C)NC1=NC(=O)C2=NC([C@@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C)=C[NH]C2=N1	2535.0	Semi standard non polar	33892256
Umanopterin,4TMS,isomer #1	C[Si](C)(C)NC1=NC(=O)C2=NC([C@@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C)=C[NH]C2=N1	2669.8	Standard non polar	33892256
Umanopterin,4TMS,isomer #1	C[Si](C)(C)NC1=NC(=O)C2=NC([C@@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C)=C[NH]C2=N1	3795.6	Standard polar	33892256
Umanopterin,4TMS,isomer #10	C[Si](C)(C)O[C@H](CO)[C@H](O)C1=CN([Si](C)(C)C)C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2=N1	2615.2	Semi standard non polar	33892256
Umanopterin,4TMS,isomer #10	C[Si](C)(C)O[C@H](CO)[C@H](O)C1=CN([Si](C)(C)C)C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2=N1	2889.8	Standard non polar	33892256
Umanopterin,4TMS,isomer #10	C[Si](C)(C)O[C@H](CO)[C@H](O)C1=CN([Si](C)(C)C)C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2=N1	3592.6	Standard polar	33892256
Umanopterin,4TMS,isomer #11	C[Si](C)(C)OC[C@@H](O)[C@H](O)C1=CN([Si](C)(C)C)C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2=N1	2634.2	Semi standard non polar	33892256
Umanopterin,4TMS,isomer #11	C[Si](C)(C)OC[C@@H](O)[C@H](O)C1=CN([Si](C)(C)C)C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2=N1	2959.2	Standard non polar	33892256
Umanopterin,4TMS,isomer #11	C[Si](C)(C)OC[C@@H](O)[C@H](O)C1=CN([Si](C)(C)C)C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2=N1	3636.6	Standard polar	33892256
Umanopterin,4TMS,isomer #2	C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C1=CN([Si](C)(C)C)C2=NC(N)=NC(=O)C2=N1	2537.4	Semi standard non polar	33892256
Umanopterin,4TMS,isomer #2	C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C1=CN([Si](C)(C)C)C2=NC(N)=NC(=O)C2=N1	2648.5	Standard non polar	33892256
Umanopterin,4TMS,isomer #2	C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C1=CN([Si](C)(C)C)C2=NC(N)=NC(=O)C2=N1	3770.0	Standard polar	33892256
Umanopterin,4TMS,isomer #3	C[Si](C)(C)O[C@H](CO)[C@H](O[Si](C)(C)C)C1=C[NH]C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2=N1	2528.0	Semi standard non polar	33892256
Umanopterin,4TMS,isomer #3	C[Si](C)(C)O[C@H](CO)[C@H](O[Si](C)(C)C)C1=C[NH]C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2=N1	2792.2	Standard non polar	33892256
Umanopterin,4TMS,isomer #3	C[Si](C)(C)O[C@H](CO)[C@H](O[Si](C)(C)C)C1=C[NH]C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2=N1	3519.6	Standard polar	33892256
Umanopterin,4TMS,isomer #4	C[Si](C)(C)NC1=NC(=O)C2=NC([C@@H](O[Si](C)(C)C)[C@@H](CO)O[Si](C)(C)C)=CN([Si](C)(C)C)C2=N1	2601.8	Semi standard non polar	33892256
Umanopterin,4TMS,isomer #4	C[Si](C)(C)NC1=NC(=O)C2=NC([C@@H](O[Si](C)(C)C)[C@@H](CO)O[Si](C)(C)C)=CN([Si](C)(C)C)C2=N1	2701.3	Standard non polar	33892256
Umanopterin,4TMS,isomer #4	C[Si](C)(C)NC1=NC(=O)C2=NC([C@@H](O[Si](C)(C)C)[C@@H](CO)O[Si](C)(C)C)=CN([Si](C)(C)C)C2=N1	3671.4	Standard polar	33892256
Umanopterin,4TMS,isomer #5	C[Si](C)(C)OC[C@@H](O)[C@H](O[Si](C)(C)C)C1=C[NH]C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2=N1	2526.3	Semi standard non polar	33892256
Umanopterin,4TMS,isomer #5	C[Si](C)(C)OC[C@@H](O)[C@H](O[Si](C)(C)C)C1=C[NH]C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2=N1	2827.6	Standard non polar	33892256
Umanopterin,4TMS,isomer #5	C[Si](C)(C)OC[C@@H](O)[C@H](O[Si](C)(C)C)C1=C[NH]C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2=N1	3532.1	Standard polar	33892256
Umanopterin,4TMS,isomer #6	C[Si](C)(C)NC1=NC(=O)C2=NC([C@@H](O[Si](C)(C)C)[C@H](O)CO[Si](C)(C)C)=CN([Si](C)(C)C)C2=N1	2594.2	Semi standard non polar	33892256
Umanopterin,4TMS,isomer #6	C[Si](C)(C)NC1=NC(=O)C2=NC([C@@H](O[Si](C)(C)C)[C@H](O)CO[Si](C)(C)C)=CN([Si](C)(C)C)C2=N1	2726.9	Standard non polar	33892256
Umanopterin,4TMS,isomer #6	C[Si](C)(C)NC1=NC(=O)C2=NC([C@@H](O[Si](C)(C)C)[C@H](O)CO[Si](C)(C)C)=CN([Si](C)(C)C)C2=N1	3686.8	Standard polar	33892256
Umanopterin,4TMS,isomer #7	C[Si](C)(C)O[C@H](C1=CN([Si](C)(C)C)C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2=N1)[C@H](O)CO	2616.3	Semi standard non polar	33892256
Umanopterin,4TMS,isomer #7	C[Si](C)(C)O[C@H](C1=CN([Si](C)(C)C)C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2=N1)[C@H](O)CO	2878.5	Standard non polar	33892256
Umanopterin,4TMS,isomer #7	C[Si](C)(C)O[C@H](C1=CN([Si](C)(C)C)C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2=N1)[C@H](O)CO	3613.0	Standard polar	33892256
Umanopterin,4TMS,isomer #8	C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@H](O)C1=C[NH]C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2=N1	2521.8	Semi standard non polar	33892256
Umanopterin,4TMS,isomer #8	C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@H](O)C1=C[NH]C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2=N1	2849.1	Standard non polar	33892256
Umanopterin,4TMS,isomer #8	C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@H](O)C1=C[NH]C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2=N1	3565.8	Standard polar	33892256
Umanopterin,4TMS,isomer #9	C[Si](C)(C)NC1=NC(=O)C2=NC([C@@H](O)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C)=CN([Si](C)(C)C)C2=N1	2603.9	Semi standard non polar	33892256
Umanopterin,4TMS,isomer #9	C[Si](C)(C)NC1=NC(=O)C2=NC([C@@H](O)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C)=CN([Si](C)(C)C)C2=N1	2758.0	Standard non polar	33892256
Umanopterin,4TMS,isomer #9	C[Si](C)(C)NC1=NC(=O)C2=NC([C@@H](O)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C)=CN([Si](C)(C)C)C2=N1	3728.5	Standard polar	33892256
Umanopterin,5TMS,isomer #1	C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C1=C[NH]C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2=N1	2603.0	Semi standard non polar	33892256
Umanopterin,5TMS,isomer #1	C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C1=C[NH]C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2=N1	2771.9	Standard non polar	33892256
Umanopterin,5TMS,isomer #1	C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C1=C[NH]C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2=N1	3348.1	Standard polar	33892256
Umanopterin,5TMS,isomer #2	C[Si](C)(C)NC1=NC(=O)C2=NC([C@@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C)=CN([Si](C)(C)C)C2=N1	2661.1	Semi standard non polar	33892256
Umanopterin,5TMS,isomer #2	C[Si](C)(C)NC1=NC(=O)C2=NC([C@@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C)=CN([Si](C)(C)C)C2=N1	2688.4	Standard non polar	33892256
Umanopterin,5TMS,isomer #2	C[Si](C)(C)NC1=NC(=O)C2=NC([C@@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C)=CN([Si](C)(C)C)C2=N1	3482.5	Standard polar	33892256
Umanopterin,5TMS,isomer #3	C[Si](C)(C)O[C@H](CO)[C@H](O[Si](C)(C)C)C1=CN([Si](C)(C)C)C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2=N1	2674.7	Semi standard non polar	33892256
Umanopterin,5TMS,isomer #3	C[Si](C)(C)O[C@H](CO)[C@H](O[Si](C)(C)C)C1=CN([Si](C)(C)C)C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2=N1	2838.2	Standard non polar	33892256
Umanopterin,5TMS,isomer #3	C[Si](C)(C)O[C@H](CO)[C@H](O[Si](C)(C)C)C1=CN([Si](C)(C)C)C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2=N1	3343.3	Standard polar	33892256
Umanopterin,5TMS,isomer #4	C[Si](C)(C)OC[C@@H](O)[C@H](O[Si](C)(C)C)C1=CN([Si](C)(C)C)C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2=N1	2667.6	Semi standard non polar	33892256
Umanopterin,5TMS,isomer #4	C[Si](C)(C)OC[C@@H](O)[C@H](O[Si](C)(C)C)C1=CN([Si](C)(C)C)C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2=N1	2859.3	Standard non polar	33892256
Umanopterin,5TMS,isomer #4	C[Si](C)(C)OC[C@@H](O)[C@H](O[Si](C)(C)C)C1=CN([Si](C)(C)C)C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2=N1	3352.6	Standard polar	33892256
Umanopterin,5TMS,isomer #5	C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@H](O)C1=CN([Si](C)(C)C)C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2=N1	2662.9	Semi standard non polar	33892256
Umanopterin,5TMS,isomer #5	C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@H](O)C1=CN([Si](C)(C)C)C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2=N1	2881.0	Standard non polar	33892256
Umanopterin,5TMS,isomer #5	C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@H](O)C1=CN([Si](C)(C)C)C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2=N1	3386.3	Standard polar	33892256
Umanopterin,6TMS,isomer #1	C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C1=CN([Si](C)(C)C)C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2=N1	2745.8	Semi standard non polar	33892256
Umanopterin,6TMS,isomer #1	C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C1=CN([Si](C)(C)C)C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2=N1	2824.9	Standard non polar	33892256
Umanopterin,6TMS,isomer #1	C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C1=CN([Si](C)(C)C)C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2=N1	3214.4	Standard polar	33892256
Umanopterin,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H](C1=C[NH]C2=NC(N)=NC(=O)C2=N1)[C@H](O)CO	2852.9	Semi standard non polar	33892256
Umanopterin,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@H](CO)[C@H](O)C1=C[NH]C2=NC(N)=NC(=O)C2=N1	2809.5	Semi standard non polar	33892256
Umanopterin,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@@H](O)[C@H](O)C1=C[NH]C2=NC(N)=NC(=O)C2=N1	2833.4	Semi standard non polar	33892256
Umanopterin,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC(=O)C2=NC([C@@H](O)[C@H](O)CO)=C[NH]C2=N1	2870.4	Semi standard non polar	33892256
Umanopterin,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N1C=C([C@@H](O)[C@H](O)CO)N=C2C1=NC(N)=NC2=O	2912.0	Semi standard non polar	33892256
Umanopterin,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H](CO)[C@H](O[Si](C)(C)C(C)(C)C)C1=C[NH]C2=NC(N)=NC(=O)C2=N1	2920.7	Semi standard non polar	33892256
Umanopterin,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N(C1=NC(=O)C2=NC([C@@H](O)[C@H](O)CO)=C[NH]C2=N1)[Si](C)(C)C(C)(C)C	2957.9	Semi standard non polar	33892256
Umanopterin,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC1=NC(=O)C2=NC([C@@H](O)[C@H](O)CO)=CN([Si](C)(C)C(C)(C)C)C2=N1	3081.0	Semi standard non polar	33892256
Umanopterin,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)C1=C[NH]C2=NC(N)=NC(=O)C2=N1	2961.6	Semi standard non polar	33892256
Umanopterin,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC(=O)C2=NC([C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO)=C[NH]C2=N1	2913.0	Semi standard non polar	33892256
Umanopterin,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@H](C1=CN([Si](C)(C)C(C)(C)C)C2=NC(N)=NC(=O)C2=N1)[C@H](O)CO	3030.4	Semi standard non polar	33892256
Umanopterin,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)C1=C[NH]C2=NC(N)=NC(=O)C2=N1	2960.6	Semi standard non polar	33892256
Umanopterin,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=NC(=O)C2=NC([C@@H](O)[C@@H](CO)O[Si](C)(C)C(C)(C)C)=C[NH]C2=N1	2881.7	Semi standard non polar	33892256
Umanopterin,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)O[C@H](CO)[C@H](O)C1=CN([Si](C)(C)C(C)(C)C)C2=NC(N)=NC(=O)C2=N1	3008.5	Semi standard non polar	33892256
Umanopterin,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC1=NC(=O)C2=NC([C@@H](O)[C@H](O)CO[Si](C)(C)C(C)(C)C)=C[NH]C2=N1	2922.3	Semi standard non polar	33892256
Umanopterin,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC[C@@H](O)[C@H](O)C1=CN([Si](C)(C)C(C)(C)C)C2=NC(N)=NC(=O)C2=N1	3036.0	Semi standard non polar	33892256
Umanopterin,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C1=C[NH]C2=NC(N)=NC(=O)C2=N1	3110.7	Semi standard non polar	33892256
Umanopterin,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)O[C@H](CO)[C@H](O)C1=C[NH]C2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(=O)C2=N1	3050.4	Semi standard non polar	33892256
Umanopterin,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC1=NC(=O)C2=NC([C@@H](O)[C@@H](CO)O[Si](C)(C)C(C)(C)C)=CN([Si](C)(C)C(C)(C)C)C2=N1	3181.2	Semi standard non polar	33892256
Umanopterin,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC[C@@H](O)[C@H](O)C1=C[NH]C2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(=O)C2=N1	3068.6	Semi standard non polar	33892256
Umanopterin,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC1=NC(=O)C2=NC([C@@H](O)[C@H](O)CO[Si](C)(C)C(C)(C)C)=CN([Si](C)(C)C(C)(C)C)C2=N1	3213.5	Semi standard non polar	33892256
Umanopterin,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N(C1=NC(=O)C2=NC([C@@H](O)[C@H](O)CO)=CN([Si](C)(C)C(C)(C)C)C2=N1)[Si](C)(C)C(C)(C)C	3236.1	Semi standard non polar	33892256
Umanopterin,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC(=O)C2=NC([C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[Si](C)(C)C(C)(C)C)=C[NH]C2=N1	3046.8	Semi standard non polar	33892256
Umanopterin,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@H](CO)[C@H](O[Si](C)(C)C(C)(C)C)C1=CN([Si](C)(C)C(C)(C)C)C2=NC(N)=NC(=O)C2=N1	3122.4	Semi standard non polar	33892256
Umanopterin,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC(=O)C2=NC([C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO[Si](C)(C)C(C)(C)C)=C[NH]C2=N1	3061.3	Semi standard non polar	33892256
Umanopterin,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)C1=CN([Si](C)(C)C(C)(C)C)C2=NC(N)=NC(=O)C2=N1	3134.8	Semi standard non polar	33892256
Umanopterin,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@H](C1=C[NH]C2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(=O)C2=N1)[C@H](O)CO	3085.1	Semi standard non polar	33892256
Umanopterin,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC(=O)C2=NC([C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO)=CN([Si](C)(C)C(C)(C)C)C2=N1	3200.6	Semi standard non polar	33892256
Umanopterin,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC1=NC(=O)C2=NC([C@@H](O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=C[NH]C2=N1	3056.7	Semi standard non polar	33892256
Umanopterin,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)C1=CN([Si](C)(C)C(C)(C)C)C2=NC(N)=NC(=O)C2=N1	3147.9	Semi standard non polar	33892256
Umanopterin,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC(=O)C2=NC([C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=C[NH]C2=N1	3258.5	Semi standard non polar	33892256
Umanopterin,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC(=O)C2=NC([C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=C[NH]C2=N1	3479.0	Standard non polar	33892256
Umanopterin,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC(=O)C2=NC([C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=C[NH]C2=N1	3918.0	Standard polar	33892256
Umanopterin,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)O[C@H](CO)[C@H](O)C1=CN([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=N1	3371.7	Semi standard non polar	33892256
Umanopterin,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)O[C@H](CO)[C@H](O)C1=CN([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=N1	3608.0	Standard non polar	33892256
Umanopterin,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)O[C@H](CO)[C@H](O)C1=CN([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=N1	3728.5	Standard polar	33892256
Umanopterin,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC[C@@H](O)[C@H](O)C1=CN([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=N1	3365.9	Semi standard non polar	33892256
Umanopterin,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC[C@@H](O)[C@H](O)C1=CN([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=N1	3646.3	Standard non polar	33892256
Umanopterin,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC[C@@H](O)[C@H](O)C1=CN([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=N1	3766.3	Standard polar	33892256
Umanopterin,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C1=CN([Si](C)(C)C(C)(C)C)C2=NC(N)=NC(=O)C2=N1	3328.2	Semi standard non polar	33892256
Umanopterin,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C1=CN([Si](C)(C)C(C)(C)C)C2=NC(N)=NC(=O)C2=N1	3412.5	Standard non polar	33892256
Umanopterin,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C1=CN([Si](C)(C)C(C)(C)C)C2=NC(N)=NC(=O)C2=N1	3889.2	Standard polar	33892256
Umanopterin,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@H](CO)[C@H](O[Si](C)(C)C(C)(C)C)C1=C[NH]C2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(=O)C2=N1	3247.1	Semi standard non polar	33892256
Umanopterin,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@H](CO)[C@H](O[Si](C)(C)C(C)(C)C)C1=C[NH]C2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(=O)C2=N1	3564.4	Standard non polar	33892256
Umanopterin,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@H](CO)[C@H](O[Si](C)(C)C(C)(C)C)C1=C[NH]C2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(=O)C2=N1	3686.6	Standard polar	33892256
Umanopterin,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC(=O)C2=NC([C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[Si](C)(C)C(C)(C)C)=CN([Si](C)(C)C(C)(C)C)C2=N1	3380.7	Semi standard non polar	33892256
Umanopterin,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC(=O)C2=NC([C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[Si](C)(C)C(C)(C)C)=CN([Si](C)(C)C(C)(C)C)C2=N1	3524.7	Standard non polar	33892256
Umanopterin,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC(=O)C2=NC([C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[Si](C)(C)C(C)(C)C)=CN([Si](C)(C)C(C)(C)C)C2=N1	3802.7	Standard polar	33892256
Umanopterin,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)C1=C[NH]C2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(=O)C2=N1	3255.0	Semi standard non polar	33892256
Umanopterin,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)C1=C[NH]C2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(=O)C2=N1	3590.2	Standard non polar	33892256
Umanopterin,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)C1=C[NH]C2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(=O)C2=N1	3704.5	Standard polar	33892256
Umanopterin,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=NC(=O)C2=NC([C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO[Si](C)(C)C(C)(C)C)=CN([Si](C)(C)C(C)(C)C)C2=N1	3380.4	Semi standard non polar	33892256
Umanopterin,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=NC(=O)C2=NC([C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO[Si](C)(C)C(C)(C)C)=CN([Si](C)(C)C(C)(C)C)C2=N1	3551.0	Standard non polar	33892256
Umanopterin,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=NC(=O)C2=NC([C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO[Si](C)(C)C(C)(C)C)=CN([Si](C)(C)C(C)(C)C)C2=N1	3822.9	Standard polar	33892256
Umanopterin,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)O[C@H](C1=CN([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=N1)[C@H](O)CO	3379.6	Semi standard non polar	33892256
Umanopterin,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)O[C@H](C1=CN([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=N1)[C@H](O)CO	3607.9	Standard non polar	33892256
Umanopterin,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)O[C@H](C1=CN([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=N1)[C@H](O)CO	3737.8	Standard polar	33892256
Umanopterin,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)C1=C[NH]C2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(=O)C2=N1	3241.7	Semi standard non polar	33892256
Umanopterin,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)C1=C[NH]C2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(=O)C2=N1	3588.1	Standard non polar	33892256
Umanopterin,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)C1=C[NH]C2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(=O)C2=N1	3717.5	Standard polar	33892256
Umanopterin,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC1=NC(=O)C2=NC([C@@H](O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CN([Si](C)(C)C(C)(C)C)C2=N1	3379.0	Semi standard non polar	33892256
Umanopterin,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC1=NC(=O)C2=NC([C@@H](O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CN([Si](C)(C)C(C)(C)C)C2=N1	3548.8	Standard non polar	33892256
Umanopterin,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC1=NC(=O)C2=NC([C@@H](O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CN([Si](C)(C)C(C)(C)C)C2=N1	3843.1	Standard polar	33892256
Umanopterin,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C1=C[NH]C2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(=O)C2=N1	3444.5	Semi standard non polar	33892256
Umanopterin,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C1=C[NH]C2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(=O)C2=N1	3691.4	Standard non polar	33892256
Umanopterin,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C1=C[NH]C2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(=O)C2=N1	3639.9	Standard polar	33892256
Umanopterin,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC(=O)C2=NC([C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CN([Si](C)(C)C(C)(C)C)C2=N1	3565.1	Semi standard non polar	33892256
Umanopterin,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC(=O)C2=NC([C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CN([Si](C)(C)C(C)(C)C)C2=N1	3646.6	Standard non polar	33892256
Umanopterin,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC(=O)C2=NC([C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CN([Si](C)(C)C(C)(C)C)C2=N1	3784.1	Standard polar	33892256
Umanopterin,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@H](CO)[C@H](O[Si](C)(C)C(C)(C)C)C1=CN([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=N1	3558.3	Semi standard non polar	33892256
Umanopterin,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@H](CO)[C@H](O[Si](C)(C)C(C)(C)C)C1=CN([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=N1	3731.4	Standard non polar	33892256
Umanopterin,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@H](CO)[C@H](O[Si](C)(C)C(C)(C)C)C1=CN([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=N1	3624.8	Standard polar	33892256
Umanopterin,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)C1=CN([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=N1	3560.1	Semi standard non polar	33892256
Umanopterin,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)C1=CN([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=N1	3749.3	Standard non polar	33892256
Umanopterin,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)C1=CN([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=N1	3642.7	Standard polar	33892256
Umanopterin,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)C1=CN([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=N1	3552.6	Semi standard non polar	33892256
Umanopterin,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)C1=CN([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=N1	3757.3	Standard non polar	33892256
Umanopterin,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)C1=CN([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=N1	3661.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Umanopterin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-3920000000-fb3def632ffc8c7d31a1	2017-08-28	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Umanopterin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Umanopterin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Umanopterin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Umanopterin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Umanopterin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Umanopterin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Umanopterin GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Umanopterin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Umanopterin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Umanopterin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Umanopterin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Umanopterin GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Umanopterin GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Umanopterin GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Umanopterin GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Umanopterin GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Umanopterin GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Umanopterin GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Umanopterin GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Umanopterin GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Umanopterin GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Umanopterin GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Umanopterin GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Umanopterin GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-11-06	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 - Umanopterin 10V, Positive-QTOF	splash10-0udi-0090000000-b57d14a14630ec265777	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Umanopterin 20V, Positive-QTOF	splash10-0f79-2190000000-b596346a8a6b08fd6887	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Umanopterin 40V, Positive-QTOF	splash10-03dj-9620000000-ddeb8eeeabe9052f5bd3	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Umanopterin 10V, Negative-QTOF	splash10-0udl-1490000000-23a8cd56206dfffa0848	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Umanopterin 20V, Negative-QTOF	splash10-01ox-3950000000-6892b7f12e72f243d713	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Umanopterin 40V, Negative-QTOF	splash10-052f-9300000000-526ef8f1eddb4e54912c	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Umanopterin 10V, Positive-QTOF	splash10-0udi-0090000000-65261128bc6509430eff	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Umanopterin 20V, Positive-QTOF	splash10-11or-0290000000-f3cc40a6df216d1989c9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Umanopterin 40V, Positive-QTOF	splash10-004i-0910000000-65afaceb562a208674c5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Umanopterin 10V, Negative-QTOF	splash10-0006-0900000000-d96c57d3adb198d36511	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Umanopterin 20V, Negative-QTOF	splash10-03dl-0900000000-8381e93b0c0976ae85a3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Umanopterin 40V, Negative-QTOF	splash10-00kf-8900000000-cd88a729ae84c9be6012	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	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

DB02385

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB022295

KNApSAcK ID

Not Available

Chemspider ID

392507

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

135460965

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Taylor, Edward C.; Jacobi, Peter A. Pteridines. XXXVII. A total synthesis of L-erythro-biopterin and some related 6-(polyhydroxyalkyl)pterins. Journal of the American Chemical Society (1976), 98(8), 2301-7.

Material Safety Data Sheet (MSDS)

Not Available

General References

Ogiwara S, Nagatsu T, Teradaira R, Fujita K, Sugimoto T: Diastereomers of neopterin and biopterin in human urine. Biol Chem Hoppe Seyler. 1992 Oct;373(10):1061-5. [PubMed:1329838 ]
Klein R: Determination of the stereoconfiguration of natural pterins by chiral high-performance liquid chromatography. Anal Biochem. 1992 May 15;203(1):134-40. [PubMed:1524209 ]

Showing metabocard for Umanopterin (HMDB0000877)

MOL for HMDB0000877 (Umanopterin)

3D MOL for HMDB0000877 (Umanopterin)

3D SDF for HMDB0000877 (Umanopterin)

3D-SDF for HMDB0000877 (Umanopterin)

PDB for HMDB0000877 (Umanopterin)

3D PDB for HMDB0000877 (Umanopterin)

SMILES for HMDB0000877 (Umanopterin)

INCHI for HMDB0000877 (Umanopterin)

Structure for HMDB0000877 (Umanopterin)

3D Structure for HMDB0000877 (Umanopterin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra