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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 11:38:25 UTC

Update Date

2021-09-26 23:06:23 UTC

HMDB ID

HMDB0253271

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Hydroxyhomo Sildenafil

Description

5-(2-ethoxy-5-{[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl}phenyl)-1-methyl-3-propyl-1H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring. 5-(2-ethoxy-5-{[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl}phenyl)-1-methyl-3-propyl-1H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one is a very strong basic compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Hydroxyhomo sildenafil is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Hydroxyhomo Sildenafil is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1652306031609492D          

 35 38  0  0  0  0            999 V2000
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   -0.3984   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 35 32  2  0  0  0  0
 35 33  2  0  0  0  0
M  END

HMDB0253271
     RDKit          3D
Hydroxyhomo Sildenafil
 67 70  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306031609492D          

 35 38  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0253271

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC1=NN(C)C2=C1N=C(NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(CCO)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C23H32N6O5S/c1-4-6-18-20-21(27(3)26-18)23(31)25-22(24-20)17-15-16(7-8-19(17)34-5-2)35(32,33)29-11-9-28(10-12-29)13-14-30/h7-8,15,30H,4-6,9-14H2,1-3H3,(H,24,25,31)

> <INCHI_KEY>
NEYKRKVLEWKOBI-UHFFFAOYSA-N

> <FORMULA>
C23H32N6O5S

> <MOLECULAR_WEIGHT>
504.61

> <EXACT_MASS>
504.215489328

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
53.024696697912574

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-(2-ethoxy-5-{[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl}phenyl)-1-methyl-3-propyl-1H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one

> <ALOGPS_LOGP>
1.53

> <JCHEM_LOGP>
0.5511070585198642

> <ALOGPS_LOGS>
-2.85

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.593095518328244

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.624020123716021

> <JCHEM_PKA_STRONGEST_BASIC>
5.824858319656092

> <JCHEM_POLAR_SURFACE_AREA>
129.35999999999999

> <JCHEM_REFRACTIVITY>
146.16620000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{2-ethoxy-5-[4-(2-hydroxyethyl)piperazin-1-ylsulfonyl]phenyl}-1-methyl-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253271
     RDKit          3D
Hydroxyhomo Sildenafil
 67 70  0  0  0  0  0  0  0  0999 V2000
   -6.4660    0.3675    1.6077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0705    0.3235    0.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8944   -1.1175   -0.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8157   -1.7458    0.5154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0029   -2.6235    1.5138 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8580   -2.9942    2.0621 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6791   -3.9380    3.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8986   -2.3264    1.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5392   -2.3059    1.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0027   -3.0190    2.3872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8151   -1.5214    0.6714 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3583   -0.7549   -0.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5301    0.0637   -1.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8362    0.1142   -1.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5975    0.9260   -1.8804 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3304    0.9484   -1.7102 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.8188   -0.4254   -1.3690 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9848    1.3288   -3.0284 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8362    2.1282   -0.5589 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3241    1.8692    0.7516 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9709    0.6450    1.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2218    0.3760    0.7624 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9310   -0.7370    1.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4777   -0.6170    2.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5650   -0.4036    3.6519 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9980    1.5303    0.4339 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2450    2.3619   -0.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9775    1.6903   -2.8337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4041    1.6552   -2.9517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1532    0.8529   -2.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5206    0.7762   -2.1789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2700    1.5005   -3.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9541    1.1605   -4.5523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7112   -0.7632   -0.4051 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4584   -1.5314    0.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8077   -0.6525    1.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3381    1.0378    1.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6480    0.7219    2.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0888    0.8129    0.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8711    0.7568   -0.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8243   -1.6923   -0.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5440   -1.0601   -1.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7063   -4.4246    3.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5473   -4.6200    3.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7335   -3.3184    4.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2272   -1.5817    0.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3657   -0.4744   -0.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2289    1.7246    0.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5547    2.7315    1.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0183    0.8332    2.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3250   -0.2536    1.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2656   -1.6418    1.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8259   -0.8924    0.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2559    0.1902    2.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0448   -1.5515    2.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4555   -1.1907    4.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2540    2.1289    1.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9428    1.1967   -0.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6592    2.1934   -1.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4560    3.4464   -0.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5309    2.3310   -3.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8905    2.2780   -3.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0309    2.5923   -2.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3674    1.4359   -2.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8798    0.6563   -4.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7432    2.0442   -5.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1022    0.4479   -4.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  2  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 22 26  1  0
 26 27  1  0
 15 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 12 34  2  0
 34 35  1  0
 35  4  1  0
 35  8  2  0
 30 13  1  0
 27 19  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  2 40  1  0
  3 41  1  0
  3 42  1  0
  7 43  1  0
  7 44  1  0
  7 45  1  0
 11 46  1  0
 14 47  1  0
 20 48  1  0
 20 49  1  0
 21 50  1  0
 21 51  1  0
 23 52  1  0
 23 53  1  0
 24 54  1  0
 24 55  1  0
 25 56  1  0
 26 57  1  0
 26 58  1  0
 27 59  1  0
 27 60  1  0
 28 61  1  0
 29 62  1  0
 32 63  1  0
 32 64  1  0
 33 65  1  0
 33 66  1  0
 33 67  1  0
M  END

HEADER    PROTEIN                                 03-JUN-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-JUN-16         0                                  
HETATM    1  C   UNK     0      -2.726   3.192   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.197   2.547   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.744  -4.013   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.250   1.728   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.530   1.777   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.744   1.408   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.865   1.777   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.531   2.547   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.200  -1.303   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.866  -3.613   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.866  -0.533   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.533  -2.843   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.534  -3.613   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.534  -5.153   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.531  -0.533   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.865   0.237   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.198   0.237   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.268  -0.057   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.198   1.777   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.864  -0.533   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       2.530   0.237   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0       3.864  -2.073   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0      -1.173  -1.303   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0      -0.268  -2.549   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0      13.200  -2.843   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0      10.533  -1.303   0.000  0.00  0.00           N+0
HETATM   30  O   UNK     0      15.867  -5.923   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       2.530  -4.383   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       8.429  -1.867   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       9.969   0.801   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       3.864   2.547   0.000  0.00  0.00           O+0
HETATM   35  S   UNK     0       9.199  -0.533   0.000  0.00  0.00           S+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3   27                                                            
CONECT    4    1    6                                                       
CONECT    5    2   34                                                       
CONECT    6    4   18                                                       
CONECT    7    8   16                                                       
CONECT    8    7   19                                                       
CONECT    9   11   28                                                       
CONECT   10   12   28                                                       
CONECT   11    9   29                                                       
CONECT   12   10   29                                                       
CONECT   13   14   28                                                       
CONECT   14   13   30                                                       
CONECT   15   16   17                                                       
CONECT   16    7   15   35                                                  
CONECT   17   15   19   22                                                  
CONECT   18    6   20   26                                                  
CONECT   19    8   17   34                                                  
CONECT   20   18   21   24                                                  
CONECT   21   20   23   27                                                  
CONECT   22   17   24   25                                                  
CONECT   23   21   25   31                                                  
CONECT   24   20   22                                                       
CONECT   25   22   23                                                       
CONECT   26   18   27                                                       
CONECT   27    3   21   26                                                  
CONECT   28    9   10   13                                                  
CONECT   29   11   12   35                                                  
CONECT   30   14                                                            
CONECT   31   23                                                            
CONECT   32   35                                                            
CONECT   33   35                                                            
CONECT   34    5   19                                                       
CONECT   35   16   29   32   33                                             
MASTER        0    0    0    0    0    0    0    0   35    0   76    0
END

COMPND    HMDB0253271
HETATM    1  C1  UNL     1      -6.466   0.368   1.608  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.071   0.323   0.164  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.894  -1.117  -0.324  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.816  -1.746   0.515  1.00  0.00           C  
HETATM    5  N1  UNL     1      -5.003  -2.623   1.514  1.00  0.00           N  
HETATM    6  N2  UNL     1      -3.858  -2.994   2.062  1.00  0.00           N  
HETATM    7  C5  UNL     1      -3.679  -3.938   3.177  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.899  -2.326   1.387  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.539  -2.306   1.505  1.00  0.00           C  
HETATM   10  O1  UNL     1      -1.003  -3.019   2.387  1.00  0.00           O  
HETATM   11  N3  UNL     1      -0.815  -1.521   0.671  1.00  0.00           N  
HETATM   12  C8  UNL     1      -1.358  -0.755  -0.273  1.00  0.00           C  
HETATM   13  C9  UNL     1      -0.530   0.064  -1.129  1.00  0.00           C  
HETATM   14  C10 UNL     1       0.836   0.114  -1.031  1.00  0.00           C  
HETATM   15  C11 UNL     1       1.597   0.926  -1.880  1.00  0.00           C  
HETATM   16  S1  UNL     1       3.330   0.948  -1.710  1.00  0.00           S  
HETATM   17  O2  UNL     1       3.819  -0.425  -1.369  1.00  0.00           O  
HETATM   18  O3  UNL     1       3.985   1.329  -3.028  1.00  0.00           O  
HETATM   19  N4  UNL     1       3.836   2.128  -0.559  1.00  0.00           N  
HETATM   20  C12 UNL     1       3.324   1.869   0.752  1.00  0.00           C  
HETATM   21  C13 UNL     1       3.971   0.645   1.387  1.00  0.00           C  
HETATM   22  N5  UNL     1       5.222   0.376   0.762  1.00  0.00           N  
HETATM   23  C14 UNL     1       5.931  -0.737   1.274  1.00  0.00           C  
HETATM   24  C15 UNL     1       6.478  -0.617   2.654  1.00  0.00           C  
HETATM   25  O4  UNL     1       5.565  -0.404   3.652  1.00  0.00           O  
HETATM   26  C16 UNL     1       5.998   1.530   0.434  1.00  0.00           C  
HETATM   27  C17 UNL     1       5.245   2.362  -0.573  1.00  0.00           C  
HETATM   28  C18 UNL     1       0.978   1.690  -2.834  1.00  0.00           C  
HETATM   29  C19 UNL     1      -0.404   1.655  -2.952  1.00  0.00           C  
HETATM   30  C20 UNL     1      -1.153   0.853  -2.112  1.00  0.00           C  
HETATM   31  O5  UNL     1      -2.521   0.776  -2.179  1.00  0.00           O  
HETATM   32  C21 UNL     1      -3.270   1.501  -3.115  1.00  0.00           C  
HETATM   33  C22 UNL     1      -2.954   1.161  -4.552  1.00  0.00           C  
HETATM   34  N6  UNL     1      -2.711  -0.763  -0.405  1.00  0.00           N  
HETATM   35  C23 UNL     1      -3.458  -1.531   0.407  1.00  0.00           C  
HETATM   36  H1  UNL     1      -6.808  -0.652   1.934  1.00  0.00           H  
HETATM   37  H2  UNL     1      -7.338   1.038   1.716  1.00  0.00           H  
HETATM   38  H3  UNL     1      -5.648   0.722   2.273  1.00  0.00           H  
HETATM   39  H4  UNL     1      -5.089   0.813   0.017  1.00  0.00           H  
HETATM   40  H5  UNL     1      -6.871   0.757  -0.451  1.00  0.00           H  
HETATM   41  H6  UNL     1      -6.824  -1.692  -0.265  1.00  0.00           H  
HETATM   42  H7  UNL     1      -5.544  -1.060  -1.354  1.00  0.00           H  
HETATM   43  H8  UNL     1      -2.706  -4.425   3.139  1.00  0.00           H  
HETATM   44  H9  UNL     1      -4.547  -4.620   3.175  1.00  0.00           H  
HETATM   45  H10 UNL     1      -3.734  -3.318   4.118  1.00  0.00           H  
HETATM   46  H11 UNL     1       0.227  -1.582   0.849  1.00  0.00           H  
HETATM   47  H12 UNL     1       1.366  -0.474  -0.290  1.00  0.00           H  
HETATM   48  H13 UNL     1       2.229   1.725   0.700  1.00  0.00           H  
HETATM   49  H14 UNL     1       3.555   2.732   1.385  1.00  0.00           H  
HETATM   50  H15 UNL     1       4.018   0.833   2.472  1.00  0.00           H  
HETATM   51  H16 UNL     1       3.325  -0.254   1.254  1.00  0.00           H  
HETATM   52  H17 UNL     1       5.266  -1.642   1.171  1.00  0.00           H  
HETATM   53  H18 UNL     1       6.826  -0.892   0.600  1.00  0.00           H  
HETATM   54  H19 UNL     1       7.256   0.190   2.638  1.00  0.00           H  
HETATM   55  H20 UNL     1       7.045  -1.552   2.871  1.00  0.00           H  
HETATM   56  H21 UNL     1       5.455  -1.191   4.247  1.00  0.00           H  
HETATM   57  H22 UNL     1       6.254   2.129   1.345  1.00  0.00           H  
HETATM   58  H23 UNL     1       6.943   1.197  -0.037  1.00  0.00           H  
HETATM   59  H24 UNL     1       5.659   2.193  -1.574  1.00  0.00           H  
HETATM   60  H25 UNL     1       5.456   3.446  -0.338  1.00  0.00           H  
HETATM   61  H26 UNL     1       1.531   2.331  -3.510  1.00  0.00           H  
HETATM   62  H27 UNL     1      -0.891   2.278  -3.715  1.00  0.00           H  
HETATM   63  H28 UNL     1      -3.031   2.592  -2.962  1.00  0.00           H  
HETATM   64  H29 UNL     1      -4.367   1.436  -2.923  1.00  0.00           H  
HETATM   65  H30 UNL     1      -3.880   0.656  -4.976  1.00  0.00           H  
HETATM   66  H31 UNL     1      -2.743   2.044  -5.176  1.00  0.00           H  
HETATM   67  H32 UNL     1      -2.102   0.448  -4.617  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3   39   40
CONECT    3    4   41   42
CONECT    4    5    5   35
CONECT    5    6
CONECT    6    7    8
CONECT    7   43   44   45
CONECT    8    9   35   35
CONECT    9   10   10   11
CONECT   11   12   46
CONECT   12   13   34   34
CONECT   13   14   14   30
CONECT   14   15   47
CONECT   15   16   28   28
CONECT   16   17   17   18   18
CONECT   16   19
CONECT   19   20   27
CONECT   20   21   48   49
CONECT   21   22   50   51
CONECT   22   23   26
CONECT   23   24   52   53
CONECT   24   25   54   55
CONECT   25   56
CONECT   26   27   57   58
CONECT   27   59   60
CONECT   28   29   61
CONECT   29   30   30   62
CONECT   30   31
CONECT   31   32
CONECT   32   33   63   64
CONECT   33   65   66   67
CONECT   34   35
END

HMDB0253271
     RDKit          3D
Hydroxyhomo Sildenafil
 67 70  0  0  0  0  0  0  0  0999 V2000
   -6.4660    0.3675    1.6077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0705    0.3235    0.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8944   -1.1175   -0.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8157   -1.7458    0.5154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0029   -2.6235    1.5138 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8580   -2.9942    2.0621 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6791   -3.9380    3.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8986   -2.3264    1.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5392   -2.3059    1.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0027   -3.0190    2.3872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8151   -1.5214    0.6714 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3583   -0.7549   -0.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5301    0.0637   -1.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8362    0.1142   -1.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5975    0.9260   -1.8804 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3304    0.9484   -1.7102 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.8188   -0.4254   -1.3690 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9848    1.3288   -3.0284 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8362    2.1282   -0.5589 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3241    1.8692    0.7516 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9709    0.6450    1.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2218    0.3760    0.7624 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9310   -0.7370    1.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4777   -0.6170    2.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5650   -0.4036    3.6519 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9980    1.5303    0.4339 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2450    2.3619   -0.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9775    1.6903   -2.8337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4041    1.6552   -2.9517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1532    0.8529   -2.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5206    0.7762   -2.1789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2700    1.5005   -3.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9541    1.1605   -4.5523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7112   -0.7632   -0.4051 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4584   -1.5314    0.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8077   -0.6525    1.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3381    1.0378    1.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6480    0.7219    2.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0888    0.8129    0.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8711    0.7568   -0.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8243   -1.6923   -0.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5440   -1.0601   -1.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7063   -4.4246    3.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5473   -4.6200    3.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7335   -3.3184    4.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2272   -1.5817    0.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3657   -0.4744   -0.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2289    1.7246    0.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5547    2.7315    1.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0183    0.8332    2.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3250   -0.2536    1.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2656   -1.6418    1.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8259   -0.8924    0.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2559    0.1902    2.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0448   -1.5515    2.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4555   -1.1907    4.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2540    2.1289    1.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9428    1.1967   -0.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6592    2.1934   -1.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4560    3.4464   -0.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5309    2.3310   -3.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8905    2.2780   -3.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0309    2.5923   -2.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3674    1.4359   -2.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8798    0.6563   -4.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7432    2.0442   -5.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1022    0.4479   -4.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  2  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 22 26  1  0
 26 27  1  0
 15 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 12 34  2  0
 34 35  1  0
 35  4  1  0
 35  8  2  0
 30 13  1  0
 27 19  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  2 40  1  0
  3 41  1  0
  3 42  1  0
  7 43  1  0
  7 44  1  0
  7 45  1  0
 11 46  1  0
 14 47  1  0
 20 48  1  0
 20 49  1  0
 21 50  1  0
 21 51  1  0
 23 52  1  0
 23 53  1  0
 24 54  1  0
 24 55  1  0
 25 56  1  0
 26 57  1  0
 26 58  1  0
 27 59  1  0
 27 60  1  0
 28 61  1  0
 29 62  1  0
 32 63  1  0
 32 64  1  0
 33 65  1  0
 33 66  1  0
 33 67  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5-(2-Ethoxy-5-{[4-(2-hydroxyethyl)piperazin-1-yl]sulphonyl}phenyl)-1-methyl-3-propyl-1H,6H,7H-pyrazolo[4,3-D]pyrimidin-7-one	Generator
NCX 911	MeSH
Desmethyl sildenafil	MeSH
Homosildenafil	MeSH
Citrate, sildenafil	MeSH
Revatio	MeSH
1-((3-(6,7-dihydro-1-Methyl-7-oxo-3-propyl-1H-pyrazolo(4,3-D)pyrimidin-5-yl)-4-ethoxyphenyl)sulfonyl)-4-methylpiperazine citrate	MeSH
Acetildenafil	MeSH
Sildenafil nitrate	MeSH
NCX-911	MeSH
Sildenafil	MeSH
Lactate, sildenafil	MeSH
Nitrate, sildenafil	MeSH
Viagra	MeSH
Sildenafil citrate	MeSH
Sildenafil, desmethyl	MeSH
Desmethylsildenafil	MeSH
Sildenafil lactate	MeSH

Chemical Formula

C₂₃H₃₂N₆O₅S

Average Molecular Weight

504.61

Monoisotopic Molecular Weight

504.215489328

IUPAC Name

5-(2-ethoxy-5-{[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl}phenyl)-1-methyl-3-propyl-1H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one

Traditional Name

5-{2-ethoxy-5-[4-(2-hydroxyethyl)piperazin-1-ylsulfonyl]phenyl}-1-methyl-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-one

CAS Registry Number

Not Available

SMILES

CCCC1=NN(C)C2=C1N=C(NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(CCO)CC1

InChI Identifier

InChI=1S/C23H32N6O5S/c1-4-6-18-20-21(27(3)26-18)23(31)25-22(24-20)17-15-16(7-8-19(17)34-5-2)35(32,33)29-11-9-28(10-12-29)13-14-30/h7-8,15,30H,4-6,9-14H2,1-3H3,(H,24,25,31)

InChI Key

NEYKRKVLEWKOBI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzenesulfonamides

Direct Parent

Benzenesulfonamides

Alternative Parents

Substituents

Benzenesulfonamide
Pyrazolopyrimidine
Benzenesulfonyl group
Phenoxy compound
Phenol ether
Alkyl aryl ether
Pyrimidone
N-alkylpiperazine
Pyrimidine
1,4-diazinane
Piperazine
Organosulfonic acid amide
Pyrazole
Azole
Heteroaromatic compound
Sulfonyl
Vinylogous amide
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
1,2-aminoalcohol
Tertiary amine
Tertiary aliphatic amine
Alkanolamine
Ether
Azacycle
Organoheterocyclic compound
Organooxygen compound
Organonitrogen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Amine
Organosulfur compound
Organic nitrogen compound
Organic oxygen compound
Primary alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.53	ALOGPS
logP	0.55	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	7.62	ChemAxon
pKa (Strongest Basic)	5.82	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	129.36 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	146.17 m³·mol⁻¹	ChemAxon
Polarizability	53.02 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	216.113	30932474
DeepCCS	[M-H]-	213.717	30932474
DeepCCS	[M-2H]-	246.646	30932474
DeepCCS	[M+Na]+	222.026	30932474
AllCCS	[M+H]+	214.8	32859911
AllCCS	[M+H-H2O]+	213.0	32859911
AllCCS	[M+NH4]+	216.3	32859911
AllCCS	[M+Na]+	216.8	32859911
AllCCS	[M-H]-	207.4	32859911
AllCCS	[M+Na-2H]-	208.9	32859911
AllCCS	[M+HCOO]-	210.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Hydroxyhomo Sildenafil	CCCC1=NN(C)C2=C1N=C(NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(CCO)CC1	5488.4	Standard polar	33892256
Hydroxyhomo Sildenafil	CCCC1=NN(C)C2=C1N=C(NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(CCO)CC1	4026.3	Standard non polar	33892256
Hydroxyhomo Sildenafil	CCCC1=NN(C)C2=C1N=C(NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(CCO)CC1	4456.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Hydroxyhomo Sildenafil,2TMS,isomer #1	CCCC1=NN(C)C2=C1N=C(C1=CC(S(=O)(=O)N3CCN(CCO[Si](C)(C)C)CC3)=CC=C1OCC)N([Si](C)(C)C)C2=O	4093.9	Semi standard non polar	33892256
Hydroxyhomo Sildenafil,2TMS,isomer #1	CCCC1=NN(C)C2=C1N=C(C1=CC(S(=O)(=O)N3CCN(CCO[Si](C)(C)C)CC3)=CC=C1OCC)N([Si](C)(C)C)C2=O	4288.8	Standard non polar	33892256
Hydroxyhomo Sildenafil,2TMS,isomer #1	CCCC1=NN(C)C2=C1N=C(C1=CC(S(=O)(=O)N3CCN(CCO[Si](C)(C)C)CC3)=CC=C1OCC)N([Si](C)(C)C)C2=O	5824.6	Standard polar	33892256
Hydroxyhomo Sildenafil,2TBDMS,isomer #1	CCCC1=NN(C)C2=C1N=C(C1=CC(S(=O)(=O)N3CCN(CCO[Si](C)(C)C(C)(C)C)CC3)=CC=C1OCC)N([Si](C)(C)C(C)(C)C)C2=O	4397.1	Semi standard non polar	33892256
Hydroxyhomo Sildenafil,2TBDMS,isomer #1	CCCC1=NN(C)C2=C1N=C(C1=CC(S(=O)(=O)N3CCN(CCO[Si](C)(C)C(C)(C)C)CC3)=CC=C1OCC)N([Si](C)(C)C(C)(C)C)C2=O	4794.0	Standard non polar	33892256
Hydroxyhomo Sildenafil,2TBDMS,isomer #1	CCCC1=NN(C)C2=C1N=C(C1=CC(S(=O)(=O)N3CCN(CCO[Si](C)(C)C(C)(C)C)CC3)=CC=C1OCC)N([Si](C)(C)C(C)(C)C)C2=O	5679.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxyhomo Sildenafil GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxyhomo Sildenafil GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxyhomo Sildenafil GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxyhomo Sildenafil GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	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 - Hydroxyhomo Sildenafil 10V, Positive-QTOF	splash10-0a4i-0103690000-0e4fe87d4003f3d93d60	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyhomo Sildenafil 20V, Positive-QTOF	splash10-06ri-6726930000-39910d39539963a68df1	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyhomo Sildenafil 40V, Positive-QTOF	splash10-02t9-3291200000-1f3fbd078fcf66588f9d	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyhomo Sildenafil 10V, Negative-QTOF	splash10-0udi-0000790000-5d61dd951ac0ca84c12d	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyhomo Sildenafil 20V, Negative-QTOF	splash10-0kdl-0201910000-3a35cf9a615f93bbcf1b	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyhomo Sildenafil 40V, Negative-QTOF	splash10-01oy-4905300000-fff5cb9109a7593fed7b	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyhomo Sildenafil 10V, Positive-QTOF	splash10-0a4i-0000090000-74721b5ce228645d5d0d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyhomo Sildenafil 20V, Positive-QTOF	splash10-0a4i-0001890000-692a9523b78727f0f671	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyhomo Sildenafil 40V, Positive-QTOF	splash10-01u9-3307900000-894cc4142ddee721d1ec	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyhomo Sildenafil 10V, Negative-QTOF	splash10-0udi-0000390000-205bb5f7a773e291f5cb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyhomo Sildenafil 20V, Negative-QTOF	splash10-056r-0000900000-465d9eec576866a1ae8d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyhomo Sildenafil 40V, Negative-QTOF	splash10-0a4j-0123900000-7cd6c69a1572f76e8439	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4742795

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

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Hydroxyhomo Sildenafil (HMDB0253271)

MOL for HMDB0253271 (Hydroxyhomo Sildenafil)

3D MOL for HMDB0253271 (Hydroxyhomo Sildenafil)

3D SDF for HMDB0253271 (Hydroxyhomo Sildenafil)

3D-SDF for HMDB0253271 (Hydroxyhomo Sildenafil)

PDB for HMDB0253271 (Hydroxyhomo Sildenafil)

3D PDB for HMDB0253271 (Hydroxyhomo Sildenafil)

SMILES for HMDB0253271 (Hydroxyhomo Sildenafil)

INCHI for HMDB0253271 (Hydroxyhomo Sildenafil)

Structure for HMDB0253271 (Hydroxyhomo Sildenafil)

3D Structure for HMDB0253271 (Hydroxyhomo Sildenafil)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra