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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 14:11:37 UTC

Update Date

2021-09-26 23:08:58 UTC

HMDB ID

HMDB0254750

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Mirodenafil

Description

Mirodenafil 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. Mirodenafil belongs to the drug class PDE5 inhibitors, which includes avanafil, sildenafil, tadalafil, udenafil, and vardenafil, and is the first-line treatment for erectile dysfunction. Mirodenafil is a very strong basic compound (based on its pKa). Several clinical trials were conducted, but mirodenafil has not been approved for use in the United States by the U.S. Food and Drug Administration. Developed by SK Chemicals Life Science, mirodenafil is marketed in Korea under the trade name Mvix, offered both as tablets (50 mg and 100 mg) and as orally dissolving film (50 mg). This compound has been identified in human blood as reported by (PMID: 31557052 ). Mirodenafil is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Mirodenafil 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


  Mrv1652310201622482D          

 37 40  0  0  0  0            999 V2000
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  6 36  1  0  0  0  0
 36 37  1  0  0  0  0
M  END

HMDB0254750
     RDKit          3D
Mirodenafil
 74 77  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652310201622482D          

 37 40  0  0  0  0            999 V2000
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  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  2  0  0  0  0
 10 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 16 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 27 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
  6 36  1  0  0  0  0
 36 37  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254750

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCOC1=CC=C(C=C1C1=NC2=C(N(CC)C=C2CCC)C(=O)N1)S(=O)(=O)N1CCN(CCO)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C26H37N5O5S/c1-4-7-19-18-30(6-3)24-23(19)27-25(28-26(24)33)21-17-20(8-9-22(21)36-16-5-2)37(34,35)31-12-10-29(11-13-31)14-15-32/h8-9,17-18,32H,4-7,10-16H2,1-3H3,(H,27,28,33)

> <INCHI_KEY>
MIJFNYMSCFYZNY-UHFFFAOYSA-N

> <FORMULA>
C26H37N5O5S

> <MOLECULAR_WEIGHT>
531.67

> <EXACT_MASS>
531.251540485

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
57.74862575668062

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-ethyl-2-(5-{[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl}-2-propoxyphenyl)-7-propyl-3H,4H,5H-pyrrolo[3,2-d]pyrimidin-4-one

> <ALOGPS_LOGP>
2.85

> <JCHEM_LOGP>
2.4420465996211034

> <ALOGPS_LOGS>
-3.47

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.593095519035643

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.685300630811118

> <JCHEM_PKA_STRONGEST_BASIC>
5.825892946215912

> <JCHEM_POLAR_SURFACE_AREA>
116.46999999999998

> <JCHEM_REFRACTIVITY>
146.61469999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.81e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mirodenafil

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254750
     RDKit          3D
Mirodenafil
 74 77  0  0  0  0  0  0  0  0999 V2000
   -2.7770    6.0176    1.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0840    4.6942    1.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4009    3.6650    0.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8408    2.4392    0.4813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5362    2.0235    0.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5404    2.8272    0.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8224    2.3319    0.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1100    1.0038    0.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7350    0.3773    0.4287 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.6388    1.4869    0.9068 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8091   -0.7208    1.4640 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2099   -0.2124   -1.1112 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3594   -1.6257   -1.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6073   -2.1658   -1.6669 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7339   -1.3188   -1.7310 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9744   -1.8953   -1.3140 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0326   -2.1919    0.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3074   -2.7532    0.4114 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5820    0.0137   -1.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2537    0.5452   -1.7030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9953    0.1828    0.6584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2821    0.6514    0.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4405   -0.2166    0.8753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6980    0.3012    0.8204 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7498   -0.5035    0.9934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1210   -0.2886    0.9907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7933    1.0302    0.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7501    1.4174   -0.6867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4463    0.4180   -1.5627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6979   -1.5169    1.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7777   -2.4742    1.3678 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0746   -3.8646    1.6206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2200   -4.6449    0.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5897   -1.8655    1.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3159   -2.3785    1.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0865   -3.6087    1.4954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2775   -1.5078    1.0994 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8536    5.9738    1.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5470    6.3721    0.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3293    6.7665    1.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4743    4.3872    2.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0064    4.8190    1.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5332    3.5274    0.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2848    4.1214   -0.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4376    3.8766    0.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6696    3.0072    0.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1665   -2.0030   -0.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4874   -2.0674   -1.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8853   -3.0891   -1.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3976   -2.5300   -2.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7748   -1.1214   -1.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2738   -2.7648   -1.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9643   -1.2763    0.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2835   -2.9009    0.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3025   -3.2741    1.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6995    0.0177   -0.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4361    0.6150   -1.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1070    1.6126   -1.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2057    0.4098   -2.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2425   -0.8620    0.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2834    1.7870    1.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8561    0.9354    1.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6731    1.4410   -1.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1712    2.4096   -0.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7387   -0.3545   -1.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8242    0.9630   -2.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2990   -0.0773   -1.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7845   -1.6849    1.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0330   -3.9760    2.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2977   -4.3740    2.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8076   -4.0089   -0.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7392   -5.5901    0.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2439   -4.8301   -0.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3053   -1.9303    1.1476 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  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 15 19  1  0
 19 20  1  0
  8 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 26 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 31 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 22  5  1  0
 37 23  1  0
 20 12  1  0
 34 25  2  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  2 41  1  0
  2 42  1  0
  3 43  1  0
  3 44  1  0
  6 45  1  0
  7 46  1  0
 13 47  1  0
 13 48  1  0
 14 49  1  0
 14 50  1  0
 16 51  1  0
 16 52  1  0
 17 53  1  0
 17 54  1  0
 18 55  1  0
 19 56  1  0
 19 57  1  0
 20 58  1  0
 20 59  1  0
 21 60  1  0
 27 61  1  0
 27 62  1  0
 28 63  1  0
 28 64  1  0
 29 65  1  0
 29 66  1  0
 29 67  1  0
 30 68  1  0
 32 69  1  0
 32 70  1  0
 33 71  1  0
 33 72  1  0
 33 73  1  0
 37 74  1  0
M  END

HEADER    PROTEIN                                 20-OCT-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-OCT-16         0                                  
HETATM    1  C   UNK     0      -2.726   3.192   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.250   1.728   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.744   1.408   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.268  -0.057   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -0.268  -2.549   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       2.530   0.237   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       3.864  -0.533   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       3.864  -2.073   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.530  -4.383   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       5.198   0.237   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.198   1.777   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.531   2.547   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.865   1.777   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.865   0.237   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.531  -0.533   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       6.531  -2.073   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       5.198  -2.843   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.198  -4.383   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.864  -5.153   0.000  0.00  0.00           C+0
HETATM   24  S   UNK     0       6.531   4.087   0.000  0.00  0.00           S+0
HETATM   25  O   UNK     0       8.071   4.087   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       4.991   4.087   0.000  0.00  0.00           O+0
HETATM   27  N   UNK     0       6.531   5.627   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0       5.198   6.397   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.198   7.937   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0       6.531   8.707   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0       7.865   7.937   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.865   6.397   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.531  10.247   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.865  11.017   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       7.865  12.557   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -0.744  -4.013   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.287  -5.158   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   36                                                  
CONECT    7    6    8   12                                                  
CONECT    8    7    4    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   14                                                  
CONECT   11   10   12                                                       
CONECT   12   11    7   13                                                  
CONECT   13   12                                                            
CONECT   14   10   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   24                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   14   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   16   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   33                                                  
CONECT   31   30   32                                                       
CONECT   32   31   27                                                       
CONECT   33   30   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36    6   37                                                       
CONECT   37   36                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   80    0
END

COMPND    HMDB0254750
HETATM    1  C1  UNL     1      -2.777   6.018   1.093  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.084   4.694   1.387  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.401   3.665   0.340  1.00  0.00           C  
HETATM    4  O1  UNL     1      -1.841   2.439   0.481  1.00  0.00           O  
HETATM    5  C4  UNL     1      -0.536   2.023   0.461  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.540   2.827   0.251  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.822   2.332   0.244  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.110   1.004   0.445  1.00  0.00           C  
HETATM    9  S1  UNL     1       3.735   0.377   0.429  1.00  0.00           S  
HETATM   10  O2  UNL     1       4.639   1.487   0.907  1.00  0.00           O  
HETATM   11  O3  UNL     1       3.809  -0.721   1.464  1.00  0.00           O  
HETATM   12  N1  UNL     1       4.210  -0.212  -1.111  1.00  0.00           N  
HETATM   13  C8  UNL     1       4.359  -1.626  -1.085  1.00  0.00           C  
HETATM   14  C9  UNL     1       5.607  -2.166  -1.667  1.00  0.00           C  
HETATM   15  N2  UNL     1       6.734  -1.319  -1.731  1.00  0.00           N  
HETATM   16  C10 UNL     1       7.974  -1.895  -1.314  1.00  0.00           C  
HETATM   17  C11 UNL     1       8.033  -2.192   0.172  1.00  0.00           C  
HETATM   18  O4  UNL     1       9.307  -2.753   0.411  1.00  0.00           O  
HETATM   19  C12 UNL     1       6.582   0.014  -1.250  1.00  0.00           C  
HETATM   20  C13 UNL     1       5.254   0.545  -1.703  1.00  0.00           C  
HETATM   21  C14 UNL     1       0.995   0.183   0.658  1.00  0.00           C  
HETATM   22  C15 UNL     1      -0.282   0.651   0.670  1.00  0.00           C  
HETATM   23  C16 UNL     1      -1.440  -0.217   0.875  1.00  0.00           C  
HETATM   24  N3  UNL     1      -2.698   0.301   0.820  1.00  0.00           N  
HETATM   25  C17 UNL     1      -3.750  -0.503   0.993  1.00  0.00           C  
HETATM   26  C18 UNL     1      -5.121  -0.289   0.991  1.00  0.00           C  
HETATM   27  C19 UNL     1      -5.793   1.030   0.779  1.00  0.00           C  
HETATM   28  C20 UNL     1      -5.750   1.417  -0.687  1.00  0.00           C  
HETATM   29  C21 UNL     1      -6.446   0.418  -1.563  1.00  0.00           C  
HETATM   30  C22 UNL     1      -5.698  -1.517   1.222  1.00  0.00           C  
HETATM   31  N4  UNL     1      -4.778  -2.474   1.368  1.00  0.00           N  
HETATM   32  C23 UNL     1      -5.075  -3.865   1.621  1.00  0.00           C  
HETATM   33  C24 UNL     1      -5.220  -4.645   0.320  1.00  0.00           C  
HETATM   34  C25 UNL     1      -3.590  -1.866   1.230  1.00  0.00           C  
HETATM   35  C26 UNL     1      -2.316  -2.379   1.284  1.00  0.00           C  
HETATM   36  O5  UNL     1      -2.086  -3.609   1.495  1.00  0.00           O  
HETATM   37  N5  UNL     1      -1.278  -1.508   1.099  1.00  0.00           N  
HETATM   38  H1  UNL     1      -3.854   5.974   1.321  1.00  0.00           H  
HETATM   39  H2  UNL     1      -2.547   6.372   0.069  1.00  0.00           H  
HETATM   40  H3  UNL     1      -2.329   6.767   1.782  1.00  0.00           H  
HETATM   41  H4  UNL     1      -2.474   4.387   2.387  1.00  0.00           H  
HETATM   42  H5  UNL     1      -1.006   4.819   1.493  1.00  0.00           H  
HETATM   43  H6  UNL     1      -3.533   3.527   0.405  1.00  0.00           H  
HETATM   44  H7  UNL     1      -2.285   4.121  -0.680  1.00  0.00           H  
HETATM   45  H8  UNL     1       0.438   3.877   0.062  1.00  0.00           H  
HETATM   46  H9  UNL     1       2.670   3.007   0.072  1.00  0.00           H  
HETATM   47  H10 UNL     1       4.166  -2.003  -0.035  1.00  0.00           H  
HETATM   48  H11 UNL     1       3.487  -2.067  -1.652  1.00  0.00           H  
HETATM   49  H12 UNL     1       5.885  -3.089  -1.098  1.00  0.00           H  
HETATM   50  H13 UNL     1       5.398  -2.530  -2.709  1.00  0.00           H  
HETATM   51  H14 UNL     1       8.775  -1.121  -1.496  1.00  0.00           H  
HETATM   52  H15 UNL     1       8.274  -2.765  -1.922  1.00  0.00           H  
HETATM   53  H16 UNL     1       7.964  -1.276   0.778  1.00  0.00           H  
HETATM   54  H17 UNL     1       7.283  -2.901   0.517  1.00  0.00           H  
HETATM   55  H18 UNL     1       9.303  -3.274   1.253  1.00  0.00           H  
HETATM   56  H19 UNL     1       6.699   0.018  -0.151  1.00  0.00           H  
HETATM   57  H20 UNL     1       7.436   0.615  -1.682  1.00  0.00           H  
HETATM   58  H21 UNL     1       5.107   1.613  -1.424  1.00  0.00           H  
HETATM   59  H22 UNL     1       5.206   0.410  -2.807  1.00  0.00           H  
HETATM   60  H23 UNL     1       1.243  -0.862   0.813  1.00  0.00           H  
HETATM   61  H24 UNL     1      -5.283   1.787   1.378  1.00  0.00           H  
HETATM   62  H25 UNL     1      -6.856   0.935   1.087  1.00  0.00           H  
HETATM   63  H26 UNL     1      -4.673   1.441  -1.029  1.00  0.00           H  
HETATM   64  H27 UNL     1      -6.171   2.410  -0.871  1.00  0.00           H  
HETATM   65  H28 UNL     1      -5.739  -0.354  -1.960  1.00  0.00           H  
HETATM   66  H29 UNL     1      -6.824   0.963  -2.466  1.00  0.00           H  
HETATM   67  H30 UNL     1      -7.299  -0.077  -1.066  1.00  0.00           H  
HETATM   68  H31 UNL     1      -6.785  -1.685   1.279  1.00  0.00           H  
HETATM   69  H32 UNL     1      -6.033  -3.976   2.161  1.00  0.00           H  
HETATM   70  H33 UNL     1      -4.298  -4.374   2.203  1.00  0.00           H  
HETATM   71  H34 UNL     1      -5.808  -4.009  -0.401  1.00  0.00           H  
HETATM   72  H35 UNL     1      -5.739  -5.590   0.459  1.00  0.00           H  
HETATM   73  H36 UNL     1      -4.244  -4.830  -0.164  1.00  0.00           H  
HETATM   74  H37 UNL     1      -0.305  -1.930   1.148  1.00  0.00           H  
CONECT    1    2   38   39   40
CONECT    2    3   41   42
CONECT    3    4   43   44
CONECT    4    5
CONECT    5    6    6   22
CONECT    6    7   45
CONECT    7    8    8   46
CONECT    8    9   21
CONECT    9   10   10   11   11
CONECT    9   12
CONECT   12   13   20
CONECT   13   14   47   48
CONECT   14   15   49   50
CONECT   15   16   19
CONECT   16   17   51   52
CONECT   17   18   53   54
CONECT   18   55
CONECT   19   20   56   57
CONECT   20   58   59
CONECT   21   22   22   60
CONECT   22   23
CONECT   23   24   24   37
CONECT   24   25
CONECT   25   26   34   34
CONECT   26   27   30   30
CONECT   27   28   61   62
CONECT   28   29   63   64
CONECT   29   65   66   67
CONECT   30   31   68
CONECT   31   32   34
CONECT   32   33   69   70
CONECT   33   71   72   73
CONECT   34   35
CONECT   35   36   36   37
CONECT   37   74
END

HMDB0254750
     RDKit          3D
Mirodenafil
 74 77  0  0  0  0  0  0  0  0999 V2000
   -2.7770    6.0176    1.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0840    4.6942    1.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4009    3.6650    0.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8408    2.4392    0.4813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5362    2.0235    0.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5404    2.8272    0.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8224    2.3319    0.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1100    1.0038    0.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7350    0.3773    0.4287 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.6388    1.4869    0.9068 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8091   -0.7208    1.4640 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2099   -0.2124   -1.1112 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3594   -1.6257   -1.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6073   -2.1658   -1.6669 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7339   -1.3188   -1.7310 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9744   -1.8953   -1.3140 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0326   -2.1919    0.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3074   -2.7532    0.4114 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5820    0.0137   -1.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2537    0.5452   -1.7030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9953    0.1828    0.6584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2821    0.6514    0.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4405   -0.2166    0.8753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6980    0.3012    0.8204 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7498   -0.5035    0.9934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1210   -0.2886    0.9907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7933    1.0302    0.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7501    1.4174   -0.6867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4463    0.4180   -1.5627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6979   -1.5169    1.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7777   -2.4742    1.3678 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0746   -3.8646    1.6206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2200   -4.6449    0.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5897   -1.8655    1.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3159   -2.3785    1.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0865   -3.6087    1.4954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2775   -1.5078    1.0994 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8536    5.9738    1.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5470    6.3721    0.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3293    6.7665    1.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4743    4.3872    2.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0064    4.8190    1.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5332    3.5274    0.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2848    4.1214   -0.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4376    3.8766    0.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6696    3.0072    0.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1665   -2.0030   -0.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4874   -2.0674   -1.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8853   -3.0891   -1.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3976   -2.5300   -2.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7748   -1.1214   -1.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2738   -2.7648   -1.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9643   -1.2763    0.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2835   -2.9009    0.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3025   -3.2741    1.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6995    0.0177   -0.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4361    0.6150   -1.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1070    1.6126   -1.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2057    0.4098   -2.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2425   -0.8620    0.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2834    1.7870    1.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8561    0.9354    1.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6731    1.4410   -1.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1712    2.4096   -0.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7387   -0.3545   -1.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8242    0.9630   -2.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2990   -0.0773   -1.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7845   -1.6849    1.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0330   -3.9760    2.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2977   -4.3740    2.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8076   -4.0089   -0.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7392   -5.5901    0.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2439   -4.8301   -0.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3053   -1.9303    1.1476 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  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 15 19  1  0
 19 20  1  0
  8 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 26 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 31 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 22  5  1  0
 37 23  1  0
 20 12  1  0
 34 25  2  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  2 41  1  0
  2 42  1  0
  3 43  1  0
  3 44  1  0
  6 45  1  0
  7 46  1  0
 13 47  1  0
 13 48  1  0
 14 49  1  0
 14 50  1  0
 16 51  1  0
 16 52  1  0
 17 53  1  0
 17 54  1  0
 18 55  1  0
 19 56  1  0
 19 57  1  0
 20 58  1  0
 20 59  1  0
 21 60  1  0
 27 61  1  0
 27 62  1  0
 28 63  1  0
 28 64  1  0
 29 65  1  0
 29 66  1  0
 29 67  1  0
 30 68  1  0
 32 69  1  0
 32 70  1  0
 33 71  1  0
 33 72  1  0
 33 73  1  0
 37 74  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5-Ethyl-2-(5-(4-(2-hydroxyethyl)piperazine-1-sulfonyl)-2-propoxyphenyl)-7-propyl-3,5-dihydro-4H-pyrrolo(3,2-D)pyrimidin-4-one	MeSH
5-Ethyl-2-(5-{[4-(2-hydroxyethyl)piperazin-1-yl]sulphonyl}-2-propoxyphenyl)-7-propyl-5H-pyrrolo[3,2-D]pyrimidin-4-ol	Generator

Chemical Formula

C₂₆H₃₇N₅O₅S

Average Molecular Weight

531.67

Monoisotopic Molecular Weight

531.251540485

IUPAC Name

5-ethyl-2-(5-{[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl}-2-propoxyphenyl)-7-propyl-3H,4H,5H-pyrrolo[3,2-d]pyrimidin-4-one

Traditional Name

mirodenafil

CAS Registry Number

Not Available

SMILES

CCCOC1=CC=C(C=C1C1=NC2=C(N(CC)C=C2CCC)C(=O)N1)S(=O)(=O)N1CCN(CCO)CC1

InChI Identifier

InChI=1S/C26H37N5O5S/c1-4-7-19-18-30(6-3)24-23(19)27-25(28-26(24)33)21-17-20(8-9-22(21)36-16-5-2)37(34,35)31-12-10-29(11-13-31)14-15-32/h8-9,17-18,32H,4-7,10-16H2,1-3H3,(H,27,28,33)

InChI Key

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

Source

Exogenous

Exogenous (HMDB: HMDB0254750)

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	2.85	ALOGPS
logP	2.44	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	7.69	ChemAxon
pKa (Strongest Basic)	5.83	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	116.47 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	146.61 m³·mol⁻¹	ChemAxon
Polarizability	57.75 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]+	226.0	30932474
DeepCCS	[M-H]-	223.605	30932474
DeepCCS	[M-2H]-	256.49	30932474
DeepCCS	[M+Na]+	232.264	30932474
AllCCS	[M+H]+	220.8	32859911
AllCCS	[M+H-H2O]+	219.3	32859911
AllCCS	[M+NH4]+	222.2	32859911
AllCCS	[M+Na]+	222.6	32859911
AllCCS	[M-H]-	210.3	32859911
AllCCS	[M+Na-2H]-	212.2	32859911
AllCCS	[M+HCOO]-	214.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	12.3116 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.89 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1839.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	172.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	191.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	163.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	102.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	523.0 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	527.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	175.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	973.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	476.4 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1645.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	333.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	362.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	287.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	237.3 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	10.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Mirodenafil	CCCOC1=CC=C(C=C1C1=NC2=C(N(CC)C=C2CCC)C(=O)N1)S(=O)(=O)N1CCN(CCO)CC1	5681.9	Standard polar	33892256
Mirodenafil	CCCOC1=CC=C(C=C1C1=NC2=C(N(CC)C=C2CCC)C(=O)N1)S(=O)(=O)N1CCN(CCO)CC1	4140.7	Standard non polar	33892256
Mirodenafil	CCCOC1=CC=C(C=C1C1=NC2=C(N(CC)C=C2CCC)C(=O)N1)S(=O)(=O)N1CCN(CCO)CC1	4704.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Mirodenafil,2TMS,isomer #1	CCCOC1=CC=C(S(=O)(=O)N2CCN(CCO[Si](C)(C)C)CC2)C=C1C1=NC2=C(C(=O)N1[Si](C)(C)C)N(CC)C=C2CCC	4226.8	Semi standard non polar	33892256
Mirodenafil,2TMS,isomer #1	CCCOC1=CC=C(S(=O)(=O)N2CCN(CCO[Si](C)(C)C)CC2)C=C1C1=NC2=C(C(=O)N1[Si](C)(C)C)N(CC)C=C2CCC	4396.0	Standard non polar	33892256
Mirodenafil,2TMS,isomer #1	CCCOC1=CC=C(S(=O)(=O)N2CCN(CCO[Si](C)(C)C)CC2)C=C1C1=NC2=C(C(=O)N1[Si](C)(C)C)N(CC)C=C2CCC	5795.4	Standard polar	33892256
Mirodenafil,2TBDMS,isomer #1	CCCOC1=CC=C(S(=O)(=O)N2CCN(CCO[Si](C)(C)C(C)(C)C)CC2)C=C1C1=NC2=C(C(=O)N1[Si](C)(C)C(C)(C)C)N(CC)C=C2CCC	4569.3	Semi standard non polar	33892256
Mirodenafil,2TBDMS,isomer #1	CCCOC1=CC=C(S(=O)(=O)N2CCN(CCO[Si](C)(C)C(C)(C)C)CC2)C=C1C1=NC2=C(C(=O)N1[Si](C)(C)C(C)(C)C)N(CC)C=C2CCC	4886.2	Standard non polar	33892256
Mirodenafil,2TBDMS,isomer #1	CCCOC1=CC=C(S(=O)(=O)N2CCN(CCO[Si](C)(C)C(C)(C)C)CC2)C=C1C1=NC2=C(C(=O)N1[Si](C)(C)C(C)(C)C)N(CC)C=C2CCC	5689.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Mirodenafil GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mirodenafil GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mirodenafil GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mirodenafil 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 - Mirodenafil 10V, Positive-QTOF	splash10-001i-0001290000-f040ff7380f091548dc6	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mirodenafil 20V, Positive-QTOF	splash10-03du-6604970000-ed75101661d9235e2d43	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mirodenafil 40V, Positive-QTOF	splash10-0006-9131010000-0fab5ad5c2bd1da1ee3d	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mirodenafil 10V, Negative-QTOF	splash10-001i-0000490000-6d268f705ddfd9d18c0a	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mirodenafil 20V, Negative-QTOF	splash10-0flc-0200940000-d75ac7ef48b621e44b8a	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mirodenafil 40V, Negative-QTOF	splash10-01ox-3905500000-4fa6ac016892f592417f	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mirodenafil 10V, Positive-QTOF	splash10-001i-0000090000-7ac7e3b89177e028d9fb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mirodenafil 20V, Positive-QTOF	splash10-0006-0001920000-9d598fd8f254deeb4b6a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mirodenafil 40V, Positive-QTOF	splash10-03di-3401910000-27a6c817cf6f3627a9d8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mirodenafil 10V, Negative-QTOF	splash10-001i-0000190000-a8579751e49d6b8ec628	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mirodenafil 20V, Negative-QTOF	splash10-0a4r-0000920000-50d4d0848628e4bebe79	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mirodenafil 40V, Negative-QTOF	splash10-08fr-0010900000-5c6f3ce4a1543ebbeeb5	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

DB11792

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

Mirodenafil

METLIN ID

Not Available

PubChem Compound

12001014

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 Mirodenafil (HMDB0254750)

MOL for HMDB0254750 (Mirodenafil)

3D MOL for HMDB0254750 (Mirodenafil)

3D SDF for HMDB0254750 (Mirodenafil)

3D-SDF for HMDB0254750 (Mirodenafil)

PDB for HMDB0254750 (Mirodenafil)

3D PDB for HMDB0254750 (Mirodenafil)

SMILES for HMDB0254750 (Mirodenafil)

INCHI for HMDB0254750 (Mirodenafil)

Structure for HMDB0254750 (Mirodenafil)

3D Structure for HMDB0254750 (Mirodenafil)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra