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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-09 16:10:51 UTC

Update Date

2019-07-23 07:15:31 UTC

HMDB ID

HMDB0060982

Secondary Accession Numbers

HMDB60982

Metabolite Identification

Common Name

hydroxytorsemide

Description

hydroxytorsemide is a metabolite of torasemide. Torasemide or torsemide is a pyridine-sulfonyl urea type loop diuretic mainly used in the management of edema associated with congestive heart failure. It is also used at low doses for the management of hypertension. It is marketed under the brand name Demadex and Diuver. Compared to other loop diuretics, torasemide has a more prolonged diuretic effect than equipotent doses of furosemide and relatively decreased potassium-loss. (Wikipedia)

Structure

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

HMDB0060982
     RDKit          3D
hydroxytorsemide
 45 46  0  0  0  0  0  0  0  0999 V2000
    6.1689    0.8978    0.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1278   -0.2084    0.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8110   -1.5361    0.6306 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4957   -0.1600   -0.9151 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4290    0.5017   -1.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8374    0.5319   -2.4226 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8204    1.2411   -0.1283 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1226    1.4463    0.0176 S   0  0  0  0  0  6  0  0  0  0  0  0
    0.7687    2.3666    1.1268 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6153    2.0571   -1.2618 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3421   -0.0970    0.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0855   -1.2479    0.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4845   -2.4556    0.4147 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8433   -2.5495    0.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6395   -1.4300    0.5308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0267   -0.1828    0.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7142    0.8845    0.3388 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1122    0.9640    0.4665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6843    1.5789    1.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0578    1.6526    1.6701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8514    1.1034    0.6873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2944    0.4816   -0.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2135   -0.0853   -1.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5588   -0.6799   -2.4753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9292    0.4298   -0.4899 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7395    1.7984   -0.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0539    0.5191   -0.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4383    1.0514    1.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3607   -0.0439    1.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1743   -2.2154    1.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7108   -1.3235    1.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1295   -2.0107   -0.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7575    1.3409   -3.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4332    1.6833    0.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1507   -1.2559    0.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0687   -3.3343    0.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2974   -3.5338    0.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7073   -1.5256    0.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0396    2.0116    2.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5140    2.1309    2.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9232    1.1621    0.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7983   -0.8907   -0.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9687    0.6495   -1.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4549   -1.6581   -2.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4967   -0.0597   -1.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  2  0
 16 11  1  0
 25 18  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  6 33  1  0
  7 34  1  0
 12 35  1  0
 13 36  1  0
 14 37  1  0
 15 38  1  0
 19 39  1  0
 20 40  1  0
 21 41  1  0
 23 42  1  0
 23 43  1  0
 24 44  1  0
 25 45  1  0
M  END


  Mrv0541 07091309102D          

 25 26  0  0  0  0            999 V2000
   -3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1763   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8263   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  7  6  2  0  0  0  0
 11  1  1  0  0  0  0
 11  2  1  0  0  0  0
 12  4  1  0  0  0  0
 12  8  2  0  0  0  0
 12 10  1  0  0  0  0
 13  5  2  0  0  0  0
 13  8  1  0  0  0  0
 14  6  1  0  0  0  0
 15  9  2  0  0  0  0
 15 14  1  0  0  0  0
 17  7  1  0  0  0  0
 17  9  1  0  0  0  0
 18 11  1  4  0  0  0
 18 16  2  0  0  0  0
 19 13  1  4  0  0  0
 19 14  2  0  0  0  0
 20 16  1  0  0  0  0
 21 10  1  0  0  0  0
 22 16  1  0  0  0  0
 25 15  1  0  0  0  0
 25 20  1  0  0  0  0
 25 23  2  0  0  0  0
 25 24  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060982

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)N=C(O)NS(=O)(=O)C1=CNC=CC1=NC1=CC=CC(CO)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H20N4O4S/c1-11(2)18-16(22)20-25(23,24)15-9-17-7-6-14(15)19-13-5-3-4-12(8-13)10-21/h3-9,11,21H,10H2,1-2H3,(H,17,19)(H2,18,20,22)

> <INCHI_KEY>
WCYVLAMJCQZUCR-UHFFFAOYSA-N

> <FORMULA>
C16H20N4O4S

> <MOLECULAR_WEIGHT>
364.419

> <EXACT_MASS>
364.120525838

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
36.17090236957322

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(4-{[3-(hydroxymethyl)phenyl]imino}-1,4-dihydropyridin-3-yl)sulfonyl]propane-2-carbamimidic acid

> <ALOGPS_LOGP>
0.75

> <JCHEM_LOGP>
1.6802273291583287

> <ALOGPS_LOGS>
-3.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.318506419385786

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.705231315625865

> <JCHEM_PKA_STRONGEST_BASIC>
4.007355146383242

> <JCHEM_POLAR_SURFACE_AREA>
123.38

> <JCHEM_REFRACTIVITY>
98.1507

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(4-{[3-(hydroxymethyl)phenyl]imino}-1H-pyridin-3-ylsulfonyl)propane-2-carbamimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060982
     RDKit          3D
hydroxytorsemide
 45 46  0  0  0  0  0  0  0  0999 V2000
    6.1689    0.8978    0.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1278   -0.2084    0.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8110   -1.5361    0.6306 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4957   -0.1600   -0.9151 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4290    0.5017   -1.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8374    0.5319   -2.4226 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8204    1.2411   -0.1283 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1226    1.4463    0.0176 S   0  0  0  0  0  6  0  0  0  0  0  0
    0.7687    2.3666    1.1268 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6153    2.0571   -1.2618 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3421   -0.0970    0.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0855   -1.2479    0.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4845   -2.4556    0.4147 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8433   -2.5495    0.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6395   -1.4300    0.5308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0267   -0.1828    0.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7142    0.8845    0.3388 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1122    0.9640    0.4665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6843    1.5789    1.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0578    1.6526    1.6701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8514    1.1034    0.6873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2944    0.4816   -0.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2135   -0.0853   -1.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5588   -0.6799   -2.4753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9292    0.4298   -0.4899 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7395    1.7984   -0.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0539    0.5191   -0.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4383    1.0514    1.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3607   -0.0439    1.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1743   -2.2154    1.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7108   -1.3235    1.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1295   -2.0107   -0.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7575    1.3409   -3.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4332    1.6833    0.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1507   -1.2559    0.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0687   -3.3343    0.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2974   -3.5338    0.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7073   -1.5256    0.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0396    2.0116    2.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5140    2.1309    2.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9232    1.1621    0.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7983   -0.8907   -0.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9687    0.6495   -1.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4549   -1.6581   -2.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4967   -0.0597   -1.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  2  0
 16 11  1  0
 25 18  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  6 33  1  0
  7 34  1  0
 12 35  1  0
 13 36  1  0
 14 37  1  0
 15 38  1  0
 19 39  1  0
 20 40  1  0
 21 41  1  0
 23 42  1  0
 23 43  1  0
 24 44  1  0
 25 45  1  0
M  END

HEADER    PROTEIN                                 09-JUL-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-JUL-13         0                                  
HETATM    1  C   UNK     0      -6.668  -8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.335  -6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -10.669   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -8.002   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0     -10.669   1.540   0.000  0.00  0.00           N+0
HETATM   18  N   UNK     0      -8.002  -6.160   0.000  0.00  0.00           N+0
HETATM   19  N   UNK     0      -6.668  -0.770   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0      -9.336  -3.850   0.000  0.00  0.00           N+0
HETATM   21  O   UNK     0      -5.335   4.620   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -6.668  -3.850   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -7.796  -2.310   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0     -10.876  -2.310   0.000  0.00  0.00           O+0
HETATM   25  S   UNK     0      -9.336  -2.310   0.000  0.00  0.00           S+0
CONECT    1   11                                                            
CONECT    2   11                                                            
CONECT    3    4    5                                                       
CONECT    4    3   12                                                       
CONECT    5    3   13                                                       
CONECT    6    7   14                                                       
CONECT    7    6   17                                                       
CONECT    8   12   13                                                       
CONECT    9   15   17                                                       
CONECT   10   12   21                                                       
CONECT   11    1    2   18                                                  
CONECT   12    4    8   10                                                  
CONECT   13    5    8   19                                                  
CONECT   14    6   15   19                                                  
CONECT   15    9   14   25                                                  
CONECT   16   18   20   22                                                  
CONECT   17    7    9                                                       
CONECT   18   11   16                                                       
CONECT   19   13   14                                                       
CONECT   20   16   25                                                       
CONECT   21   10                                                            
CONECT   22   16                                                            
CONECT   23   25                                                            
CONECT   24   25                                                            
CONECT   25   15   20   23   24                                             
MASTER        0    0    0    0    0    0    0    0   25    0   52    0
END

COMPND    HMDB0060982
HETATM    1  C1  UNL     1       6.169   0.898   0.414  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.128  -0.208   0.368  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.811  -1.536   0.631  1.00  0.00           C  
HETATM    4  N1  UNL     1       4.496  -0.160  -0.915  1.00  0.00           N  
HETATM    5  C4  UNL     1       3.429   0.502  -1.172  1.00  0.00           C  
HETATM    6  O1  UNL     1       2.837   0.532  -2.423  1.00  0.00           O  
HETATM    7  N2  UNL     1       2.820   1.241  -0.128  1.00  0.00           N  
HETATM    8  S1  UNL     1       1.123   1.446   0.018  1.00  0.00           S  
HETATM    9  O2  UNL     1       0.769   2.367   1.127  1.00  0.00           O  
HETATM   10  O3  UNL     1       0.615   2.057  -1.262  1.00  0.00           O  
HETATM   11  C5  UNL     1       0.342  -0.097   0.225  1.00  0.00           C  
HETATM   12  C6  UNL     1       1.085  -1.248   0.253  1.00  0.00           C  
HETATM   13  N3  UNL     1       0.485  -2.456   0.415  1.00  0.00           N  
HETATM   14  C7  UNL     1      -0.843  -2.549   0.551  1.00  0.00           C  
HETATM   15  C8  UNL     1      -1.640  -1.430   0.531  1.00  0.00           C  
HETATM   16  C9  UNL     1      -1.027  -0.183   0.365  1.00  0.00           C  
HETATM   17  N4  UNL     1      -1.714   0.884   0.339  1.00  0.00           N  
HETATM   18  C10 UNL     1      -3.112   0.964   0.467  1.00  0.00           C  
HETATM   19  C11 UNL     1      -3.684   1.579   1.553  1.00  0.00           C  
HETATM   20  C12 UNL     1      -5.058   1.653   1.670  1.00  0.00           C  
HETATM   21  C13 UNL     1      -5.851   1.103   0.687  1.00  0.00           C  
HETATM   22  C14 UNL     1      -5.294   0.482  -0.411  1.00  0.00           C  
HETATM   23  C15 UNL     1      -6.213  -0.085  -1.426  1.00  0.00           C  
HETATM   24  O4  UNL     1      -5.559  -0.680  -2.475  1.00  0.00           O  
HETATM   25  C16 UNL     1      -3.929   0.430  -0.490  1.00  0.00           C  
HETATM   26  H1  UNL     1       5.740   1.798  -0.065  1.00  0.00           H  
HETATM   27  H2  UNL     1       7.054   0.519  -0.137  1.00  0.00           H  
HETATM   28  H3  UNL     1       6.438   1.051   1.474  1.00  0.00           H  
HETATM   29  H4  UNL     1       4.361  -0.044   1.149  1.00  0.00           H  
HETATM   30  H5  UNL     1       5.174  -2.215   1.241  1.00  0.00           H  
HETATM   31  H6  UNL     1       6.711  -1.323   1.232  1.00  0.00           H  
HETATM   32  H7  UNL     1       6.129  -2.011  -0.320  1.00  0.00           H  
HETATM   33  H8  UNL     1       2.757   1.341  -3.003  1.00  0.00           H  
HETATM   34  H9  UNL     1       3.433   1.683   0.588  1.00  0.00           H  
HETATM   35  H10 UNL     1       2.151  -1.256   0.151  1.00  0.00           H  
HETATM   36  H11 UNL     1       1.069  -3.334   0.434  1.00  0.00           H  
HETATM   37  H12 UNL     1      -1.297  -3.534   0.679  1.00  0.00           H  
HETATM   38  H13 UNL     1      -2.707  -1.526   0.642  1.00  0.00           H  
HETATM   39  H14 UNL     1      -3.040   2.012   2.327  1.00  0.00           H  
HETATM   40  H15 UNL     1      -5.514   2.131   2.515  1.00  0.00           H  
HETATM   41  H16 UNL     1      -6.923   1.162   0.781  1.00  0.00           H  
HETATM   42  H17 UNL     1      -6.798  -0.891  -0.900  1.00  0.00           H  
HETATM   43  H18 UNL     1      -6.969   0.649  -1.778  1.00  0.00           H  
HETATM   44  H19 UNL     1      -5.455  -1.658  -2.391  1.00  0.00           H  
HETATM   45  H20 UNL     1      -3.497  -0.060  -1.355  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3    4   29
CONECT    3   30   31   32
CONECT    4    5    5
CONECT    5    6    7
CONECT    6   33
CONECT    7    8   34
CONECT    8    9    9   10   10
CONECT    8   11
CONECT   11   12   12   16
CONECT   12   13   35
CONECT   13   14   36
CONECT   14   15   15   37
CONECT   15   16   38
CONECT   16   17   17
CONECT   17   18
CONECT   18   19   19   25
CONECT   19   20   39
CONECT   20   21   21   40
CONECT   21   22   41
CONECT   22   23   25   25
CONECT   23   24   42   43
CONECT   24   44
CONECT   25   45
END

HMDB0060982
     RDKit          3D
hydroxytorsemide
 45 46  0  0  0  0  0  0  0  0999 V2000
    6.1689    0.8978    0.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1278   -0.2084    0.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8110   -1.5361    0.6306 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4957   -0.1600   -0.9151 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4290    0.5017   -1.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8374    0.5319   -2.4226 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8204    1.2411   -0.1283 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1226    1.4463    0.0176 S   0  0  0  0  0  6  0  0  0  0  0  0
    0.7687    2.3666    1.1268 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6153    2.0571   -1.2618 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3421   -0.0970    0.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0855   -1.2479    0.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4845   -2.4556    0.4147 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8433   -2.5495    0.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6395   -1.4300    0.5308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0267   -0.1828    0.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7142    0.8845    0.3388 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1122    0.9640    0.4665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6843    1.5789    1.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0578    1.6526    1.6701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8514    1.1034    0.6873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2944    0.4816   -0.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2135   -0.0853   -1.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5588   -0.6799   -2.4753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9292    0.4298   -0.4899 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7395    1.7984   -0.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0539    0.5191   -0.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4383    1.0514    1.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3607   -0.0439    1.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1743   -2.2154    1.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7108   -1.3235    1.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1295   -2.0107   -0.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7575    1.3409   -3.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4332    1.6833    0.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1507   -1.2559    0.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0687   -3.3343    0.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2974   -3.5338    0.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7073   -1.5256    0.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0396    2.0116    2.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5140    2.1309    2.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9232    1.1621    0.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7983   -0.8907   -0.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9687    0.6495   -1.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4549   -1.6581   -2.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4967   -0.0597   -1.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  2  0
 16 11  1  0
 25 18  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  6 33  1  0
  7 34  1  0
 12 35  1  0
 13 36  1  0
 14 37  1  0
 15 38  1  0
 19 39  1  0
 20 40  1  0
 21 41  1  0
 23 42  1  0
 23 43  1  0
 24 44  1  0
 25 45  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₆H₂₀N₄O₄S

Average Molecular Weight

364.419

Monoisotopic Molecular Weight

364.120525838

IUPAC Name

N-[(4-{[3-(hydroxymethyl)phenyl]imino}-1,4-dihydropyridin-3-yl)sulfonyl]propane-2-carbamimidic acid

Traditional Name

N-(4-{[3-(hydroxymethyl)phenyl]imino}-1H-pyridin-3-ylsulfonyl)propane-2-carbamimidic acid

CAS Registry Number

Not Available

SMILES

CC(C)N=C(O)NS(=O)(=O)C1=CNC=CC1=NC1=CC=CC(CO)=C1

InChI Identifier

InChI=1S/C16H20N4O4S/c1-11(2)18-16(22)20-25(23,24)15-9-17-7-6-14(15)19-13-5-3-4-12(8-13)10-21/h3-9,11,21H,10H2,1-2H3,(H,17,19)(H2,18,20,22)

InChI Key

WCYVLAMJCQZUCR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyridinesulfonamides. These are heterocyclic compounds containing a pyridine ring substituted by one or more sulfonamide groups.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Pyridinesulfonamides

Direct Parent

Pyridinesulfonamides

Alternative Parents

Substituents

Pyridine-3-sulfonamide
Benzyl alcohol
Aniline or substituted anilines
Aminopyridine
Sulfonylurea
Monocyclic benzene moiety
Benzenoid
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Sulfonyl
Aminosulfonyl compound
Heteroaromatic compound
Carbonic acid derivative
Azacycle
Secondary amine
Organic nitrogen compound
Alcohol
Organic oxide
Primary alcohol
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Amine
Carbonyl group
Organopnictogen compound
Hydrocarbon derivative
Aromatic alcohol
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0060982)

Organ

Kidney (HMDB: HMDB0060982)
Liver (HMDB: HMDB0060982)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060982)

Cellular substructure

Cytoplasm (HMDB: HMDB0060982)

Source

Endogenous

Endogenous (HMDB: HMDB0060982)

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
Water Solubility	0.12 g/L	ALOGPS
logP	0.75	ALOGPS
logP	1.68	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	5.71	ChemAxon
pKa (Strongest Basic)	4.01	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	123.38 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	98.15 m³·mol⁻¹	ChemAxon
Polarizability	36.17 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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
DarkChem	[M+H]+	184.257	31661259
DarkChem	[M-H]-	183.069	31661259
DeepCCS	[M+H]+	186.47	30932474
DeepCCS	[M-H]-	184.112	30932474
DeepCCS	[M-2H]-	218.259	30932474
DeepCCS	[M+Na]+	193.487	30932474
AllCCS	[M+H]+	183.4	32859911
AllCCS	[M+H-H2O]+	180.7	32859911
AllCCS	[M+NH4]+	186.0	32859911
AllCCS	[M+Na]+	186.7	32859911
AllCCS	[M-H]-	180.9	32859911
AllCCS	[M+Na-2H]-	181.1	32859911
AllCCS	[M+HCOO]-	181.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	3.01 minutes	32390414
Predicted by Siyang on May 30, 2022	11.8783 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.14 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1767.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	217.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	124.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	149.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	65.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	397.8 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	348.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	76.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	882.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	319.9 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	1367.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	272.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	287.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	327.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	143.6 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	116.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
hydroxytorsemide	CC(C)N=C(O)NS(=O)(=O)C1=CNC=CC1=NC1=CC=CC(CO)=C1	3958.9	Standard polar	33892256
hydroxytorsemide	CC(C)N=C(O)NS(=O)(=O)C1=CNC=CC1=NC1=CC=CC(CO)=C1	2778.0	Standard non polar	33892256
hydroxytorsemide	CC(C)N=C(O)NS(=O)(=O)C1=CNC=CC1=NC1=CC=CC(CO)=C1	3230.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
hydroxytorsemide,1TMS,isomer #1	CC(C)N=C(NS(=O)(=O)C1=C[NH]C=CC1=NC1=CC=CC(CO)=C1)O[Si](C)(C)C	3078.4	Semi standard non polar	33892256
hydroxytorsemide,1TMS,isomer #2	CC(C)N=C(O)NS(=O)(=O)C1=C[NH]C=CC1=NC1=CC=CC(CO[Si](C)(C)C)=C1	3167.0	Semi standard non polar	33892256
hydroxytorsemide,1TMS,isomer #3	CC(C)N=C(O)N([Si](C)(C)C)S(=O)(=O)C1=C[NH]C=CC1=NC1=CC=CC(CO)=C1	3024.2	Semi standard non polar	33892256
hydroxytorsemide,1TMS,isomer #4	CC(C)N=C(O)NS(=O)(=O)C1=CN([Si](C)(C)C)C=CC1=NC1=CC=CC(CO)=C1	3288.0	Semi standard non polar	33892256
hydroxytorsemide,2TMS,isomer #1	CC(C)N=C(NS(=O)(=O)C1=C[NH]C=CC1=NC1=CC=CC(CO[Si](C)(C)C)=C1)O[Si](C)(C)C	3054.3	Semi standard non polar	33892256
hydroxytorsemide,2TMS,isomer #2	CC(C)N=C(O[Si](C)(C)C)N([Si](C)(C)C)S(=O)(=O)C1=C[NH]C=CC1=NC1=CC=CC(CO)=C1	2948.7	Semi standard non polar	33892256
hydroxytorsemide,2TMS,isomer #3	CC(C)N=C(NS(=O)(=O)C1=CN([Si](C)(C)C)C=CC1=NC1=CC=CC(CO)=C1)O[Si](C)(C)C	3175.6	Semi standard non polar	33892256
hydroxytorsemide,2TMS,isomer #4	CC(C)N=C(O)N([Si](C)(C)C)S(=O)(=O)C1=C[NH]C=CC1=NC1=CC=CC(CO[Si](C)(C)C)=C1	3020.1	Semi standard non polar	33892256
hydroxytorsemide,2TMS,isomer #5	CC(C)N=C(O)NS(=O)(=O)C1=CN([Si](C)(C)C)C=CC1=NC1=CC=CC(CO[Si](C)(C)C)=C1	3233.5	Semi standard non polar	33892256
hydroxytorsemide,2TMS,isomer #6	CC(C)N=C(O)N([Si](C)(C)C)S(=O)(=O)C1=CN([Si](C)(C)C)C=CC1=NC1=CC=CC(CO)=C1	3144.4	Semi standard non polar	33892256
hydroxytorsemide,3TMS,isomer #1	CC(C)N=C(O[Si](C)(C)C)N([Si](C)(C)C)S(=O)(=O)C1=C[NH]C=CC1=NC1=CC=CC(CO[Si](C)(C)C)=C1	2953.7	Semi standard non polar	33892256
hydroxytorsemide,3TMS,isomer #1	CC(C)N=C(O[Si](C)(C)C)N([Si](C)(C)C)S(=O)(=O)C1=C[NH]C=CC1=NC1=CC=CC(CO[Si](C)(C)C)=C1	3190.1	Standard non polar	33892256
hydroxytorsemide,3TMS,isomer #1	CC(C)N=C(O[Si](C)(C)C)N([Si](C)(C)C)S(=O)(=O)C1=C[NH]C=CC1=NC1=CC=CC(CO[Si](C)(C)C)=C1	4163.5	Standard polar	33892256
hydroxytorsemide,3TMS,isomer #2	CC(C)N=C(NS(=O)(=O)C1=CN([Si](C)(C)C)C=CC1=NC1=CC=CC(CO[Si](C)(C)C)=C1)O[Si](C)(C)C	3155.4	Semi standard non polar	33892256
hydroxytorsemide,3TMS,isomer #2	CC(C)N=C(NS(=O)(=O)C1=CN([Si](C)(C)C)C=CC1=NC1=CC=CC(CO[Si](C)(C)C)=C1)O[Si](C)(C)C	3178.0	Standard non polar	33892256
hydroxytorsemide,3TMS,isomer #2	CC(C)N=C(NS(=O)(=O)C1=CN([Si](C)(C)C)C=CC1=NC1=CC=CC(CO[Si](C)(C)C)=C1)O[Si](C)(C)C	4308.6	Standard polar	33892256
hydroxytorsemide,3TMS,isomer #3	CC(C)N=C(O[Si](C)(C)C)N([Si](C)(C)C)S(=O)(=O)C1=CN([Si](C)(C)C)C=CC1=NC1=CC=CC(CO)=C1	3059.1	Semi standard non polar	33892256
hydroxytorsemide,3TMS,isomer #3	CC(C)N=C(O[Si](C)(C)C)N([Si](C)(C)C)S(=O)(=O)C1=CN([Si](C)(C)C)C=CC1=NC1=CC=CC(CO)=C1	3383.2	Standard non polar	33892256
hydroxytorsemide,3TMS,isomer #3	CC(C)N=C(O[Si](C)(C)C)N([Si](C)(C)C)S(=O)(=O)C1=CN([Si](C)(C)C)C=CC1=NC1=CC=CC(CO)=C1	4367.5	Standard polar	33892256
hydroxytorsemide,3TMS,isomer #4	CC(C)N=C(O)N([Si](C)(C)C)S(=O)(=O)C1=CN([Si](C)(C)C)C=CC1=NC1=CC=CC(CO[Si](C)(C)C)=C1	3150.9	Semi standard non polar	33892256
hydroxytorsemide,3TMS,isomer #4	CC(C)N=C(O)N([Si](C)(C)C)S(=O)(=O)C1=CN([Si](C)(C)C)C=CC1=NC1=CC=CC(CO[Si](C)(C)C)=C1	3356.9	Standard non polar	33892256
hydroxytorsemide,3TMS,isomer #4	CC(C)N=C(O)N([Si](C)(C)C)S(=O)(=O)C1=CN([Si](C)(C)C)C=CC1=NC1=CC=CC(CO[Si](C)(C)C)=C1	4283.9	Standard polar	33892256
hydroxytorsemide,4TMS,isomer #1	CC(C)N=C(O[Si](C)(C)C)N([Si](C)(C)C)S(=O)(=O)C1=CN([Si](C)(C)C)C=CC1=NC1=CC=CC(CO[Si](C)(C)C)=C1	3065.8	Semi standard non polar	33892256
hydroxytorsemide,4TMS,isomer #1	CC(C)N=C(O[Si](C)(C)C)N([Si](C)(C)C)S(=O)(=O)C1=CN([Si](C)(C)C)C=CC1=NC1=CC=CC(CO[Si](C)(C)C)=C1	3405.6	Standard non polar	33892256
hydroxytorsemide,4TMS,isomer #1	CC(C)N=C(O[Si](C)(C)C)N([Si](C)(C)C)S(=O)(=O)C1=CN([Si](C)(C)C)C=CC1=NC1=CC=CC(CO[Si](C)(C)C)=C1	4049.7	Standard polar	33892256
hydroxytorsemide,1TBDMS,isomer #1	CC(C)N=C(NS(=O)(=O)C1=C[NH]C=CC1=NC1=CC=CC(CO)=C1)O[Si](C)(C)C(C)(C)C	3321.6	Semi standard non polar	33892256
hydroxytorsemide,1TBDMS,isomer #2	CC(C)N=C(O)NS(=O)(=O)C1=C[NH]C=CC1=NC1=CC=CC(CO[Si](C)(C)C(C)(C)C)=C1	3382.8	Semi standard non polar	33892256
hydroxytorsemide,1TBDMS,isomer #3	CC(C)N=C(O)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=C[NH]C=CC1=NC1=CC=CC(CO)=C1	3285.8	Semi standard non polar	33892256
hydroxytorsemide,1TBDMS,isomer #4	CC(C)N=C(O)NS(=O)(=O)C1=CN([Si](C)(C)C(C)(C)C)C=CC1=NC1=CC=CC(CO)=C1	3477.9	Semi standard non polar	33892256
hydroxytorsemide,2TBDMS,isomer #1	CC(C)N=C(NS(=O)(=O)C1=C[NH]C=CC1=NC1=CC=CC(CO[Si](C)(C)C(C)(C)C)=C1)O[Si](C)(C)C(C)(C)C	3478.5	Semi standard non polar	33892256
hydroxytorsemide,2TBDMS,isomer #2	CC(C)N=C(O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=C[NH]C=CC1=NC1=CC=CC(CO)=C1	3400.2	Semi standard non polar	33892256
hydroxytorsemide,2TBDMS,isomer #3	CC(C)N=C(NS(=O)(=O)C1=CN([Si](C)(C)C(C)(C)C)C=CC1=NC1=CC=CC(CO)=C1)O[Si](C)(C)C(C)(C)C	3607.6	Semi standard non polar	33892256
hydroxytorsemide,2TBDMS,isomer #4	CC(C)N=C(O)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=C[NH]C=CC1=NC1=CC=CC(CO[Si](C)(C)C(C)(C)C)=C1	3482.0	Semi standard non polar	33892256
hydroxytorsemide,2TBDMS,isomer #5	CC(C)N=C(O)NS(=O)(=O)C1=CN([Si](C)(C)C(C)(C)C)C=CC1=NC1=CC=CC(CO[Si](C)(C)C(C)(C)C)=C1	3642.2	Semi standard non polar	33892256
hydroxytorsemide,2TBDMS,isomer #6	CC(C)N=C(O)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CN([Si](C)(C)C(C)(C)C)C=CC1=NC1=CC=CC(CO)=C1	3580.1	Semi standard non polar	33892256
hydroxytorsemide,3TBDMS,isomer #1	CC(C)N=C(O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=C[NH]C=CC1=NC1=CC=CC(CO[Si](C)(C)C(C)(C)C)=C1	3569.3	Semi standard non polar	33892256
hydroxytorsemide,3TBDMS,isomer #1	CC(C)N=C(O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=C[NH]C=CC1=NC1=CC=CC(CO[Si](C)(C)C(C)(C)C)=C1	3842.3	Standard non polar	33892256
hydroxytorsemide,3TBDMS,isomer #1	CC(C)N=C(O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=C[NH]C=CC1=NC1=CC=CC(CO[Si](C)(C)C(C)(C)C)=C1	4252.8	Standard polar	33892256
hydroxytorsemide,3TBDMS,isomer #2	CC(C)N=C(NS(=O)(=O)C1=CN([Si](C)(C)C(C)(C)C)C=CC1=NC1=CC=CC(CO[Si](C)(C)C(C)(C)C)=C1)O[Si](C)(C)C(C)(C)C	3768.3	Semi standard non polar	33892256
hydroxytorsemide,3TBDMS,isomer #2	CC(C)N=C(NS(=O)(=O)C1=CN([Si](C)(C)C(C)(C)C)C=CC1=NC1=CC=CC(CO[Si](C)(C)C(C)(C)C)=C1)O[Si](C)(C)C(C)(C)C	3796.8	Standard non polar	33892256
hydroxytorsemide,3TBDMS,isomer #2	CC(C)N=C(NS(=O)(=O)C1=CN([Si](C)(C)C(C)(C)C)C=CC1=NC1=CC=CC(CO[Si](C)(C)C(C)(C)C)=C1)O[Si](C)(C)C(C)(C)C	4384.2	Standard polar	33892256
hydroxytorsemide,3TBDMS,isomer #3	CC(C)N=C(O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CN([Si](C)(C)C(C)(C)C)C=CC1=NC1=CC=CC(CO)=C1	3702.0	Semi standard non polar	33892256
hydroxytorsemide,3TBDMS,isomer #3	CC(C)N=C(O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CN([Si](C)(C)C(C)(C)C)C=CC1=NC1=CC=CC(CO)=C1	3996.7	Standard non polar	33892256
hydroxytorsemide,3TBDMS,isomer #3	CC(C)N=C(O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CN([Si](C)(C)C(C)(C)C)C=CC1=NC1=CC=CC(CO)=C1	4416.6	Standard polar	33892256
hydroxytorsemide,3TBDMS,isomer #4	CC(C)N=C(O)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CN([Si](C)(C)C(C)(C)C)C=CC1=NC1=CC=CC(CO[Si](C)(C)C(C)(C)C)=C1	3772.7	Semi standard non polar	33892256
hydroxytorsemide,3TBDMS,isomer #4	CC(C)N=C(O)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CN([Si](C)(C)C(C)(C)C)C=CC1=NC1=CC=CC(CO[Si](C)(C)C(C)(C)C)=C1	3993.8	Standard non polar	33892256
hydroxytorsemide,3TBDMS,isomer #4	CC(C)N=C(O)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CN([Si](C)(C)C(C)(C)C)C=CC1=NC1=CC=CC(CO[Si](C)(C)C(C)(C)C)=C1	4422.8	Standard polar	33892256
hydroxytorsemide,4TBDMS,isomer #1	CC(C)N=C(O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CN([Si](C)(C)C(C)(C)C)C=CC1=NC1=CC=CC(CO[Si](C)(C)C(C)(C)C)=C1	3871.2	Semi standard non polar	33892256
hydroxytorsemide,4TBDMS,isomer #1	CC(C)N=C(O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CN([Si](C)(C)C(C)(C)C)C=CC1=NC1=CC=CC(CO[Si](C)(C)C(C)(C)C)=C1	4229.3	Standard non polar	33892256
hydroxytorsemide,4TBDMS,isomer #1	CC(C)N=C(O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CN([Si](C)(C)C(C)(C)C)C=CC1=NC1=CC=CC(CO[Si](C)(C)C(C)(C)C)=C1	4187.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - hydroxytorsemide GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-4925000000-ac2821bc8f7791b290b8	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - hydroxytorsemide GC-MS (2 TMS) - 70eV, Positive	splash10-006x-9722600000-a310f9381d0a5cb7c1b4	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - hydroxytorsemide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - hydroxytorsemide 10V, Positive-QTOF	splash10-07wa-2059000000-6b301bc03c8f4ae56ee4	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - hydroxytorsemide 20V, Positive-QTOF	splash10-0a4i-9483000000-df9ba4f1cd1d32fdbbfb	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - hydroxytorsemide 40V, Positive-QTOF	splash10-0a4i-9410000000-6ed1dd332e428de21417	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - hydroxytorsemide 10V, Negative-QTOF	splash10-08fs-2229000000-94bebd42dfd71a132af8	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - hydroxytorsemide 20V, Negative-QTOF	splash10-004j-1493000000-518b06e2d704aa632a5c	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - hydroxytorsemide 40V, Negative-QTOF	splash10-0a6r-9530000000-dd3b3279437ac31feffc	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - hydroxytorsemide 10V, Negative-QTOF	splash10-004j-0695000000-97bad5846829e0e421b8	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - hydroxytorsemide 20V, Negative-QTOF	splash10-004j-3590000000-79855521ffdf2508def5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - hydroxytorsemide 40V, Negative-QTOF	splash10-0002-4910000000-8502c248ed1871e07bad	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - hydroxytorsemide 10V, Positive-QTOF	splash10-00lr-0095000000-980ef858fde0693f9532	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - hydroxytorsemide 20V, Positive-QTOF	splash10-03di-0090000000-f653f3123d2d4d01817a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - hydroxytorsemide 40V, Positive-QTOF	splash10-000t-2970000000-cd028561f2366be97590	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	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

14475217

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

Not Available

Showing metabocard for hydroxytorsemide (HMDB0060982)

MOL for HMDB0060982 (hydroxytorsemide)

3D MOL for HMDB0060982 (hydroxytorsemide)

3D SDF for HMDB0060982 (hydroxytorsemide)

3D-SDF for HMDB0060982 (hydroxytorsemide)

PDB for HMDB0060982 (hydroxytorsemide)

3D PDB for HMDB0060982 (hydroxytorsemide)

SMILES for HMDB0060982 (hydroxytorsemide)

INCHI for HMDB0060982 (hydroxytorsemide)

Structure for HMDB0060982 (hydroxytorsemide)

3D Structure for HMDB0060982 (hydroxytorsemide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra