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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:00:53 UTC

Update Date

2021-09-14 14:59:54 UTC

HMDB ID

HMDB0014029

Secondary Accession Numbers

HMDB14029

Metabolite Identification

Common Name

Methylhydroxygliclazide

Description

Methylhydroxygliclazide is only found in individuals that have used or taken Gliclazide. Methylhydroxygliclazide is a metabolite of Gliclazide. Methylhydroxygliclazide belongs to the family of Benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.

Structure

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

HMDB0014029
     RDKit          3D
Methylhydroxygliclazide
 44 46  0  0  0  0  0  0  0  0999 V2000
   -0.2339    1.5731   -1.0980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2248    0.6231   -0.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3324   -0.2523   -0.2471 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4119   -0.1225   -1.1060 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0822    1.1277   -0.8280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2379    0.7759    0.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5474    1.1343   -0.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5176    0.1717    0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7275   -1.1367   -0.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2974   -0.7126    0.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3644   -1.1700   -0.9157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8491    0.4428    0.6466 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1724    1.5250    0.6114 S   0  0  0  0  0  6  0  0  0  0  0  0
    1.9662    2.5331   -0.4782 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3149    2.2785    1.9123 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6922    0.6866    0.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4119    0.1981    1.4420 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6115   -0.4632    1.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1439   -0.6672   -0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4455   -1.3895   -0.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7125   -2.1930    0.9223 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4373   -0.1865   -1.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2300    0.4790   -0.8872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3473   -1.0540    0.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4350    1.8580   -0.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4476    1.5460   -1.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1495    1.2961    1.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8205    2.1984   -0.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4063    0.9153   -1.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6429    0.3857    1.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4735    0.0769   -0.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0718   -1.8862    0.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7823   -1.4711   -1.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9487   -1.0843    1.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9100   -2.1203   -0.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9785   -1.3489   -1.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8113   -0.3700    1.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9995    0.3541    2.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1857   -0.8502    2.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2601   -0.6029   -0.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4586   -1.9207   -1.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1625   -1.6935    1.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8521   -0.3424   -2.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6743    0.8583   -1.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  2 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  2  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  2  0
 11  4  1  0
 23 16  1  0
 10  6  1  0
  3 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
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 11 35  1  0
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 12 37  1  0
 17 38  1  0
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 20 40  1  0
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 21 42  1  0
 22 43  1  0
 23 44  1  0
M  END

[NO NAME]
  Mrv0541 09021217592D          
Created with ChemWriter - http://chemwriter.com
 23 25  0  0  0  0            999 V2000
    3.3002   -0.3808    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9503   -0.3808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0147    0.0318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5857   -0.7933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7753   -1.8098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9503   -1.8098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7127   -1.0953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0449   -1.3973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0449   -2.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8257   -1.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8257   -2.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2603   -1.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2603   -2.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3072   -1.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5378   -1.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8877    0.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3002    1.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0626    0.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0626    1.7628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8877    1.7628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501    1.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501    2.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8251    2.4773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  1 16  1  0  0  0  0
  2 15  2  0  0  0  0
  5  6  1  0  0  0  0
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  8  9  1  0  0  0  0
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 10 14  1  0  0  0  0
 11 14  1  0  0  0  0
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 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
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 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0014029

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CC2CCCC2C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H21N3O4S/c19-10-11-4-6-14(7-5-11)23(21,22)17-15(20)16-18-8-12-2-1-3-13(12)9-18/h4-7,12-13,19H,1-3,8-10H2,(H2,16,17,20)

> <INCHI_KEY>
IHCHVBQHVIUSTM-UHFFFAOYSA-N

> <FORMULA>
C15H21N3O4S

> <MOLECULAR_WEIGHT>
339.41

> <EXACT_MASS>
339.125276865

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
35.21372515678393

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[4-(hydroxymethyl)benzenesulfonyl]-3-{octahydrocyclopenta[c]pyrrol-2-yl}urea

> <ALOGPS_LOGP>
0.68

> <JCHEM_LOGP>
0.45286992899999956

> <ALOGPS_LOGS>
-2.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.930153144286987

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.065062552095641

> <JCHEM_PKA_STRONGEST_BASIC>
1.3581544799465546

> <JCHEM_POLAR_SURFACE_AREA>
98.74000000000001

> <JCHEM_REFRACTIVITY>
85.6508

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.61e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{hexahydro-1H-cyclopenta[c]pyrrol-2-yl}-1-[4-(hydroxymethyl)benzenesulfonyl]urea

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0014029
     RDKit          3D
Methylhydroxygliclazide
 44 46  0  0  0  0  0  0  0  0999 V2000
   -0.2339    1.5731   -1.0980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2248    0.6231   -0.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3324   -0.2523   -0.2471 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4119   -0.1225   -1.1060 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0822    1.1277   -0.8280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2379    0.7759    0.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5474    1.1343   -0.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5176    0.1717    0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7275   -1.1367   -0.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2974   -0.7126    0.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3644   -1.1700   -0.9157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8491    0.4428    0.6466 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1724    1.5250    0.6114 S   0  0  0  0  0  6  0  0  0  0  0  0
    1.9662    2.5331   -0.4782 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3149    2.2785    1.9123 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6922    0.6866    0.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4119    0.1981    1.4420 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6115   -0.4632    1.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1439   -0.6672   -0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4455   -1.3895   -0.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7125   -2.1930    0.9223 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4373   -0.1865   -1.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2300    0.4790   -0.8872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3473   -1.0540    0.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4350    1.8580   -0.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4476    1.5460   -1.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1495    1.2961    1.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8205    2.1984   -0.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4063    0.9153   -1.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6429    0.3857    1.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4735    0.0769   -0.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0718   -1.8862    0.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7823   -1.4711   -1.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9487   -1.0843    1.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9100   -2.1203   -0.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9785   -1.3489   -1.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8113   -0.3700    1.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9995    0.3541    2.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1857   -0.8502    2.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2601   -0.6029   -0.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4586   -1.9207   -1.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1625   -1.6935    1.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8521   -0.3424   -2.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6743    0.8583   -1.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  2 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  2  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  2  0
 11  4  1  0
 23 16  1  0
 10  6  1  0
  3 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 11 35  1  0
 11 36  1  0
 12 37  1  0
 17 38  1  0
 18 39  1  0
 20 40  1  0
 20 41  1  0
 21 42  1  0
 22 43  1  0
 23 44  1  0
M  END

HEADER    PROTEIN                                 02-SEP-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: [NO NAME]                                         
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-12         0                                  
HETATM    1  S   UNK     0       6.160  -0.711   0.000  0.00  0.00           S+0
HETATM    2  O   UNK     0       9.241  -0.711   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       7.494   0.059   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       4.827  -1.481   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0      10.781  -3.378   0.000  0.00  0.00           N+0
HETATM    6  N   UNK     0       9.241  -3.378   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0       6.930  -2.045   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      13.150  -2.608   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.150  -4.148   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.608  -2.139   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.608  -4.618   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.686  -2.132   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.686  -4.624   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      15.507  -3.378   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.471  -2.045   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.390   0.623   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.160   1.957   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.850   0.623   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.850   3.291   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.390   3.291   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.080   1.957   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.080   4.624   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.540   4.624   0.000  0.00  0.00           O+0
CONECT    1    3    4    7   16                                             
CONECT    2   15                                                            
CONECT    3    1                                                            
CONECT    4    1                                                            
CONECT    5    6   12   13                                                  
CONECT    6    5   15                                                       
CONECT    7    1   15                                                       
CONECT    8    9   10   12                                                  
CONECT    9    8   11   13                                                  
CONECT   10    8   14                                                       
CONECT   11    9   14                                                       
CONECT   12    5    8                                                       
CONECT   13    5    9                                                       
CONECT   14   10   11                                                       
CONECT   15    2    6    7                                                  
CONECT   16    1   17   18                                                  
CONECT   17   16   20                                                       
CONECT   18   16   21                                                       
CONECT   19   20   21   22                                                  
CONECT   20   17   19                                                       
CONECT   21   18   19                                                       
CONECT   22   19   23                                                       
CONECT   23   22                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   50    0
END

COMPND    HMDB0014029
HETATM    1  O1  UNL     1      -0.234   1.573  -1.098  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.225   0.623  -0.255  1.00  0.00           C  
HETATM    3  N1  UNL     1      -1.332  -0.252  -0.247  1.00  0.00           N  
HETATM    4  N2  UNL     1      -2.412  -0.122  -1.106  1.00  0.00           N  
HETATM    5  C2  UNL     1      -3.082   1.128  -0.828  1.00  0.00           C  
HETATM    6  C3  UNL     1      -4.238   0.776   0.087  1.00  0.00           C  
HETATM    7  C4  UNL     1      -5.547   1.134  -0.623  1.00  0.00           C  
HETATM    8  C5  UNL     1      -6.518   0.172   0.007  1.00  0.00           C  
HETATM    9  C6  UNL     1      -5.728  -1.137  -0.096  1.00  0.00           C  
HETATM   10  C7  UNL     1      -4.297  -0.713   0.182  1.00  0.00           C  
HETATM   11  C8  UNL     1      -3.364  -1.170  -0.916  1.00  0.00           C  
HETATM   12  N3  UNL     1       0.849   0.443   0.647  1.00  0.00           N  
HETATM   13  S1  UNL     1       2.172   1.525   0.611  1.00  0.00           S  
HETATM   14  O2  UNL     1       1.966   2.533  -0.478  1.00  0.00           O  
HETATM   15  O3  UNL     1       2.315   2.279   1.912  1.00  0.00           O  
HETATM   16  C9  UNL     1       3.692   0.687   0.364  1.00  0.00           C  
HETATM   17  C10 UNL     1       4.412   0.198   1.442  1.00  0.00           C  
HETATM   18  C11 UNL     1       5.612  -0.463   1.250  1.00  0.00           C  
HETATM   19  C12 UNL     1       6.144  -0.667  -0.006  1.00  0.00           C  
HETATM   20  C13 UNL     1       7.445  -1.389  -0.187  1.00  0.00           C  
HETATM   21  O4  UNL     1       7.713  -2.193   0.922  1.00  0.00           O  
HETATM   22  C14 UNL     1       5.437  -0.186  -1.086  1.00  0.00           C  
HETATM   23  C15 UNL     1       4.230   0.479  -0.887  1.00  0.00           C  
HETATM   24  H1  UNL     1      -1.347  -1.054   0.451  1.00  0.00           H  
HETATM   25  H2  UNL     1      -2.435   1.858  -0.296  1.00  0.00           H  
HETATM   26  H3  UNL     1      -3.448   1.546  -1.793  1.00  0.00           H  
HETATM   27  H4  UNL     1      -4.150   1.296   1.062  1.00  0.00           H  
HETATM   28  H5  UNL     1      -5.821   2.198  -0.433  1.00  0.00           H  
HETATM   29  H6  UNL     1      -5.406   0.915  -1.696  1.00  0.00           H  
HETATM   30  H7  UNL     1      -6.643   0.386   1.074  1.00  0.00           H  
HETATM   31  H8  UNL     1      -7.473   0.077  -0.549  1.00  0.00           H  
HETATM   32  H9  UNL     1      -6.072  -1.886   0.625  1.00  0.00           H  
HETATM   33  H10 UNL     1      -5.782  -1.471  -1.147  1.00  0.00           H  
HETATM   34  H11 UNL     1      -3.949  -1.084   1.170  1.00  0.00           H  
HETATM   35  H12 UNL     1      -2.910  -2.120  -0.561  1.00  0.00           H  
HETATM   36  H13 UNL     1      -3.978  -1.349  -1.826  1.00  0.00           H  
HETATM   37  H14 UNL     1       0.811  -0.370   1.334  1.00  0.00           H  
HETATM   38  H15 UNL     1       4.000   0.354   2.428  1.00  0.00           H  
HETATM   39  H16 UNL     1       6.186  -0.850   2.085  1.00  0.00           H  
HETATM   40  H17 UNL     1       8.260  -0.603  -0.194  1.00  0.00           H  
HETATM   41  H18 UNL     1       7.459  -1.921  -1.136  1.00  0.00           H  
HETATM   42  H19 UNL     1       8.163  -1.693   1.657  1.00  0.00           H  
HETATM   43  H20 UNL     1       5.852  -0.342  -2.079  1.00  0.00           H  
HETATM   44  H21 UNL     1       3.674   0.858  -1.753  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   12
CONECT    3    4   24
CONECT    4    5   11
CONECT    5    6   25   26
CONECT    6    7   10   27
CONECT    7    8   28   29
CONECT    8    9   30   31
CONECT    9   10   32   33
CONECT   10   11   34
CONECT   11   35   36
CONECT   12   13   37
CONECT   13   14   14   15   15
CONECT   13   16
CONECT   16   17   17   23
CONECT   17   18   38
CONECT   18   19   19   39
CONECT   19   20   22
CONECT   20   21   40   41
CONECT   21   42
CONECT   22   23   23   43
CONECT   23   44
END

HMDB0014029
     RDKit          3D
Methylhydroxygliclazide
 44 46  0  0  0  0  0  0  0  0999 V2000
   -0.2339    1.5731   -1.0980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2248    0.6231   -0.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3324   -0.2523   -0.2471 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4119   -0.1225   -1.1060 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0822    1.1277   -0.8280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2379    0.7759    0.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5474    1.1343   -0.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5176    0.1717    0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7275   -1.1367   -0.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2974   -0.7126    0.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3644   -1.1700   -0.9157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8491    0.4428    0.6466 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1724    1.5250    0.6114 S   0  0  0  0  0  6  0  0  0  0  0  0
    1.9662    2.5331   -0.4782 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3149    2.2785    1.9123 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6922    0.6866    0.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4119    0.1981    1.4420 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6115   -0.4632    1.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1439   -0.6672   -0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4455   -1.3895   -0.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7125   -2.1930    0.9223 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4373   -0.1865   -1.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2300    0.4790   -0.8872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3473   -1.0540    0.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4350    1.8580   -0.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4476    1.5460   -1.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1495    1.2961    1.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8205    2.1984   -0.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4063    0.9153   -1.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6429    0.3857    1.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4735    0.0769   -0.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0718   -1.8862    0.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7823   -1.4711   -1.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9487   -1.0843    1.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9100   -2.1203   -0.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9785   -1.3489   -1.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8113   -0.3700    1.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9995    0.3541    2.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1857   -0.8502    2.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2601   -0.6029   -0.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4586   -1.9207   -1.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1625   -1.6935    1.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8521   -0.3424   -2.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6743    0.8583   -1.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  2 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  2  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  2  0
 11  4  1  0
 23 16  1  0
 10  6  1  0
  3 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 11 35  1  0
 11 36  1  0
 12 37  1  0
 17 38  1  0
 18 39  1  0
 20 40  1  0
 20 41  1  0
 21 42  1  0
 22 43  1  0
 23 44  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Hydroxygliclazide, (cis)-isomer	HMDB
Hydroxygliclazide	HMDB
N-[4-(Hydroxymethyl)benzenesulfonyl]-n'-{octahydrocyclopenta[c]pyrrol-2-yl}carbamimidate	HMDB
N-[4-(Hydroxymethyl)benzenesulphonyl]-n'-{octahydrocyclopenta[c]pyrrol-2-yl}carbamimidate	HMDB
N-[4-(Hydroxymethyl)benzenesulphonyl]-n'-{octahydrocyclopenta[c]pyrrol-2-yl}carbamimidic acid	HMDB

Chemical Formula

C₁₅H₂₁N₃O₄S

Average Molecular Weight

339.41

Monoisotopic Molecular Weight

339.125276865

IUPAC Name

1-[4-(hydroxymethyl)benzenesulfonyl]-3-{octahydrocyclopenta[c]pyrrol-2-yl}urea

Traditional Name

3-{hexahydro-1H-cyclopenta[c]pyrrol-2-yl}-1-[4-(hydroxymethyl)benzenesulfonyl]urea

CAS Registry Number

Not Available

SMILES

OCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CC2CCCC2C1

InChI Identifier

InChI=1S/C15H21N3O4S/c19-10-11-4-6-14(7-5-11)23(21,22)17-15(20)16-18-8-12-2-1-3-13(12)9-18/h4-7,12-13,19H,1-3,8-10H2,(H2,16,17,20)

InChI Key

IHCHVBQHVIUSTM-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
Benzyl alcohol
Sulfonylurea
Pyrrolidine
Semicarbazide
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Aminosulfonyl compound
Sulfonyl
Carbonic acid derivative
Azacycle
Organoheterocyclic compound
Alcohol
Hydrocarbon derivative
Organic oxide
Primary alcohol
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Aromatic 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: 21059682)

Organ

Liver (HMDB: HMDB0014029)
Kidney (HMDB: HMDB0014029)

Excreta

Biofluid or Excreta

Urine (PMID: 21059682)

Cellular substructure

Extracellular (HMDB: HMDB0014029)

Source

Endogenous

Endogenous (HMDB: HMDB0014029)

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	0.36 g/L	ALOGPS
logP	0.68	ALOGPS
logP	0.45	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	4.07	ChemAxon
pKa (Strongest Basic)	1.36	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	98.74 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	85.65 m³·mol⁻¹	ChemAxon
Polarizability	35.21 Å³	ChemAxon
Number of Rings	3	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]+	180.295	31661259
DarkChem	[M-H]-	176.778	31661259
DeepCCS	[M+H]+	174.019	30932474
DeepCCS	[M-H]-	171.661	30932474
DeepCCS	[M-2H]-	205.179	30932474
DeepCCS	[M+Na]+	180.406	30932474
AllCCS	[M+H]+	177.5	32859911
AllCCS	[M+H-H2O]+	174.6	32859911
AllCCS	[M+NH4]+	180.2	32859911
AllCCS	[M+Na]+	180.9	32859911
AllCCS	[M-H]-	175.1	32859911
AllCCS	[M+Na-2H]-	175.2	32859911
AllCCS	[M+HCOO]-	175.4	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.	4.52 minutes	32390414
Predicted by Siyang on May 30, 2022	11.154 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.52 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	90.5 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1176.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	219.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	133.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	174.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	130.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	349.3 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	424.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	420.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	821.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	359.9 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	1309.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	263.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	277.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	367.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	206.6 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	206.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Methylhydroxygliclazide	OCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CC2CCCC2C1	4001.1	Standard polar	33892256
Methylhydroxygliclazide	OCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CC2CCCC2C1	2152.7	Standard non polar	33892256
Methylhydroxygliclazide	OCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CC2CCCC2C1	3117.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Methylhydroxygliclazide,1TMS,isomer #1	C[Si](C)(C)OCC1=CC=C(S(=O)(=O)NC(=O)NN2CC3CCCC3C2)C=C1	3144.4	Semi standard non polar	33892256
Methylhydroxygliclazide,1TMS,isomer #2	C[Si](C)(C)N(C(=O)NN1CC2CCCC2C1)S(=O)(=O)C1=CC=C(CO)C=C1	3031.9	Semi standard non polar	33892256
Methylhydroxygliclazide,1TMS,isomer #3	C[Si](C)(C)N(C(=O)NS(=O)(=O)C1=CC=C(CO)C=C1)N1CC2CCCC2C1	3013.3	Semi standard non polar	33892256
Methylhydroxygliclazide,2TMS,isomer #1	C[Si](C)(C)OCC1=CC=C(S(=O)(=O)N(C(=O)NN2CC3CCCC3C2)[Si](C)(C)C)C=C1	3012.3	Semi standard non polar	33892256
Methylhydroxygliclazide,2TMS,isomer #1	C[Si](C)(C)OCC1=CC=C(S(=O)(=O)N(C(=O)NN2CC3CCCC3C2)[Si](C)(C)C)C=C1	2963.3	Standard non polar	33892256
Methylhydroxygliclazide,2TMS,isomer #1	C[Si](C)(C)OCC1=CC=C(S(=O)(=O)N(C(=O)NN2CC3CCCC3C2)[Si](C)(C)C)C=C1	4211.4	Standard polar	33892256
Methylhydroxygliclazide,2TMS,isomer #2	C[Si](C)(C)OCC1=CC=C(S(=O)(=O)NC(=O)N(N2CC3CCCC3C2)[Si](C)(C)C)C=C1	3013.3	Semi standard non polar	33892256
Methylhydroxygliclazide,2TMS,isomer #2	C[Si](C)(C)OCC1=CC=C(S(=O)(=O)NC(=O)N(N2CC3CCCC3C2)[Si](C)(C)C)C=C1	2979.9	Standard non polar	33892256
Methylhydroxygliclazide,2TMS,isomer #2	C[Si](C)(C)OCC1=CC=C(S(=O)(=O)NC(=O)N(N2CC3CCCC3C2)[Si](C)(C)C)C=C1	4136.5	Standard polar	33892256
Methylhydroxygliclazide,2TMS,isomer #3	C[Si](C)(C)N(C(=O)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(CO)C=C1)N1CC2CCCC2C1	2954.9	Semi standard non polar	33892256
Methylhydroxygliclazide,2TMS,isomer #3	C[Si](C)(C)N(C(=O)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(CO)C=C1)N1CC2CCCC2C1	3098.3	Standard non polar	33892256
Methylhydroxygliclazide,2TMS,isomer #3	C[Si](C)(C)N(C(=O)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(CO)C=C1)N1CC2CCCC2C1	4165.2	Standard polar	33892256
Methylhydroxygliclazide,3TMS,isomer #1	C[Si](C)(C)OCC1=CC=C(S(=O)(=O)N(C(=O)N(N2CC3CCCC3C2)[Si](C)(C)C)[Si](C)(C)C)C=C1	2970.4	Semi standard non polar	33892256
Methylhydroxygliclazide,3TMS,isomer #1	C[Si](C)(C)OCC1=CC=C(S(=O)(=O)N(C(=O)N(N2CC3CCCC3C2)[Si](C)(C)C)[Si](C)(C)C)C=C1	3132.9	Standard non polar	33892256
Methylhydroxygliclazide,3TMS,isomer #1	C[Si](C)(C)OCC1=CC=C(S(=O)(=O)N(C(=O)N(N2CC3CCCC3C2)[Si](C)(C)C)[Si](C)(C)C)C=C1	3891.2	Standard polar	33892256
Methylhydroxygliclazide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1=CC=C(S(=O)(=O)NC(=O)NN2CC3CCCC3C2)C=C1	3372.0	Semi standard non polar	33892256
Methylhydroxygliclazide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=O)NN1CC2CCCC2C1)S(=O)(=O)C1=CC=C(CO)C=C1	3299.7	Semi standard non polar	33892256
Methylhydroxygliclazide,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(=O)NS(=O)(=O)C1=CC=C(CO)C=C1)N1CC2CCCC2C1	3287.1	Semi standard non polar	33892256
Methylhydroxygliclazide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1=CC=C(S(=O)(=O)N(C(=O)NN2CC3CCCC3C2)[Si](C)(C)C(C)(C)C)C=C1	3533.9	Semi standard non polar	33892256
Methylhydroxygliclazide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1=CC=C(S(=O)(=O)N(C(=O)NN2CC3CCCC3C2)[Si](C)(C)C(C)(C)C)C=C1	3393.9	Standard non polar	33892256
Methylhydroxygliclazide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1=CC=C(S(=O)(=O)N(C(=O)NN2CC3CCCC3C2)[Si](C)(C)C(C)(C)C)C=C1	4273.5	Standard polar	33892256
Methylhydroxygliclazide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1=CC=C(S(=O)(=O)NC(=O)N(N2CC3CCCC3C2)[Si](C)(C)C(C)(C)C)C=C1	3502.8	Semi standard non polar	33892256
Methylhydroxygliclazide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1=CC=C(S(=O)(=O)NC(=O)N(N2CC3CCCC3C2)[Si](C)(C)C(C)(C)C)C=C1	3434.7	Standard non polar	33892256
Methylhydroxygliclazide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1=CC=C(S(=O)(=O)NC(=O)N(N2CC3CCCC3C2)[Si](C)(C)C(C)(C)C)C=C1	4158.2	Standard polar	33892256
Methylhydroxygliclazide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(=O)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(CO)C=C1)N1CC2CCCC2C1	3506.3	Semi standard non polar	33892256
Methylhydroxygliclazide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(=O)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(CO)C=C1)N1CC2CCCC2C1	3589.3	Standard non polar	33892256
Methylhydroxygliclazide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(=O)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(CO)C=C1)N1CC2CCCC2C1	4180.1	Standard polar	33892256
Methylhydroxygliclazide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1=CC=C(S(=O)(=O)N(C(=O)N(N2CC3CCCC3C2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3728.4	Semi standard non polar	33892256
Methylhydroxygliclazide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1=CC=C(S(=O)(=O)N(C(=O)N(N2CC3CCCC3C2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3805.4	Standard non polar	33892256
Methylhydroxygliclazide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1=CC=C(S(=O)(=O)N(C(=O)N(N2CC3CCCC3C2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3975.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Methylhydroxygliclazide GC-MS (Non-derivatized) - 70eV, Positive	splash10-097i-3913000000-d5b7a9fe572c5cfdd314	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methylhydroxygliclazide GC-MS (1 TMS) - 70eV, Positive	splash10-00di-7902000000-139b672ed53e779ac8e4	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methylhydroxygliclazide 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 - Methylhydroxygliclazide 10V, Positive-QTOF	splash10-00dl-0907000000-bada486d2e0053d28965	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methylhydroxygliclazide 20V, Positive-QTOF	splash10-004i-0900000000-e3d4f2208243d45f3441	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methylhydroxygliclazide 40V, Positive-QTOF	splash10-0ar0-9400000000-3997fb8164854274b194	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methylhydroxygliclazide 10V, Negative-QTOF	splash10-000i-0729000000-def7f3e3241c90a07ab7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methylhydroxygliclazide 20V, Negative-QTOF	splash10-002r-1910000000-4f2219f12aa45842a141	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methylhydroxygliclazide 40V, Negative-QTOF	splash10-004r-5900000000-afb3ae7c4e7995d4aeb1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methylhydroxygliclazide 10V, Negative-QTOF	splash10-000i-0209000000-8eabf2f080be4e388ccf	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methylhydroxygliclazide 20V, Negative-QTOF	splash10-000i-2932000000-4ed4470b46f14273503b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methylhydroxygliclazide 40V, Negative-QTOF	splash10-0a4r-5900000000-291c5c0d4caa2319ce64	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methylhydroxygliclazide 10V, Positive-QTOF	splash10-0f6x-0907000000-b1a366244c3debf36e66	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methylhydroxygliclazide 20V, Positive-QTOF	splash10-03dl-0903000000-5db0bc6e7a1b362a3196	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methylhydroxygliclazide 40V, Positive-QTOF	splash10-0btc-6910000000-39d9717a7a409936f235	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular

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	Taking drug identified by DrugBank entry	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry	21059682	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

166865

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

192219

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 Methylhydroxygliclazide (HMDB0014029)

MOL for HMDB0014029 (Methylhydroxygliclazide)

3D MOL for HMDB0014029 (Methylhydroxygliclazide)

3D SDF for HMDB0014029 (Methylhydroxygliclazide)

3D-SDF for HMDB0014029 (Methylhydroxygliclazide)

PDB for HMDB0014029 (Methylhydroxygliclazide)

3D PDB for HMDB0014029 (Methylhydroxygliclazide)

SMILES for HMDB0014029 (Methylhydroxygliclazide)

INCHI for HMDB0014029 (Methylhydroxygliclazide)

Structure for HMDB0014029 (Methylhydroxygliclazide)

3D Structure for HMDB0014029 (Methylhydroxygliclazide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra