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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 14:59:42 UTC

HMDB ID

HMDB0014028

Secondary Accession Numbers

HMDB14028

Metabolite Identification

Common Name

6-Hydroxygliclazide

Description

6-Hydroxygliclazide is only found in individuals that have used or taken Gliclazide. 6-Hydroxygliclazide is a metabolite of Gliclazide. 6-hydroxygliclazide 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

HMDB0014028
     RDKit          3D
6-Hydroxygliclazide
 44 46  0  0  0  0  0  0  0  0999 V2000
    5.8773   -1.4223    2.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1657   -0.6621    1.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9259    0.7020    1.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2953    1.3736    0.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8622    0.7425   -0.8694 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0660    1.6642   -2.0985 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.6284    1.3144   -3.4568 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4262    3.1349   -1.8858 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3706    1.4972   -2.1305 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5753    0.7270   -1.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9663   -0.0096   -0.3762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8683    0.7061   -1.4933 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931   -0.0334   -0.7188 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8411    0.2883    0.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2046   -0.1985    1.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2495    0.8927    1.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5304    0.0673    0.9690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1633   -0.9352   -0.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7575   -2.1634    0.2221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6773   -1.0951   -0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9398   -0.4586   -1.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1096   -0.6133   -0.9446 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7556   -1.3183    0.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0226   -0.8443    3.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8957   -1.6399    1.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3775   -2.3931    2.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2587    1.1975    2.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1087    2.4474    0.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8698    2.0696   -2.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2508    1.3070   -2.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7177    1.3808    0.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0535   -0.2069    1.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2104   -0.7328    2.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1717    1.4500    0.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2437    1.5459    1.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4062    0.6765    0.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6097   -0.4705    1.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5497   -0.5737   -1.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3975   -2.9008   -0.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3484   -2.1280    0.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7520   -1.2095   -2.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5771    0.3170   -1.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7681   -1.1188   -1.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8878   -2.3740   -0.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  2  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 10 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
 18 19  1  0
 18 20  1  0
 20 21  1  0
  5 22  1  0
 22 23  2  0
 23  2  1  0
 21 13  1  0
 20 15  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  4 28  1  0
  9 29  1  0
 12 30  1  0
 14 31  1  0
 14 32  1  0
 15 33  1  0
 16 34  1  0
 16 35  1  0
 17 36  1  0
 17 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  1  0
 21 41  1  0
 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
    8.0820   -0.3616    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
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 15  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 14  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 10 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0014028

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CC2CCC(O)C2C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H21N3O4S/c1-10-2-5-12(6-3-10)23(21,22)17-15(20)16-18-8-11-4-7-14(19)13(11)9-18/h2-3,5-6,11,13-14,19H,4,7-9H2,1H3,(H2,16,17,20)

> <INCHI_KEY>
VUUZEWXIRFGRFE-UHFFFAOYSA-N

> <FORMULA>
C15H21N3O4S

> <MOLECULAR_WEIGHT>
339.41

> <EXACT_MASS>
339.125276865

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
35.05878350565277

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.26

> <JCHEM_LOGP>
0.38847928566666606

> <ALOGPS_LOGS>
-2.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.996812947249207

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.069307302158064

> <JCHEM_PKA_STRONGEST_BASIC>
1.0303334745792052

> <JCHEM_POLAR_SURFACE_AREA>
98.74000000000001

> <JCHEM_REFRACTIVITY>
85.44680000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.38e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0014028
     RDKit          3D
6-Hydroxygliclazide
 44 46  0  0  0  0  0  0  0  0999 V2000
    5.8773   -1.4223    2.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1657   -0.6621    1.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9259    0.7020    1.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2953    1.3736    0.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8622    0.7425   -0.8694 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0660    1.6642   -2.0985 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.6284    1.3144   -3.4568 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4262    3.1349   -1.8858 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3706    1.4972   -2.1305 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5753    0.7270   -1.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9663   -0.0096   -0.3762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8683    0.7061   -1.4933 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931   -0.0334   -0.7188 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8411    0.2883    0.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2046   -0.1985    1.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2495    0.8927    1.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5304    0.0673    0.9690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1633   -0.9352   -0.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7575   -2.1634    0.2221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6773   -1.0951   -0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9398   -0.4586   -1.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1096   -0.6133   -0.9446 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7556   -1.3183    0.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0226   -0.8443    3.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8957   -1.6399    1.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3775   -2.3931    2.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2587    1.1975    2.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1087    2.4474    0.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8698    2.0696   -2.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2508    1.3070   -2.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7177    1.3808    0.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0535   -0.2069    1.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2104   -0.7328    2.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1717    1.4500    0.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2437    1.5459    1.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4062    0.6765    0.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6097   -0.4705    1.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5497   -0.5737   -1.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3975   -2.9008   -0.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3484   -2.1280    0.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7520   -1.2095   -2.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5771    0.3170   -1.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7681   -1.1188   -1.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8878   -2.3740   -0.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  2  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 10 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
 18 19  1  0
 18 20  1  0
 20 21  1  0
  5 22  1  0
 22 23  2  0
 23  2  1  0
 21 13  1  0
 20 15  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  4 28  1  0
  9 29  1  0
 12 30  1  0
 14 31  1  0
 14 32  1  0
 15 33  1  0
 16 34  1  0
 16 35  1  0
 17 36  1  0
 17 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  1  0
 21 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      15.086  -0.675   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   23                                                  
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                                                            
CONECT   23   10                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   50    0
END

COMPND    HMDB0014028
HETATM    1  C1  UNL     1       5.877  -1.422   2.267  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.166  -0.662   1.193  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.926   0.702   1.286  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.295   1.374   0.287  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.862   0.743  -0.869  1.00  0.00           C  
HETATM    6  S1  UNL     1       3.066   1.664  -2.098  1.00  0.00           S  
HETATM    7  O1  UNL     1       3.628   1.314  -3.457  1.00  0.00           O  
HETATM    8  O2  UNL     1       3.426   3.135  -1.886  1.00  0.00           O  
HETATM    9  N1  UNL     1       1.371   1.497  -2.130  1.00  0.00           N  
HETATM   10  C6  UNL     1       0.575   0.727  -1.315  1.00  0.00           C  
HETATM   11  O3  UNL     1       0.966  -0.010  -0.376  1.00  0.00           O  
HETATM   12  N2  UNL     1      -0.868   0.706  -1.493  1.00  0.00           N  
HETATM   13  N3  UNL     1      -1.693  -0.033  -0.719  1.00  0.00           N  
HETATM   14  C7  UNL     1      -1.841   0.288   0.655  1.00  0.00           C  
HETATM   15  C8  UNL     1      -3.205  -0.198   1.086  1.00  0.00           C  
HETATM   16  C9  UNL     1      -4.249   0.893   1.049  1.00  0.00           C  
HETATM   17  C10 UNL     1      -5.530   0.067   0.969  1.00  0.00           C  
HETATM   18  C11 UNL     1      -5.163  -0.935  -0.126  1.00  0.00           C  
HETATM   19  O4  UNL     1      -5.757  -2.163   0.222  1.00  0.00           O  
HETATM   20  C12 UNL     1      -3.677  -1.095  -0.057  1.00  0.00           C  
HETATM   21  C13 UNL     1      -2.940  -0.459  -1.239  1.00  0.00           C  
HETATM   22  C14 UNL     1       4.110  -0.613  -0.945  1.00  0.00           C  
HETATM   23  C15 UNL     1       4.756  -1.318   0.076  1.00  0.00           C  
HETATM   24  H1  UNL     1       6.023  -0.844   3.185  1.00  0.00           H  
HETATM   25  H2  UNL     1       6.896  -1.640   1.811  1.00  0.00           H  
HETATM   26  H3  UNL     1       5.377  -2.393   2.400  1.00  0.00           H  
HETATM   27  H4  UNL     1       5.259   1.197   2.172  1.00  0.00           H  
HETATM   28  H5  UNL     1       4.109   2.447   0.363  1.00  0.00           H  
HETATM   29  H6  UNL     1       0.870   2.070  -2.888  1.00  0.00           H  
HETATM   30  H7  UNL     1      -1.251   1.307  -2.268  1.00  0.00           H  
HETATM   31  H8  UNL     1      -1.718   1.381   0.862  1.00  0.00           H  
HETATM   32  H9  UNL     1      -1.054  -0.207   1.266  1.00  0.00           H  
HETATM   33  H10 UNL     1      -3.210  -0.733   2.058  1.00  0.00           H  
HETATM   34  H11 UNL     1      -4.172   1.450   0.100  1.00  0.00           H  
HETATM   35  H12 UNL     1      -4.244   1.546   1.936  1.00  0.00           H  
HETATM   36  H13 UNL     1      -6.406   0.677   0.701  1.00  0.00           H  
HETATM   37  H14 UNL     1      -5.610  -0.471   1.915  1.00  0.00           H  
HETATM   38  H15 UNL     1      -5.550  -0.574  -1.086  1.00  0.00           H  
HETATM   39  H16 UNL     1      -5.398  -2.901  -0.343  1.00  0.00           H  
HETATM   40  H17 UNL     1      -3.348  -2.128   0.112  1.00  0.00           H  
HETATM   41  H18 UNL     1      -2.752  -1.210  -2.058  1.00  0.00           H  
HETATM   42  H19 UNL     1      -3.577   0.317  -1.696  1.00  0.00           H  
HETATM   43  H20 UNL     1       3.768  -1.119  -1.857  1.00  0.00           H  
HETATM   44  H21 UNL     1       4.888  -2.374  -0.102  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3    3   23
CONECT    3    4   27
CONECT    4    5    5   28
CONECT    5    6   22
CONECT    6    7    7    8    8
CONECT    6    9
CONECT    9   10   29
CONECT   10   11   11   12
CONECT   12   13   30
CONECT   13   14   21
CONECT   14   15   31   32
CONECT   15   16   20   33
CONECT   16   17   34   35
CONECT   17   18   36   37
CONECT   18   19   20   38
CONECT   19   39
CONECT   20   21   40
CONECT   21   41   42
CONECT   22   23   23   43
CONECT   23   44
END

HMDB0014028
     RDKit          3D
6-Hydroxygliclazide
 44 46  0  0  0  0  0  0  0  0999 V2000
    5.8773   -1.4223    2.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1657   -0.6621    1.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9259    0.7020    1.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2953    1.3736    0.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8622    0.7425   -0.8694 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0660    1.6642   -2.0985 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.6284    1.3144   -3.4568 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4262    3.1349   -1.8858 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3706    1.4972   -2.1305 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5753    0.7270   -1.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9663   -0.0096   -0.3762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8683    0.7061   -1.4933 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931   -0.0334   -0.7188 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8411    0.2883    0.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2046   -0.1985    1.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2495    0.8927    1.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5304    0.0673    0.9690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1633   -0.9352   -0.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7575   -2.1634    0.2221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6773   -1.0951   -0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9398   -0.4586   -1.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1096   -0.6133   -0.9446 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7556   -1.3183    0.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0226   -0.8443    3.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8957   -1.6399    1.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3775   -2.3931    2.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2587    1.1975    2.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1087    2.4474    0.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8698    2.0696   -2.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2508    1.3070   -2.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7177    1.3808    0.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0535   -0.2069    1.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2104   -0.7328    2.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1717    1.4500    0.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2437    1.5459    1.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4062    0.6765    0.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6097   -0.4705    1.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5497   -0.5737   -1.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3975   -2.9008   -0.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3484   -2.1280    0.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7520   -1.2095   -2.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5771    0.3170   -1.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7681   -1.1188   -1.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8878   -2.3740   -0.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  2  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 10 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
 18 19  1  0
 18 20  1  0
 20 21  1  0
  5 22  1  0
 22 23  2  0
 23  2  1  0
 21 13  1  0
 20 15  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  4 28  1  0
  9 29  1  0
 12 30  1  0
 14 31  1  0
 14 32  1  0
 15 33  1  0
 16 34  1  0
 16 35  1  0
 17 36  1  0
 17 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  1  0
 21 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
N'-{4-hydroxy-octahydrocyclopenta[c]pyrrol-2-yl}-N-(4-methylbenzenesulfonyl)carbamimidate	HMDB
N'-{4-hydroxy-octahydrocyclopenta[c]pyrrol-2-yl}-N-(4-methylbenzenesulphonyl)carbamimidate	HMDB
N'-{4-hydroxy-octahydrocyclopenta[c]pyrrol-2-yl}-N-(4-methylbenzenesulphonyl)carbamimidic acid	HMDB

Chemical Formula

C₁₅H₂₁N₃O₄S

Average Molecular Weight

339.41

Monoisotopic Molecular Weight

339.125276865

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CC2CCC(O)C2C1

InChI Identifier

InChI=1S/C15H21N3O4S/c1-10-2-5-12(6-3-10)23(21,22)17-15(20)16-18-8-11-4-7-14(19)13(11)9-18/h2-3,5-6,11,13-14,19H,4,7-9H2,1H3,(H2,16,17,20)

InChI Key

VUUZEWXIRFGRFE-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
Tosyl compound
Benzenesulfonyl group
Toluene
Sulfonylurea
Cyclic alcohol
Pyrrolidine
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Sulfonyl
Aminosulfonyl compound
Secondary alcohol
Hydrazone
Azacycle
Organoheterocyclic compound
Organic oxide
Organopnictogen compound
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Alcohol
Organic oxygen compound
Hydrocarbon derivative
Organic nitrogen 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: 21059682)

Organ

Liver (HMDB: HMDB0014028)
Kidney (HMDB: HMDB0014028)

Excreta

Biofluid or Excreta

Urine (PMID: 21059682)

Cellular substructure

Extracellular (HMDB: HMDB0014028)

Source

Endogenous

Endogenous (HMDB: HMDB0014028)

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	0.54 g/L	ALOGPS
logP	0.26	ALOGPS
logP	0.39	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	4.07	ChemAxon
pKa (Strongest Basic)	1.03	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	2	ChemAxon
Refractivity	85.45 m³·mol⁻¹	ChemAxon
Polarizability	35.06 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]+	179.567	31661259
DarkChem	[M-H]-	178.743	31661259
DeepCCS	[M+H]+	172.369	30932474
DeepCCS	[M-H]-	170.011	30932474
DeepCCS	[M-2H]-	203.601	30932474
DeepCCS	[M+Na]+	178.829	30932474
AllCCS	[M+H]+	179.1	32859911
AllCCS	[M+H-H2O]+	176.2	32859911
AllCCS	[M+NH4]+	181.9	32859911
AllCCS	[M+Na]+	182.6	32859911
AllCCS	[M-H]-	175.4	32859911
AllCCS	[M+Na-2H]-	175.5	32859911
AllCCS	[M+HCOO]-	175.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6-Hydroxygliclazide	CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CC2CCC(O)C2C1	4068.3	Standard polar	33892256
6-Hydroxygliclazide	CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CC2CCC(O)C2C1	2109.1	Standard non polar	33892256
6-Hydroxygliclazide	CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CC2CCC(O)C2C1	3014.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
6-Hydroxygliclazide,1TMS,isomer #1	CC1=CC=C(S(=O)(=O)NC(=O)NN2CC3CCC(O[Si](C)(C)C)C3C2)C=C1	3057.7	Semi standard non polar	33892256
6-Hydroxygliclazide,1TMS,isomer #2	CC1=CC=C(S(=O)(=O)N(C(=O)NN2CC3CCC(O)C3C2)[Si](C)(C)C)C=C1	2970.2	Semi standard non polar	33892256
6-Hydroxygliclazide,1TMS,isomer #3	CC1=CC=C(S(=O)(=O)NC(=O)N(N2CC3CCC(O)C3C2)[Si](C)(C)C)C=C1	2961.4	Semi standard non polar	33892256
6-Hydroxygliclazide,2TMS,isomer #1	CC1=CC=C(S(=O)(=O)N(C(=O)NN2CC3CCC(O[Si](C)(C)C)C3C2)[Si](C)(C)C)C=C1	2921.6	Semi standard non polar	33892256
6-Hydroxygliclazide,2TMS,isomer #1	CC1=CC=C(S(=O)(=O)N(C(=O)NN2CC3CCC(O[Si](C)(C)C)C3C2)[Si](C)(C)C)C=C1	2938.9	Standard non polar	33892256
6-Hydroxygliclazide,2TMS,isomer #1	CC1=CC=C(S(=O)(=O)N(C(=O)NN2CC3CCC(O[Si](C)(C)C)C3C2)[Si](C)(C)C)C=C1	4055.1	Standard polar	33892256
6-Hydroxygliclazide,2TMS,isomer #2	CC1=CC=C(S(=O)(=O)NC(=O)N(N2CC3CCC(O[Si](C)(C)C)C3C2)[Si](C)(C)C)C=C1	2919.5	Semi standard non polar	33892256
6-Hydroxygliclazide,2TMS,isomer #2	CC1=CC=C(S(=O)(=O)NC(=O)N(N2CC3CCC(O[Si](C)(C)C)C3C2)[Si](C)(C)C)C=C1	2978.2	Standard non polar	33892256
6-Hydroxygliclazide,2TMS,isomer #2	CC1=CC=C(S(=O)(=O)NC(=O)N(N2CC3CCC(O[Si](C)(C)C)C3C2)[Si](C)(C)C)C=C1	3969.4	Standard polar	33892256
6-Hydroxygliclazide,2TMS,isomer #3	CC1=CC=C(S(=O)(=O)N(C(=O)N(N2CC3CCC(O)C3C2)[Si](C)(C)C)[Si](C)(C)C)C=C1	2890.3	Semi standard non polar	33892256
6-Hydroxygliclazide,2TMS,isomer #3	CC1=CC=C(S(=O)(=O)N(C(=O)N(N2CC3CCC(O)C3C2)[Si](C)(C)C)[Si](C)(C)C)C=C1	3120.9	Standard non polar	33892256
6-Hydroxygliclazide,2TMS,isomer #3	CC1=CC=C(S(=O)(=O)N(C(=O)N(N2CC3CCC(O)C3C2)[Si](C)(C)C)[Si](C)(C)C)C=C1	4099.1	Standard polar	33892256
6-Hydroxygliclazide,3TMS,isomer #1	CC1=CC=C(S(=O)(=O)N(C(=O)N(N2CC3CCC(O[Si](C)(C)C)C3C2)[Si](C)(C)C)[Si](C)(C)C)C=C1	2882.2	Semi standard non polar	33892256
6-Hydroxygliclazide,3TMS,isomer #1	CC1=CC=C(S(=O)(=O)N(C(=O)N(N2CC3CCC(O[Si](C)(C)C)C3C2)[Si](C)(C)C)[Si](C)(C)C)C=C1	3153.5	Standard non polar	33892256
6-Hydroxygliclazide,3TMS,isomer #1	CC1=CC=C(S(=O)(=O)N(C(=O)N(N2CC3CCC(O[Si](C)(C)C)C3C2)[Si](C)(C)C)[Si](C)(C)C)C=C1	3748.1	Standard polar	33892256
6-Hydroxygliclazide,1TBDMS,isomer #1	CC1=CC=C(S(=O)(=O)NC(=O)NN2CC3CCC(O[Si](C)(C)C(C)(C)C)C3C2)C=C1	3306.6	Semi standard non polar	33892256
6-Hydroxygliclazide,1TBDMS,isomer #2	CC1=CC=C(S(=O)(=O)N(C(=O)NN2CC3CCC(O)C3C2)[Si](C)(C)C(C)(C)C)C=C1	3240.5	Semi standard non polar	33892256
6-Hydroxygliclazide,1TBDMS,isomer #3	CC1=CC=C(S(=O)(=O)NC(=O)N(N2CC3CCC(O)C3C2)[Si](C)(C)C(C)(C)C)C=C1	3236.6	Semi standard non polar	33892256
6-Hydroxygliclazide,2TBDMS,isomer #1	CC1=CC=C(S(=O)(=O)N(C(=O)NN2CC3CCC(O[Si](C)(C)C(C)(C)C)C3C2)[Si](C)(C)C(C)(C)C)C=C1	3432.2	Semi standard non polar	33892256
6-Hydroxygliclazide,2TBDMS,isomer #1	CC1=CC=C(S(=O)(=O)N(C(=O)NN2CC3CCC(O[Si](C)(C)C(C)(C)C)C3C2)[Si](C)(C)C(C)(C)C)C=C1	3422.5	Standard non polar	33892256
6-Hydroxygliclazide,2TBDMS,isomer #1	CC1=CC=C(S(=O)(=O)N(C(=O)NN2CC3CCC(O[Si](C)(C)C(C)(C)C)C3C2)[Si](C)(C)C(C)(C)C)C=C1	4113.2	Standard polar	33892256
6-Hydroxygliclazide,2TBDMS,isomer #2	CC1=CC=C(S(=O)(=O)NC(=O)N(N2CC3CCC(O[Si](C)(C)C(C)(C)C)C3C2)[Si](C)(C)C(C)(C)C)C=C1	3411.7	Semi standard non polar	33892256
6-Hydroxygliclazide,2TBDMS,isomer #2	CC1=CC=C(S(=O)(=O)NC(=O)N(N2CC3CCC(O[Si](C)(C)C(C)(C)C)C3C2)[Si](C)(C)C(C)(C)C)C=C1	3487.2	Standard non polar	33892256
6-Hydroxygliclazide,2TBDMS,isomer #2	CC1=CC=C(S(=O)(=O)NC(=O)N(N2CC3CCC(O[Si](C)(C)C(C)(C)C)C3C2)[Si](C)(C)C(C)(C)C)C=C1	4001.6	Standard polar	33892256
6-Hydroxygliclazide,2TBDMS,isomer #3	CC1=CC=C(S(=O)(=O)N(C(=O)N(N2CC3CCC(O)C3C2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3430.5	Semi standard non polar	33892256
6-Hydroxygliclazide,2TBDMS,isomer #3	CC1=CC=C(S(=O)(=O)N(C(=O)N(N2CC3CCC(O)C3C2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3620.7	Standard non polar	33892256
6-Hydroxygliclazide,2TBDMS,isomer #3	CC1=CC=C(S(=O)(=O)N(C(=O)N(N2CC3CCC(O)C3C2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4099.8	Standard polar	33892256
6-Hydroxygliclazide,3TBDMS,isomer #1	CC1=CC=C(S(=O)(=O)N(C(=O)N(N2CC3CCC(O[Si](C)(C)C(C)(C)C)C3C2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3635.0	Semi standard non polar	33892256
6-Hydroxygliclazide,3TBDMS,isomer #1	CC1=CC=C(S(=O)(=O)N(C(=O)N(N2CC3CCC(O[Si](C)(C)C(C)(C)C)C3C2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3895.9	Standard non polar	33892256
6-Hydroxygliclazide,3TBDMS,isomer #1	CC1=CC=C(S(=O)(=O)N(C(=O)N(N2CC3CCC(O[Si](C)(C)C(C)(C)C)C3C2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3844.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Hydroxygliclazide GC-MS (Non-derivatized) - 70eV, Positive	splash10-000t-9324000000-a28ee1fa2e92b97e3643	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Hydroxygliclazide GC-MS (1 TMS) - 70eV, Positive	splash10-00dj-9203000000-93fd2491dccf1982b95c	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Hydroxygliclazide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Hydroxygliclazide 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 - 6-Hydroxygliclazide 10V, Positive-QTOF	splash10-00dl-0809000000-04d7156af0eb7b5b843b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxygliclazide 20V, Positive-QTOF	splash10-05i3-0900000000-ad20fe5d2aedd553a55f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxygliclazide 40V, Positive-QTOF	splash10-05e9-9600000000-594162e6a1fe44a59e17	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxygliclazide 10V, Negative-QTOF	splash10-0079-0819000000-1338b6e41f7f38fb76b9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxygliclazide 20V, Negative-QTOF	splash10-00dm-1900000000-bef805d6dca8751768df	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxygliclazide 40V, Negative-QTOF	splash10-00bc-9800000000-2267e116ea5a0ab177ab	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxygliclazide 10V, Negative-QTOF	splash10-000i-0209000000-d04b6cd252bbc7dd071f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxygliclazide 20V, Negative-QTOF	splash10-00di-2911000000-cdcf284e6f5edd08f307	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxygliclazide 40V, Negative-QTOF	splash10-00di-5910000000-5ff135bfbf298be73a11	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxygliclazide 10V, Positive-QTOF	splash10-0006-0409000000-51fbe4f7f2c3f0b17934	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxygliclazide 20V, Positive-QTOF	splash10-0006-6907000000-4c508423c96c60aeaf9d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxygliclazide 40V, Positive-QTOF	splash10-00kf-9200000000-9c6b4efd6789b9768ea5	2021-09-23	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

35032784

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

75051323

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 6-Hydroxygliclazide (HMDB0014028)

MOL for HMDB0014028 (6-Hydroxygliclazide)

3D MOL for HMDB0014028 (6-Hydroxygliclazide)

3D SDF for HMDB0014028 (6-Hydroxygliclazide)

3D-SDF for HMDB0014028 (6-Hydroxygliclazide)

PDB for HMDB0014028 (6-Hydroxygliclazide)

3D PDB for HMDB0014028 (6-Hydroxygliclazide)

SMILES for HMDB0014028 (6-Hydroxygliclazide)

INCHI for HMDB0014028 (6-Hydroxygliclazide)

Structure for HMDB0014028 (6-Hydroxygliclazide)

3D Structure for HMDB0014028 (6-Hydroxygliclazide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra