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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 22:41:47 UTC

Update Date

2021-09-26 22:54:13 UTC

HMDB ID

HMDB0245638

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3-Hydroxyglibenclamide

Description

3-Hydroxyglibenclamide 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. Based on a literature review very few articles have been published on 3-Hydroxyglibenclamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-hydroxyglibenclamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-Hydroxyglibenclamide is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

  Mrv1652309112100422D          

 34 36  0  0  0  0            999 V2000
   -5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -4.9500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -6.9020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -5.4730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 28 33  1  0  0  0  0
 32 34  1  0  0  0  0
M  END

HMDB0250280
     RDKit          3D
3-cis-Hydroxyglibenclamide
 62 64  0  0  0  0  0  0  0  0999 V2000
    7.1836   -4.4270   -1.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2093   -3.0681   -1.1700 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2087   -2.1723   -1.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5109   -2.6593   -1.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6047   -1.8269   -0.8622 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3395   -0.4934   -0.7065 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7061    0.6145   -0.5077 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0650   -0.0091   -0.7015 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9244   -0.8314   -0.8551 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6214   -0.2364   -0.8134 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5382    1.0297   -0.6669 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4170   -0.9237   -0.9185 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1248   -0.2257   -0.8601 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9711   -1.1893   -0.9772 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7323   -0.3559   -0.8859 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1919   -0.0319    0.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0489    0.7269    0.4579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5745    1.1745   -0.6790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0127    2.1490   -0.5320 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.8196    3.1007    0.5993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2193    2.9373   -1.8125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4170    1.1521   -0.3030 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5894    1.6514    0.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6480    2.8669    0.6850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7103    0.8002    0.4649 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8956    1.3692    1.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1214    0.5677    2.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0977    1.3026    3.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2056    1.8922    2.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3741    1.2066    1.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6704   -0.1446    1.2811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1237    1.2899    0.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0712    0.8746   -1.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0818    0.1091   -1.9993 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1483   -4.9116   -1.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8690   -4.6833   -2.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4251   -4.8849   -0.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7449   -3.7097   -1.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6183   -2.2095   -0.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8635    1.0541   -0.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3766   -1.9482   -1.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0740    0.5305   -1.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0046    0.3006    0.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9225   -1.9296   -0.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9457   -1.6579   -2.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6918   -0.3920    1.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3546    0.9700    1.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3721    0.1799   -0.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6676   -0.1800    0.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7203    2.4438    1.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4962   -0.4225    2.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1198    0.4321    2.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5290    2.1781    3.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4916    0.6660    4.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0802    2.9806    2.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1528    1.7613    2.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1949    1.7418    0.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0158   -0.3444    2.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1243    0.4575   -0.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1931    2.2484   -0.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5448    1.2168   -2.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4437   -0.1075   -3.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  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  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  2  0
 19 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 18 33  1  0
 33 34  2  0
  9  3  1  0
 34 15  1  0
 32 26  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  5 39  1  0
  8 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 16 46  1  0
 17 47  1  0
 22 48  1  0
 25 49  1  0
 26 50  1  0
 27 51  1  0
 27 52  1  0
 28 53  1  0
 28 54  1  0
 29 55  1  0
 29 56  1  0
 30 57  1  0
 31 58  1  0
 32 59  1  0
 32 60  1  0
 33 61  1  0
 34 62  1  0
M  END

  Mrv1652309112100422D          

 34 36  0  0  0  0            999 V2000
   -5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -4.9500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -6.9020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -5.4730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 28 33  1  0  0  0  0
 32 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245638

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(C=C(Cl)C=C1)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCC(O)C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H28ClN3O6S/c1-33-21-10-7-16(24)13-20(21)22(29)25-12-11-15-5-8-19(9-6-15)34(31,32)27-23(30)26-17-3-2-4-18(28)14-17/h5-10,13,17-18,28H,2-4,11-12,14H2,1H3,(H,25,29)(H2,26,27,30)

> <INCHI_KEY>
VFBAJFAMXTVSQA-UHFFFAOYSA-N

> <FORMULA>
C23H28ClN3O6S

> <MOLECULAR_WEIGHT>
510.0

> <EXACT_MASS>
509.1387345

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
52.189830190918656

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-chloro-N-{2-[4-({[(3-hydroxycyclohexyl)carbamoyl]amino}sulfonyl)phenyl]ethyl}-2-methoxybenzamide

> <ALOGPS_LOGP>
2.24

> <JCHEM_LOGP>
2.331597515000001

> <ALOGPS_LOGS>
-4.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.704385014729702

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.319972328652917

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3552091069648426

> <JCHEM_POLAR_SURFACE_AREA>
133.82999999999998

> <JCHEM_REFRACTIVITY>
128.60599999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.83e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-chloro-N-[2-(4-{[(3-hydroxycyclohexyl)carbamoyl]aminosulfonyl}phenyl)ethyl]-2-methoxybenzamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250280
     RDKit          3D
3-cis-Hydroxyglibenclamide
 62 64  0  0  0  0  0  0  0  0999 V2000
    7.1836   -4.4270   -1.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2093   -3.0681   -1.1700 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2087   -2.1723   -1.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5109   -2.6593   -1.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6047   -1.8269   -0.8622 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3395   -0.4934   -0.7065 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7061    0.6145   -0.5077 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0650   -0.0091   -0.7015 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9244   -0.8314   -0.8551 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6214   -0.2364   -0.8134 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5382    1.0297   -0.6669 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4170   -0.9237   -0.9185 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1248   -0.2257   -0.8601 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9711   -1.1893   -0.9772 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7323   -0.3559   -0.8859 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1919   -0.0319    0.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0489    0.7269    0.4579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5745    1.1745   -0.6790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0127    2.1490   -0.5320 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.8196    3.1007    0.5993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2193    2.9373   -1.8125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4170    1.1521   -0.3030 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5894    1.6514    0.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6480    2.8669    0.6850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7103    0.8002    0.4649 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8956    1.3692    1.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1214    0.5677    2.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0977    1.3026    3.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2056    1.8922    2.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3741    1.2066    1.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6704   -0.1446    1.2811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1237    1.2899    0.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0712    0.8746   -1.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0818    0.1091   -1.9993 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1483   -4.9116   -1.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8690   -4.6833   -2.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4251   -4.8849   -0.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7449   -3.7097   -1.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6183   -2.2095   -0.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8635    1.0541   -0.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3766   -1.9482   -1.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0740    0.5305   -1.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0046    0.3006    0.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9225   -1.9296   -0.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9457   -1.6579   -2.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6918   -0.3920    1.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3546    0.9700    1.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3721    0.1799   -0.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6676   -0.1800    0.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7203    2.4438    1.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4962   -0.4225    2.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1198    0.4321    2.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5290    2.1781    3.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4916    0.6660    4.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0802    2.9806    2.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1528    1.7613    2.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1949    1.7418    0.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0158   -0.3444    2.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1243    0.4575   -0.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1931    2.2484   -0.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5448    1.2168   -2.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4437   -0.1075   -3.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  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  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  2  0
 19 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 18 33  1  0
 33 34  2  0
  9  3  1  0
 34 15  1  0
 32 26  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  5 39  1  0
  8 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 16 46  1  0
 17 47  1  0
 22 48  1  0
 25 49  1  0
 26 50  1  0
 27 51  1  0
 27 52  1  0
 28 53  1  0
 28 54  1  0
 29 55  1  0
 29 56  1  0
 30 57  1  0
 31 58  1  0
 32 59  1  0
 32 60  1  0
 33 61  1  0
 34 62  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0     -10.669  -4.620   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0     -10.669  -6.160   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0     -12.003  -6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -12.003  -8.470   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -13.337  -9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -14.670  -8.470   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -14.670  -6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -13.337  -6.160   0.000  0.00  0.00           C+0
HETATM    9 Cl   UNK     0     -16.004  -9.240   0.000  0.00  0.00          Cl+0
HETATM   10  C   UNK     0     -10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0     -10.669 -10.780   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0      -9.336  -8.470   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      -8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.668  -8.470   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.001  -8.470   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.667 -10.780   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.335 -10.780   0.000  0.00  0.00           C+0
HETATM   21  S   UNK     0      -1.334 -11.550   0.000  0.00  0.00           S+0
HETATM   22  O   UNK     0      -2.104 -12.884   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -0.564 -10.216   0.000  0.00  0.00           O+0
HETATM   24  N   UNK     0       0.000 -12.320   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       0.000 -13.860   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.334 -14.630   0.000  0.00  0.00           O+0
HETATM   27  N   UNK     0       1.334 -14.630   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       6.668 -14.630   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3                                                       
CONECT    9    6                                                            
CONECT   10    4   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19   15                                                       
CONECT   21   18   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32   28                                                       
CONECT   34   32                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   72    0
END

COMPND    HMDB0245638
HETATM    1  C1  UNL     1       7.675   2.384   1.058  1.00  0.00           C  
HETATM    2  O1  UNL     1       6.779   1.334   0.971  1.00  0.00           O  
HETATM    3  C2  UNL     1       6.987   0.011   1.266  1.00  0.00           C  
HETATM    4  C3  UNL     1       8.236  -0.419   1.718  1.00  0.00           C  
HETATM    5  C4  UNL     1       8.400  -1.750   2.001  1.00  0.00           C  
HETATM    6  C5  UNL     1       7.383  -2.657   1.855  1.00  0.00           C  
HETATM    7 CL1  UNL     1       7.660  -4.360   2.241  1.00  0.00          CL  
HETATM    8  C6  UNL     1       6.159  -2.222   1.410  1.00  0.00           C  
HETATM    9  C7  UNL     1       5.957  -0.892   1.116  1.00  0.00           C  
HETATM   10  C8  UNL     1       4.590  -0.486   0.653  1.00  0.00           C  
HETATM   11  O2  UNL     1       3.737  -1.421   0.548  1.00  0.00           O  
HETATM   12  N1  UNL     1       4.318   0.837   0.370  1.00  0.00           N  
HETATM   13  C9  UNL     1       4.055   2.111   0.097  1.00  0.00           C  
HETATM   14  C10 UNL     1       3.639   2.348  -1.363  1.00  0.00           C  
HETATM   15  C11 UNL     1       2.378   1.664  -1.699  1.00  0.00           C  
HETATM   16  C12 UNL     1       1.179   2.397  -1.632  1.00  0.00           C  
HETATM   17  C13 UNL     1      -0.013   1.788  -1.930  1.00  0.00           C  
HETATM   18  C14 UNL     1      -0.124   0.470  -2.300  1.00  0.00           C  
HETATM   19  S1  UNL     1      -1.696  -0.144  -2.660  1.00  0.00           S  
HETATM   20  O3  UNL     1      -2.412   0.911  -3.492  1.00  0.00           O  
HETATM   21  O4  UNL     1      -1.664  -1.437  -3.437  1.00  0.00           O  
HETATM   22  N2  UNL     1      -2.641  -0.407  -1.250  1.00  0.00           N  
HETATM   23  C15 UNL     1      -4.043  -0.433  -1.352  1.00  0.00           C  
HETATM   24  O5  UNL     1      -4.569  -0.285  -2.486  1.00  0.00           O  
HETATM   25  N3  UNL     1      -4.930  -0.611  -0.270  1.00  0.00           N  
HETATM   26  C16 UNL     1      -6.362  -0.635  -0.375  1.00  0.00           C  
HETATM   27  C17 UNL     1      -7.002   0.607   0.209  1.00  0.00           C  
HETATM   28  C18 UNL     1      -7.111   0.489   1.702  1.00  0.00           C  
HETATM   29  C19 UNL     1      -7.933  -0.689   2.106  1.00  0.00           C  
HETATM   30  C20 UNL     1      -8.140  -1.656   0.989  1.00  0.00           C  
HETATM   31  O6  UNL     1      -9.146  -1.255   0.138  1.00  0.00           O  
HETATM   32  C21 UNL     1      -6.873  -1.911   0.218  1.00  0.00           C  
HETATM   33  C22 UNL     1       1.056  -0.245  -2.362  1.00  0.00           C  
HETATM   34  C23 UNL     1       2.271   0.347  -2.068  1.00  0.00           C  
HETATM   35  H1  UNL     1       7.527   3.124   0.217  1.00  0.00           H  
HETATM   36  H2  UNL     1       7.384   2.987   1.974  1.00  0.00           H  
HETATM   37  H3  UNL     1       8.723   2.112   1.163  1.00  0.00           H  
HETATM   38  H4  UNL     1       9.045   0.284   1.838  1.00  0.00           H  
HETATM   39  H5  UNL     1       9.382  -2.056   2.346  1.00  0.00           H  
HETATM   40  H6  UNL     1       5.341  -2.917   1.287  1.00  0.00           H  
HETATM   41  H7  UNL     1       2.995   0.466   0.157  1.00  0.00           H  
HETATM   42  H8  UNL     1       3.204   2.574   0.704  1.00  0.00           H  
HETATM   43  H9  UNL     1       4.860   2.901   0.243  1.00  0.00           H  
HETATM   44  H10 UNL     1       3.570   3.434  -1.512  1.00  0.00           H  
HETATM   45  H11 UNL     1       4.440   1.882  -1.978  1.00  0.00           H  
HETATM   46  H12 UNL     1       1.259   3.442  -1.342  1.00  0.00           H  
HETATM   47  H13 UNL     1      -0.896   2.425  -1.858  1.00  0.00           H  
HETATM   48  H14 UNL     1      -2.178  -0.541  -0.349  1.00  0.00           H  
HETATM   49  H15 UNL     1      -4.476  -0.737   0.686  1.00  0.00           H  
HETATM   50  H16 UNL     1      -6.575  -0.644  -1.488  1.00  0.00           H  
HETATM   51  H17 UNL     1      -8.018   0.713  -0.213  1.00  0.00           H  
HETATM   52  H18 UNL     1      -6.453   1.526  -0.091  1.00  0.00           H  
HETATM   53  H19 UNL     1      -7.602   1.426   2.068  1.00  0.00           H  
HETATM   54  H20 UNL     1      -6.108   0.491   2.189  1.00  0.00           H  
HETATM   55  H21 UNL     1      -8.908  -0.329   2.524  1.00  0.00           H  
HETATM   56  H22 UNL     1      -7.384  -1.195   2.958  1.00  0.00           H  
HETATM   57  H23 UNL     1      -8.444  -2.650   1.406  1.00  0.00           H  
HETATM   58  H24 UNL     1      -9.485  -1.980  -0.430  1.00  0.00           H  
HETATM   59  H25 UNL     1      -6.112  -2.365   0.896  1.00  0.00           H  
HETATM   60  H26 UNL     1      -7.105  -2.611  -0.617  1.00  0.00           H  
HETATM   61  H27 UNL     1       1.004  -1.281  -2.646  1.00  0.00           H  
HETATM   62  H28 UNL     1       3.207  -0.239  -2.124  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3
CONECT    3    4    4    9
CONECT    4    5   38
CONECT    5    6    6   39
CONECT    6    7    8
CONECT    8    9    9   40
CONECT    9   10
CONECT   10   11   11   12
CONECT   12   13   41
CONECT   13   14   42   43
CONECT   14   15   44   45
CONECT   15   16   16   34
CONECT   16   17   46
CONECT   17   18   18   47
CONECT   18   19   33
CONECT   19   20   20   21   21
CONECT   19   22
CONECT   22   23   48
CONECT   23   24   24   25
CONECT   25   26   49
CONECT   26   27   32   50
CONECT   27   28   51   52
CONECT   28   29   53   54
CONECT   29   30   55   56
CONECT   30   31   32   57
CONECT   31   58
CONECT   32   59   60
CONECT   33   34   34   61
CONECT   34   62
END

HMDB0250280
     RDKit          3D
3-cis-Hydroxyglibenclamide
 62 64  0  0  0  0  0  0  0  0999 V2000
    7.1836   -4.4270   -1.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2093   -3.0681   -1.1700 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2087   -2.1723   -1.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5109   -2.6593   -1.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6047   -1.8269   -0.8622 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3395   -0.4934   -0.7065 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7061    0.6145   -0.5077 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0650   -0.0091   -0.7015 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9244   -0.8314   -0.8551 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6214   -0.2364   -0.8134 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5382    1.0297   -0.6669 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4170   -0.9237   -0.9185 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1248   -0.2257   -0.8601 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9711   -1.1893   -0.9772 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7323   -0.3559   -0.8859 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1919   -0.0319    0.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0489    0.7269    0.4579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5745    1.1745   -0.6790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0127    2.1490   -0.5320 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.8196    3.1007    0.5993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2193    2.9373   -1.8125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4170    1.1521   -0.3030 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5894    1.6514    0.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6480    2.8669    0.6850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7103    0.8002    0.4649 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8956    1.3692    1.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1214    0.5677    2.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0977    1.3026    3.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2056    1.8922    2.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3741    1.2066    1.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6704   -0.1446    1.2811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1237    1.2899    0.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0712    0.8746   -1.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0818    0.1091   -1.9993 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1483   -4.9116   -1.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8690   -4.6833   -2.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4251   -4.8849   -0.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7449   -3.7097   -1.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6183   -2.2095   -0.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8635    1.0541   -0.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3766   -1.9482   -1.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0740    0.5305   -1.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0046    0.3006    0.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9225   -1.9296   -0.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9457   -1.6579   -2.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6918   -0.3920    1.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3546    0.9700    1.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3721    0.1799   -0.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6676   -0.1800    0.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7203    2.4438    1.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4962   -0.4225    2.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1198    0.4321    2.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5290    2.1781    3.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4916    0.6660    4.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0802    2.9806    2.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1528    1.7613    2.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1949    1.7418    0.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0158   -0.3444    2.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1243    0.4575   -0.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1931    2.2484   -0.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5448    1.2168   -2.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4437   -0.1075   -3.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  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  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  2  0
 19 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 18 33  1  0
 33 34  2  0
  9  3  1  0
 34 15  1  0
 32 26  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  5 39  1  0
  8 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 16 46  1  0
 17 47  1  0
 22 48  1  0
 25 49  1  0
 26 50  1  0
 27 51  1  0
 27 52  1  0
 28 53  1  0
 28 54  1  0
 29 55  1  0
 29 56  1  0
 30 57  1  0
 31 58  1  0
 32 59  1  0
 32 60  1  0
 33 61  1  0
 34 62  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-Hydroxyglibenclamide, (cis)-isomer	HMDB

Chemical Formula

C₂₃H₂₈ClN₃O₆S

Average Molecular Weight

510.0

Monoisotopic Molecular Weight

509.1387345

IUPAC Name

5-chloro-N-{2-[4-({[(3-hydroxycyclohexyl)carbamoyl]amino}sulfonyl)phenyl]ethyl}-2-methoxybenzamide

Traditional Name

5-chloro-N-[2-(4-{[(3-hydroxycyclohexyl)carbamoyl]aminosulfonyl}phenyl)ethyl]-2-methoxybenzamide

CAS Registry Number

Not Available

SMILES

COC1=C(C=C(Cl)C=C1)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCC(O)C1

InChI Identifier

InChI=1S/C23H28ClN3O6S/c1-33-21-10-7-16(24)13-20(21)22(29)25-12-11-15-5-8-19(9-6-15)34(31,32)27-23(30)26-17-3-2-4-18(28)14-17/h5-10,13,17-18,28H,2-4,11-12,14H2,1H3,(H,25,29)(H2,26,27,30)

InChI Key

VFBAJFAMXTVSQA-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
Halobenzoic acid or derivatives
3-halobenzoic acid or derivatives
Benzoic acid or derivatives
Benzenesulfonyl group
Benzamide
Phenol ether
Phenoxy compound
Anisole
Methoxybenzene
Benzoyl
Alkyl aryl ether
Chlorobenzene
Sulfonylurea
Cyclohexanol
Halobenzene
Aryl chloride
Aryl halide
Aminosulfonyl compound
Cyclic alcohol
Sulfonyl
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Carbonic acid derivative
Carboxamide group
Secondary carboxylic acid amide
Secondary alcohol
Carboxylic acid derivative
Ether
Alcohol
Organohalogen compound
Organochloride
Carbonyl group
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.24	ALOGPS
logP	2.33	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	4.32	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	133.83 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	128.61 m³·mol⁻¹	ChemAxon
Polarizability	52.19 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	216.801	30932474
DeepCCS	[M-H]-	214.406	30932474
DeepCCS	[M-2H]-	247.455	30932474
DeepCCS	[M+Na]+	222.802	30932474
AllCCS	[M+H]+	212.6	32859911
AllCCS	[M+H-H2O]+	211.0	32859911
AllCCS	[M+NH4]+	214.0	32859911
AllCCS	[M+Na]+	214.4	32859911
AllCCS	[M-H]-	201.2	32859911
AllCCS	[M+Na-2H]-	202.5	32859911
AllCCS	[M+HCOO]-	204.1	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-Hydroxyglibenclamide,1TMS,isomer #1	COC1=CC=C(Cl)C=C1C(=O)NCCC1=CC=C(S(=O)(=O)NC(=O)NC2CCCC(O[Si](C)(C)C)C2)C=C1	4492.2	Semi standard non polar	33892256
3-Hydroxyglibenclamide,1TMS,isomer #1	COC1=CC=C(Cl)C=C1C(=O)NCCC1=CC=C(S(=O)(=O)NC(=O)NC2CCCC(O[Si](C)(C)C)C2)C=C1	3718.4	Standard non polar	33892256
3-Hydroxyglibenclamide,1TMS,isomer #1	COC1=CC=C(Cl)C=C1C(=O)NCCC1=CC=C(S(=O)(=O)NC(=O)NC2CCCC(O[Si](C)(C)C)C2)C=C1	5989.2	Standard polar	33892256
3-Hydroxyglibenclamide,1TMS,isomer #2	COC1=CC=C(Cl)C=C1C(=O)N(CCC1=CC=C(S(=O)(=O)NC(=O)NC2CCCC(O)C2)C=C1)[Si](C)(C)C	4489.2	Semi standard non polar	33892256
3-Hydroxyglibenclamide,1TMS,isomer #2	COC1=CC=C(Cl)C=C1C(=O)N(CCC1=CC=C(S(=O)(=O)NC(=O)NC2CCCC(O)C2)C=C1)[Si](C)(C)C	3742.3	Standard non polar	33892256
3-Hydroxyglibenclamide,1TMS,isomer #2	COC1=CC=C(Cl)C=C1C(=O)N(CCC1=CC=C(S(=O)(=O)NC(=O)NC2CCCC(O)C2)C=C1)[Si](C)(C)C	6107.1	Standard polar	33892256
3-Hydroxyglibenclamide,1TMS,isomer #3	COC1=CC=C(Cl)C=C1C(=O)NCCC1=CC=C(S(=O)(=O)N(C(=O)NC2CCCC(O)C2)[Si](C)(C)C)C=C1	4417.6	Semi standard non polar	33892256
3-Hydroxyglibenclamide,1TMS,isomer #3	COC1=CC=C(Cl)C=C1C(=O)NCCC1=CC=C(S(=O)(=O)N(C(=O)NC2CCCC(O)C2)[Si](C)(C)C)C=C1	3793.3	Standard non polar	33892256
3-Hydroxyglibenclamide,1TMS,isomer #3	COC1=CC=C(Cl)C=C1C(=O)NCCC1=CC=C(S(=O)(=O)N(C(=O)NC2CCCC(O)C2)[Si](C)(C)C)C=C1	6070.2	Standard polar	33892256
3-Hydroxyglibenclamide,1TMS,isomer #4	COC1=CC=C(Cl)C=C1C(=O)NCCC1=CC=C(S(=O)(=O)NC(=O)N(C2CCCC(O)C2)[Si](C)(C)C)C=C1	4410.3	Semi standard non polar	33892256
3-Hydroxyglibenclamide,1TMS,isomer #4	COC1=CC=C(Cl)C=C1C(=O)NCCC1=CC=C(S(=O)(=O)NC(=O)N(C2CCCC(O)C2)[Si](C)(C)C)C=C1	3762.8	Standard non polar	33892256
3-Hydroxyglibenclamide,1TMS,isomer #4	COC1=CC=C(Cl)C=C1C(=O)NCCC1=CC=C(S(=O)(=O)NC(=O)N(C2CCCC(O)C2)[Si](C)(C)C)C=C1	6033.5	Standard polar	33892256
3-Hydroxyglibenclamide,2TMS,isomer #1	COC1=CC=C(Cl)C=C1C(=O)N(CCC1=CC=C(S(=O)(=O)NC(=O)NC2CCCC(O[Si](C)(C)C)C2)C=C1)[Si](C)(C)C	4359.6	Semi standard non polar	33892256
3-Hydroxyglibenclamide,2TMS,isomer #1	COC1=CC=C(Cl)C=C1C(=O)N(CCC1=CC=C(S(=O)(=O)NC(=O)NC2CCCC(O[Si](C)(C)C)C2)C=C1)[Si](C)(C)C	3779.4	Standard non polar	33892256
3-Hydroxyglibenclamide,2TMS,isomer #1	COC1=CC=C(Cl)C=C1C(=O)N(CCC1=CC=C(S(=O)(=O)NC(=O)NC2CCCC(O[Si](C)(C)C)C2)C=C1)[Si](C)(C)C	5667.5	Standard polar	33892256
3-Hydroxyglibenclamide,2TMS,isomer #2	COC1=CC=C(Cl)C=C1C(=O)NCCC1=CC=C(S(=O)(=O)N(C(=O)NC2CCCC(O[Si](C)(C)C)C2)[Si](C)(C)C)C=C1	4279.7	Semi standard non polar	33892256
3-Hydroxyglibenclamide,2TMS,isomer #2	COC1=CC=C(Cl)C=C1C(=O)NCCC1=CC=C(S(=O)(=O)N(C(=O)NC2CCCC(O[Si](C)(C)C)C2)[Si](C)(C)C)C=C1	3802.1	Standard non polar	33892256
3-Hydroxyglibenclamide,2TMS,isomer #2	COC1=CC=C(Cl)C=C1C(=O)NCCC1=CC=C(S(=O)(=O)N(C(=O)NC2CCCC(O[Si](C)(C)C)C2)[Si](C)(C)C)C=C1	5695.9	Standard polar	33892256
3-Hydroxyglibenclamide,2TMS,isomer #3	COC1=CC=C(Cl)C=C1C(=O)NCCC1=CC=C(S(=O)(=O)NC(=O)N(C2CCCC(O[Si](C)(C)C)C2)[Si](C)(C)C)C=C1	4294.2	Semi standard non polar	33892256
3-Hydroxyglibenclamide,2TMS,isomer #3	COC1=CC=C(Cl)C=C1C(=O)NCCC1=CC=C(S(=O)(=O)NC(=O)N(C2CCCC(O[Si](C)(C)C)C2)[Si](C)(C)C)C=C1	3866.9	Standard non polar	33892256
3-Hydroxyglibenclamide,2TMS,isomer #3	COC1=CC=C(Cl)C=C1C(=O)NCCC1=CC=C(S(=O)(=O)NC(=O)N(C2CCCC(O[Si](C)(C)C)C2)[Si](C)(C)C)C=C1	5561.7	Standard polar	33892256
3-Hydroxyglibenclamide,2TMS,isomer #4	COC1=CC=C(Cl)C=C1C(=O)N(CCC1=CC=C(S(=O)(=O)N(C(=O)NC2CCCC(O)C2)[Si](C)(C)C)C=C1)[Si](C)(C)C	4235.7	Semi standard non polar	33892256
3-Hydroxyglibenclamide,2TMS,isomer #4	COC1=CC=C(Cl)C=C1C(=O)N(CCC1=CC=C(S(=O)(=O)N(C(=O)NC2CCCC(O)C2)[Si](C)(C)C)C=C1)[Si](C)(C)C	3922.1	Standard non polar	33892256
3-Hydroxyglibenclamide,2TMS,isomer #4	COC1=CC=C(Cl)C=C1C(=O)N(CCC1=CC=C(S(=O)(=O)N(C(=O)NC2CCCC(O)C2)[Si](C)(C)C)C=C1)[Si](C)(C)C	5809.8	Standard polar	33892256
3-Hydroxyglibenclamide,2TMS,isomer #5	COC1=CC=C(Cl)C=C1C(=O)N(CCC1=CC=C(S(=O)(=O)NC(=O)N(C2CCCC(O)C2)[Si](C)(C)C)C=C1)[Si](C)(C)C	4276.8	Semi standard non polar	33892256
3-Hydroxyglibenclamide,2TMS,isomer #5	COC1=CC=C(Cl)C=C1C(=O)N(CCC1=CC=C(S(=O)(=O)NC(=O)N(C2CCCC(O)C2)[Si](C)(C)C)C=C1)[Si](C)(C)C	3881.1	Standard non polar	33892256
3-Hydroxyglibenclamide,2TMS,isomer #5	COC1=CC=C(Cl)C=C1C(=O)N(CCC1=CC=C(S(=O)(=O)NC(=O)N(C2CCCC(O)C2)[Si](C)(C)C)C=C1)[Si](C)(C)C	5712.6	Standard polar	33892256
3-Hydroxyglibenclamide,2TMS,isomer #6	COC1=CC=C(Cl)C=C1C(=O)NCCC1=CC=C(S(=O)(=O)N(C(=O)N(C2CCCC(O)C2)[Si](C)(C)C)[Si](C)(C)C)C=C1	4216.0	Semi standard non polar	33892256
3-Hydroxyglibenclamide,2TMS,isomer #6	COC1=CC=C(Cl)C=C1C(=O)NCCC1=CC=C(S(=O)(=O)N(C(=O)N(C2CCCC(O)C2)[Si](C)(C)C)[Si](C)(C)C)C=C1	3960.5	Standard non polar	33892256
3-Hydroxyglibenclamide,2TMS,isomer #6	COC1=CC=C(Cl)C=C1C(=O)NCCC1=CC=C(S(=O)(=O)N(C(=O)N(C2CCCC(O)C2)[Si](C)(C)C)[Si](C)(C)C)C=C1	5650.5	Standard polar	33892256
3-Hydroxyglibenclamide,3TMS,isomer #1	COC1=CC=C(Cl)C=C1C(=O)N(CCC1=CC=C(S(=O)(=O)N(C(=O)NC2CCCC(O[Si](C)(C)C)C2)[Si](C)(C)C)C=C1)[Si](C)(C)C	4133.9	Semi standard non polar	33892256
3-Hydroxyglibenclamide,3TMS,isomer #1	COC1=CC=C(Cl)C=C1C(=O)N(CCC1=CC=C(S(=O)(=O)N(C(=O)NC2CCCC(O[Si](C)(C)C)C2)[Si](C)(C)C)C=C1)[Si](C)(C)C	3902.6	Standard non polar	33892256
3-Hydroxyglibenclamide,3TMS,isomer #1	COC1=CC=C(Cl)C=C1C(=O)N(CCC1=CC=C(S(=O)(=O)N(C(=O)NC2CCCC(O[Si](C)(C)C)C2)[Si](C)(C)C)C=C1)[Si](C)(C)C	5417.9	Standard polar	33892256
3-Hydroxyglibenclamide,3TMS,isomer #2	COC1=CC=C(Cl)C=C1C(=O)N(CCC1=CC=C(S(=O)(=O)NC(=O)N(C2CCCC(O[Si](C)(C)C)C2)[Si](C)(C)C)C=C1)[Si](C)(C)C	4127.3	Semi standard non polar	33892256
3-Hydroxyglibenclamide,3TMS,isomer #2	COC1=CC=C(Cl)C=C1C(=O)N(CCC1=CC=C(S(=O)(=O)NC(=O)N(C2CCCC(O[Si](C)(C)C)C2)[Si](C)(C)C)C=C1)[Si](C)(C)C	3955.8	Standard non polar	33892256
3-Hydroxyglibenclamide,3TMS,isomer #2	COC1=CC=C(Cl)C=C1C(=O)N(CCC1=CC=C(S(=O)(=O)NC(=O)N(C2CCCC(O[Si](C)(C)C)C2)[Si](C)(C)C)C=C1)[Si](C)(C)C	5250.8	Standard polar	33892256
3-Hydroxyglibenclamide,3TMS,isomer #3	COC1=CC=C(Cl)C=C1C(=O)NCCC1=CC=C(S(=O)(=O)N(C(=O)N(C2CCCC(O[Si](C)(C)C)C2)[Si](C)(C)C)[Si](C)(C)C)C=C1	4158.3	Semi standard non polar	33892256
3-Hydroxyglibenclamide,3TMS,isomer #3	COC1=CC=C(Cl)C=C1C(=O)NCCC1=CC=C(S(=O)(=O)N(C(=O)N(C2CCCC(O[Si](C)(C)C)C2)[Si](C)(C)C)[Si](C)(C)C)C=C1	4048.6	Standard non polar	33892256
3-Hydroxyglibenclamide,3TMS,isomer #3	COC1=CC=C(Cl)C=C1C(=O)NCCC1=CC=C(S(=O)(=O)N(C(=O)N(C2CCCC(O[Si](C)(C)C)C2)[Si](C)(C)C)[Si](C)(C)C)C=C1	5233.7	Standard polar	33892256
3-Hydroxyglibenclamide,3TMS,isomer #4	COC1=CC=C(Cl)C=C1C(=O)N(CCC1=CC=C(S(=O)(=O)N(C(=O)N(C2CCCC(O)C2)[Si](C)(C)C)[Si](C)(C)C)C=C1)[Si](C)(C)C	4107.1	Semi standard non polar	33892256
3-Hydroxyglibenclamide,3TMS,isomer #4	COC1=CC=C(Cl)C=C1C(=O)N(CCC1=CC=C(S(=O)(=O)N(C(=O)N(C2CCCC(O)C2)[Si](C)(C)C)[Si](C)(C)C)C=C1)[Si](C)(C)C	4106.4	Standard non polar	33892256
3-Hydroxyglibenclamide,3TMS,isomer #4	COC1=CC=C(Cl)C=C1C(=O)N(CCC1=CC=C(S(=O)(=O)N(C(=O)N(C2CCCC(O)C2)[Si](C)(C)C)[Si](C)(C)C)C=C1)[Si](C)(C)C	5367.2	Standard polar	33892256
3-Hydroxyglibenclamide,4TMS,isomer #1	COC1=CC=C(Cl)C=C1C(=O)N(CCC1=CC=C(S(=O)(=O)N(C(=O)N(C2CCCC(O[Si](C)(C)C)C2)[Si](C)(C)C)[Si](C)(C)C)C=C1)[Si](C)(C)C	4045.8	Semi standard non polar	33892256
3-Hydroxyglibenclamide,4TMS,isomer #1	COC1=CC=C(Cl)C=C1C(=O)N(CCC1=CC=C(S(=O)(=O)N(C(=O)N(C2CCCC(O[Si](C)(C)C)C2)[Si](C)(C)C)[Si](C)(C)C)C=C1)[Si](C)(C)C	4172.1	Standard non polar	33892256
3-Hydroxyglibenclamide,4TMS,isomer #1	COC1=CC=C(Cl)C=C1C(=O)N(CCC1=CC=C(S(=O)(=O)N(C(=O)N(C2CCCC(O[Si](C)(C)C)C2)[Si](C)(C)C)[Si](C)(C)C)C=C1)[Si](C)(C)C	4987.2	Standard polar	33892256
3-Hydroxyglibenclamide,1TBDMS,isomer #1	COC1=CC=C(Cl)C=C1C(=O)NCCC1=CC=C(S(=O)(=O)NC(=O)NC2CCCC(O[Si](C)(C)C(C)(C)C)C2)C=C1	4744.1	Semi standard non polar	33892256
3-Hydroxyglibenclamide,1TBDMS,isomer #1	COC1=CC=C(Cl)C=C1C(=O)NCCC1=CC=C(S(=O)(=O)NC(=O)NC2CCCC(O[Si](C)(C)C(C)(C)C)C2)C=C1	3939.0	Standard non polar	33892256
3-Hydroxyglibenclamide,1TBDMS,isomer #1	COC1=CC=C(Cl)C=C1C(=O)NCCC1=CC=C(S(=O)(=O)NC(=O)NC2CCCC(O[Si](C)(C)C(C)(C)C)C2)C=C1	5953.0	Standard polar	33892256
3-Hydroxyglibenclamide,1TBDMS,isomer #2	COC1=CC=C(Cl)C=C1C(=O)N(CCC1=CC=C(S(=O)(=O)NC(=O)NC2CCCC(O)C2)C=C1)[Si](C)(C)C(C)(C)C	4768.8	Semi standard non polar	33892256
3-Hydroxyglibenclamide,1TBDMS,isomer #2	COC1=CC=C(Cl)C=C1C(=O)N(CCC1=CC=C(S(=O)(=O)NC(=O)NC2CCCC(O)C2)C=C1)[Si](C)(C)C(C)(C)C	3933.4	Standard non polar	33892256
3-Hydroxyglibenclamide,1TBDMS,isomer #2	COC1=CC=C(Cl)C=C1C(=O)N(CCC1=CC=C(S(=O)(=O)NC(=O)NC2CCCC(O)C2)C=C1)[Si](C)(C)C(C)(C)C	6047.3	Standard polar	33892256
3-Hydroxyglibenclamide,1TBDMS,isomer #3	COC1=CC=C(Cl)C=C1C(=O)NCCC1=CC=C(S(=O)(=O)N(C(=O)NC2CCCC(O)C2)[Si](C)(C)C(C)(C)C)C=C1	4678.4	Semi standard non polar	33892256
3-Hydroxyglibenclamide,1TBDMS,isomer #3	COC1=CC=C(Cl)C=C1C(=O)NCCC1=CC=C(S(=O)(=O)N(C(=O)NC2CCCC(O)C2)[Si](C)(C)C(C)(C)C)C=C1	3990.6	Standard non polar	33892256
3-Hydroxyglibenclamide,1TBDMS,isomer #3	COC1=CC=C(Cl)C=C1C(=O)NCCC1=CC=C(S(=O)(=O)N(C(=O)NC2CCCC(O)C2)[Si](C)(C)C(C)(C)C)C=C1	5985.7	Standard polar	33892256
3-Hydroxyglibenclamide,1TBDMS,isomer #4	COC1=CC=C(Cl)C=C1C(=O)NCCC1=CC=C(S(=O)(=O)NC(=O)N(C2CCCC(O)C2)[Si](C)(C)C(C)(C)C)C=C1	4719.2	Semi standard non polar	33892256
3-Hydroxyglibenclamide,1TBDMS,isomer #4	COC1=CC=C(Cl)C=C1C(=O)NCCC1=CC=C(S(=O)(=O)NC(=O)N(C2CCCC(O)C2)[Si](C)(C)C(C)(C)C)C=C1	3985.6	Standard non polar	33892256
3-Hydroxyglibenclamide,1TBDMS,isomer #4	COC1=CC=C(Cl)C=C1C(=O)NCCC1=CC=C(S(=O)(=O)NC(=O)N(C2CCCC(O)C2)[Si](C)(C)C(C)(C)C)C=C1	5930.7	Standard polar	33892256
3-Hydroxyglibenclamide,2TBDMS,isomer #1	COC1=CC=C(Cl)C=C1C(=O)N(CCC1=CC=C(S(=O)(=O)NC(=O)NC2CCCC(O[Si](C)(C)C(C)(C)C)C2)C=C1)[Si](C)(C)C(C)(C)C	4829.8	Semi standard non polar	33892256
3-Hydroxyglibenclamide,2TBDMS,isomer #1	COC1=CC=C(Cl)C=C1C(=O)N(CCC1=CC=C(S(=O)(=O)NC(=O)NC2CCCC(O[Si](C)(C)C(C)(C)C)C2)C=C1)[Si](C)(C)C(C)(C)C	4177.2	Standard non polar	33892256
3-Hydroxyglibenclamide,2TBDMS,isomer #1	COC1=CC=C(Cl)C=C1C(=O)N(CCC1=CC=C(S(=O)(=O)NC(=O)NC2CCCC(O[Si](C)(C)C(C)(C)C)C2)C=C1)[Si](C)(C)C(C)(C)C	5586.9	Standard polar	33892256
3-Hydroxyglibenclamide,2TBDMS,isomer #2	COC1=CC=C(Cl)C=C1C(=O)NCCC1=CC=C(S(=O)(=O)N(C(=O)NC2CCCC(O[Si](C)(C)C(C)(C)C)C2)[Si](C)(C)C(C)(C)C)C=C1	4774.8	Semi standard non polar	33892256
3-Hydroxyglibenclamide,2TBDMS,isomer #2	COC1=CC=C(Cl)C=C1C(=O)NCCC1=CC=C(S(=O)(=O)N(C(=O)NC2CCCC(O[Si](C)(C)C(C)(C)C)C2)[Si](C)(C)C(C)(C)C)C=C1	4208.6	Standard non polar	33892256
3-Hydroxyglibenclamide,2TBDMS,isomer #2	COC1=CC=C(Cl)C=C1C(=O)NCCC1=CC=C(S(=O)(=O)N(C(=O)NC2CCCC(O[Si](C)(C)C(C)(C)C)C2)[Si](C)(C)C(C)(C)C)C=C1	5583.2	Standard polar	33892256
3-Hydroxyglibenclamide,2TBDMS,isomer #3	COC1=CC=C(Cl)C=C1C(=O)NCCC1=CC=C(S(=O)(=O)NC(=O)N(C2CCCC(O[Si](C)(C)C(C)(C)C)C2)[Si](C)(C)C(C)(C)C)C=C1	4783.3	Semi standard non polar	33892256
3-Hydroxyglibenclamide,2TBDMS,isomer #3	COC1=CC=C(Cl)C=C1C(=O)NCCC1=CC=C(S(=O)(=O)NC(=O)N(C2CCCC(O[Si](C)(C)C(C)(C)C)C2)[Si](C)(C)C(C)(C)C)C=C1	4287.7	Standard non polar	33892256
3-Hydroxyglibenclamide,2TBDMS,isomer #3	COC1=CC=C(Cl)C=C1C(=O)NCCC1=CC=C(S(=O)(=O)NC(=O)N(C2CCCC(O[Si](C)(C)C(C)(C)C)C2)[Si](C)(C)C(C)(C)C)C=C1	5450.3	Standard polar	33892256
3-Hydroxyglibenclamide,2TBDMS,isomer #4	COC1=CC=C(Cl)C=C1C(=O)N(CCC1=CC=C(S(=O)(=O)N(C(=O)NC2CCCC(O)C2)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	4744.9	Semi standard non polar	33892256
3-Hydroxyglibenclamide,2TBDMS,isomer #4	COC1=CC=C(Cl)C=C1C(=O)N(CCC1=CC=C(S(=O)(=O)N(C(=O)NC2CCCC(O)C2)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	4308.9	Standard non polar	33892256
3-Hydroxyglibenclamide,2TBDMS,isomer #4	COC1=CC=C(Cl)C=C1C(=O)N(CCC1=CC=C(S(=O)(=O)N(C(=O)NC2CCCC(O)C2)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	5691.7	Standard polar	33892256
3-Hydroxyglibenclamide,2TBDMS,isomer #5	COC1=CC=C(Cl)C=C1C(=O)N(CCC1=CC=C(S(=O)(=O)NC(=O)N(C2CCCC(O)C2)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	4756.7	Semi standard non polar	33892256
3-Hydroxyglibenclamide,2TBDMS,isomer #5	COC1=CC=C(Cl)C=C1C(=O)N(CCC1=CC=C(S(=O)(=O)NC(=O)N(C2CCCC(O)C2)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	4288.2	Standard non polar	33892256
3-Hydroxyglibenclamide,2TBDMS,isomer #5	COC1=CC=C(Cl)C=C1C(=O)N(CCC1=CC=C(S(=O)(=O)NC(=O)N(C2CCCC(O)C2)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	5585.2	Standard polar	33892256
3-Hydroxyglibenclamide,2TBDMS,isomer #6	COC1=CC=C(Cl)C=C1C(=O)NCCC1=CC=C(S(=O)(=O)N(C(=O)N(C2CCCC(O)C2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4776.7	Semi standard non polar	33892256
3-Hydroxyglibenclamide,2TBDMS,isomer #6	COC1=CC=C(Cl)C=C1C(=O)NCCC1=CC=C(S(=O)(=O)N(C(=O)N(C2CCCC(O)C2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4378.5	Standard non polar	33892256
3-Hydroxyglibenclamide,2TBDMS,isomer #6	COC1=CC=C(Cl)C=C1C(=O)NCCC1=CC=C(S(=O)(=O)N(C(=O)N(C2CCCC(O)C2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	5531.5	Standard polar	33892256
3-Hydroxyglibenclamide,3TBDMS,isomer #1	COC1=CC=C(Cl)C=C1C(=O)N(CCC1=CC=C(S(=O)(=O)N(C(=O)NC2CCCC(O[Si](C)(C)C(C)(C)C)C2)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	4815.3	Semi standard non polar	33892256
3-Hydroxyglibenclamide,3TBDMS,isomer #1	COC1=CC=C(Cl)C=C1C(=O)N(CCC1=CC=C(S(=O)(=O)N(C(=O)NC2CCCC(O[Si](C)(C)C(C)(C)C)C2)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	4505.3	Standard non polar	33892256
3-Hydroxyglibenclamide,3TBDMS,isomer #1	COC1=CC=C(Cl)C=C1C(=O)N(CCC1=CC=C(S(=O)(=O)N(C(=O)NC2CCCC(O[Si](C)(C)C(C)(C)C)C2)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	5353.8	Standard polar	33892256
3-Hydroxyglibenclamide,3TBDMS,isomer #2	COC1=CC=C(Cl)C=C1C(=O)N(CCC1=CC=C(S(=O)(=O)NC(=O)N(C2CCCC(O[Si](C)(C)C(C)(C)C)C2)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	4786.3	Semi standard non polar	33892256
3-Hydroxyglibenclamide,3TBDMS,isomer #2	COC1=CC=C(Cl)C=C1C(=O)N(CCC1=CC=C(S(=O)(=O)NC(=O)N(C2CCCC(O[Si](C)(C)C(C)(C)C)C2)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	4555.2	Standard non polar	33892256
3-Hydroxyglibenclamide,3TBDMS,isomer #2	COC1=CC=C(Cl)C=C1C(=O)N(CCC1=CC=C(S(=O)(=O)NC(=O)N(C2CCCC(O[Si](C)(C)C(C)(C)C)C2)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	5200.3	Standard polar	33892256
3-Hydroxyglibenclamide,3TBDMS,isomer #3	COC1=CC=C(Cl)C=C1C(=O)NCCC1=CC=C(S(=O)(=O)N(C(=O)N(C2CCCC(O[Si](C)(C)C(C)(C)C)C2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4882.4	Semi standard non polar	33892256
3-Hydroxyglibenclamide,3TBDMS,isomer #3	COC1=CC=C(Cl)C=C1C(=O)NCCC1=CC=C(S(=O)(=O)N(C(=O)N(C2CCCC(O[Si](C)(C)C(C)(C)C)C2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4670.9	Standard non polar	33892256
3-Hydroxyglibenclamide,3TBDMS,isomer #3	COC1=CC=C(Cl)C=C1C(=O)NCCC1=CC=C(S(=O)(=O)N(C(=O)N(C2CCCC(O[Si](C)(C)C(C)(C)C)C2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	5175.0	Standard polar	33892256
3-Hydroxyglibenclamide,3TBDMS,isomer #4	COC1=CC=C(Cl)C=C1C(=O)N(CCC1=CC=C(S(=O)(=O)N(C(=O)N(C2CCCC(O)C2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	4845.5	Semi standard non polar	33892256
3-Hydroxyglibenclamide,3TBDMS,isomer #4	COC1=CC=C(Cl)C=C1C(=O)N(CCC1=CC=C(S(=O)(=O)N(C(=O)N(C2CCCC(O)C2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	4700.8	Standard non polar	33892256
3-Hydroxyglibenclamide,3TBDMS,isomer #4	COC1=CC=C(Cl)C=C1C(=O)N(CCC1=CC=C(S(=O)(=O)N(C(=O)N(C2CCCC(O)C2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	5309.6	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxyglibenclamide 10V, Positive-QTOF	splash10-03xr-1704190000-6cae1234aea9d3e23e8a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxyglibenclamide 20V, Positive-QTOF	splash10-02t9-3819040000-315c1a1271fbb708d96c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxyglibenclamide 40V, Positive-QTOF	splash10-01c0-1910000000-770ea1c19ffc540e1d50	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxyglibenclamide 10V, Negative-QTOF	splash10-0a4i-0000090000-1776eb783c10c51d90c3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxyglibenclamide 20V, Negative-QTOF	splash10-001i-9000000000-5e79677fc35ac9041116	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxyglibenclamide 40V, Negative-QTOF	splash10-001i-9203100000-904e85dbc3ed9948ac13	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2339678

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3082213

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for 3-Hydroxyglibenclamide (HMDB0245638)

MOL for HMDB0245638 (3-Hydroxyglibenclamide)

3D MOL for HMDB0245638 (3-Hydroxyglibenclamide)

3D SDF for HMDB0245638 (3-Hydroxyglibenclamide)

3D-SDF for HMDB0245638 (3-Hydroxyglibenclamide)

PDB for HMDB0245638 (3-Hydroxyglibenclamide)

3D PDB for HMDB0245638 (3-Hydroxyglibenclamide)

SMILES for HMDB0245638 (3-Hydroxyglibenclamide)

INCHI for HMDB0245638 (3-Hydroxyglibenclamide)

Structure for HMDB0245638 (3-Hydroxyglibenclamide)

3D Structure for HMDB0245638 (3-Hydroxyglibenclamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra