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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:49:01 UTC

Update Date

2022-03-07 02:53:18 UTC

HMDB ID

HMDB0032295

Secondary Accession Numbers

HMDB32295

Metabolite Identification

Common Name

Glucose isomerase from streptomyces rubiginosus

Description

Glucose isomerase from streptomyces rubiginosus, also known as 1-(benzenesulphonyl)-4-(2-chlorobenzoyl)piperazine, 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 Glucose isomerase from streptomyces rubiginosus.

Structure

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

HMDB0032295
     RDKit          3D
Glucose isomerase from streptomyces rubiginosus
 41 43  0  0  0  0  0  0  0  0999 V2000
    2.6091   -2.5413    0.0424 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5433   -1.2916   -0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7434   -0.5135    0.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0122   -0.1111    1.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1415    0.6226    1.8113 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0235    0.9742    0.8071 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7669    0.5807   -0.4869 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6301   -0.1565   -0.7406 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3048   -0.6571   -2.3917 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3481   -0.6031   -0.3343 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1458   -1.3613   -0.6023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9033   -0.8663    0.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0706    0.5364    0.3615 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1511    1.0988   -0.8394 S   0  0  0  0  0  6  0  0  0  0  0  0
   -2.2707    2.5742   -0.8795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6837    0.6365   -2.1926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7374    0.3956   -0.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5955    1.0656    0.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8299    0.5932    0.6585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2294   -0.6100    0.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3647   -1.3038   -0.7224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1199   -0.8036   -1.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1292    1.3099    0.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2436    0.8351   -0.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513   -0.3613    2.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3871    0.9552    2.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9175    1.5562    1.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4756    0.8678   -1.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2847   -2.4459   -0.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2521   -1.1257   -1.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8610   -1.3554    0.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6189   -1.1717    1.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2749    2.0242    0.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4585    1.1768    1.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2051   -0.9898    0.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6761   -2.2498   -1.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4300   -1.3336   -1.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4716    1.2766    1.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1009    2.3572    0.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2010    1.2690   -0.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1034    1.1926   -1.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  2 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  2  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 13 23  1  0
 23 24  1  0
  8  3  1  0
 24 10  1  0
 22 17  1  0
  4 25  1  0
  5 26  1  0
  6 27  1  0
  7 28  1  0
 11 29  1  0
 11 30  1  0
 12 31  1  0
 12 32  1  0
 18 33  1  0
 19 34  1  0
 20 35  1  0
 21 36  1  0
 22 37  1  0
 23 38  1  0
 23 39  1  0
 24 40  1  0
 24 41  1  0
M  END

  Mrv0541 05061306272D          

 24 26  0  0  0  0            999 V2000
    3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    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
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7474    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  4  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14  6  2  0  0  0  0
 14  7  1  0  0  0  0
 15  8  2  0  0  0  0
 16  9  2  0  0  0  0
 16 15  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 10  1  0  0  0  0
 19 11  1  0  0  0  0
 19 17  1  0  0  0  0
 20 12  1  0  0  0  0
 20 13  1  0  0  0  0
 21 17  2  0  0  0  0
 24 14  1  0  0  0  0
 24 20  1  0  0  0  0
 24 22  2  0  0  0  0
 24 23  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032295

> <DATABASE_NAME>
hmdb

> <SMILES>
ClC1=CC=CC=C1C(=O)N1CCN(CC1)S(=O)(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H17ClN2O3S/c18-16-9-5-4-8-15(16)17(21)19-10-12-20(13-11-19)24(22,23)14-6-2-1-3-7-14/h1-9H,10-13H2

> <INCHI_KEY>
WNQJZQMIEZWFIN-UHFFFAOYSA-N

> <FORMULA>
C17H17ClN2O3S

> <MOLECULAR_WEIGHT>
364.846

> <EXACT_MASS>
364.064840817

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
35.90362479613606

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(benzenesulfonyl)-4-(2-chlorobenzoyl)piperazine

> <ALOGPS_LOGP>
2.21

> <JCHEM_LOGP>
2.5588617483333334

> <ALOGPS_LOGS>
-3.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9517995666044173

> <JCHEM_POLAR_SURFACE_AREA>
57.690000000000005

> <JCHEM_REFRACTIVITY>
93.80589999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(benzenesulfonyl)-4-(2-chlorobenzoyl)piperazine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0032295
     RDKit          3D
Glucose isomerase from streptomyces rubiginosus
 41 43  0  0  0  0  0  0  0  0999 V2000
    2.6091   -2.5413    0.0424 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5433   -1.2916   -0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7434   -0.5135    0.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0122   -0.1111    1.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1415    0.6226    1.8113 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0235    0.9742    0.8071 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7669    0.5807   -0.4869 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6301   -0.1565   -0.7406 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3048   -0.6571   -2.3917 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3481   -0.6031   -0.3343 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1458   -1.3613   -0.6023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9033   -0.8663    0.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0706    0.5364    0.3615 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1511    1.0988   -0.8394 S   0  0  0  0  0  6  0  0  0  0  0  0
   -2.2707    2.5742   -0.8795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6837    0.6365   -2.1926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7374    0.3956   -0.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5955    1.0656    0.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8299    0.5932    0.6585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2294   -0.6100    0.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3647   -1.3038   -0.7224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1199   -0.8036   -1.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1292    1.3099    0.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2436    0.8351   -0.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513   -0.3613    2.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3871    0.9552    2.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9175    1.5562    1.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4756    0.8678   -1.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2847   -2.4459   -0.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2521   -1.1257   -1.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8610   -1.3554    0.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6189   -1.1717    1.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2749    2.0242    0.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4585    1.1768    1.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2051   -0.9898    0.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6761   -2.2498   -1.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4300   -1.3336   -1.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4716    1.2766    1.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1009    2.3572    0.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2010    1.2690   -0.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1034    1.1926   -1.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  2 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  2  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 13 23  1  0
 23 24  1  0
  8  3  1  0
 24 10  1  0
 22 17  1  0
  4 25  1  0
  5 26  1  0
  6 27  1  0
  7 28  1  0
 11 29  1  0
 11 30  1  0
 12 31  1  0
 12 32  1  0
 18 33  1  0
 19 34  1  0
 20 35  1  0
 21 36  1  0
 22 37  1  0
 23 38  1  0
 23 39  1  0
 24 40  1  0
 24 41  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       6.668  -3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001  10.010   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002  -1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335  -1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   7.700   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002   3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   7.700   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   18 Cl   UNK     0       4.001   5.390   0.000  0.00  0.00          Cl+0
HETATM   19  N   UNK     0       6.668   5.390   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0       6.668   2.310   0.000  0.00  0.00           N+0
HETATM   21  O   UNK     0       8.002   7.700   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       8.208   0.770   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       5.128   0.770   0.000  0.00  0.00           O+0
HETATM   24  S   UNK     0       6.668   0.770   0.000  0.00  0.00           S+0
CONECT    1    2    3                                                       
CONECT    2    1    6                                                       
CONECT    3    1    7                                                       
CONECT    4    5    8                                                       
CONECT    5    4    9                                                       
CONECT    6    2   14                                                       
CONECT    7    3   14                                                       
CONECT    8    4   15                                                       
CONECT    9    5   16                                                       
CONECT   10   12   19                                                       
CONECT   11   13   19                                                       
CONECT   12   10   20                                                       
CONECT   13   11   20                                                       
CONECT   14    6    7   24                                                  
CONECT   15    8   16   17                                                  
CONECT   16    9   15   18                                                  
CONECT   17   15   19   21                                                  
CONECT   18   16                                                            
CONECT   19   10   11   17                                                  
CONECT   20   12   13   24                                                  
CONECT   21   17                                                            
CONECT   22   24                                                            
CONECT   23   24                                                            
CONECT   24   14   20   22   23                                             
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

COMPND    HMDB0032295
HETATM    1  O1  UNL     1       2.609  -2.541   0.042  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.543  -1.292  -0.017  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.743  -0.513   0.250  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.012  -0.111   1.552  1.00  0.00           C  
HETATM    5  C4  UNL     1       5.142   0.623   1.811  1.00  0.00           C  
HETATM    6  C5  UNL     1       6.024   0.974   0.807  1.00  0.00           C  
HETATM    7  C6  UNL     1       5.767   0.581  -0.487  1.00  0.00           C  
HETATM    8  C7  UNL     1       4.630  -0.157  -0.741  1.00  0.00           C  
HETATM    9 CL1  UNL     1       4.305  -0.657  -2.392  1.00  0.00          CL  
HETATM   10  N1  UNL     1       1.348  -0.603  -0.334  1.00  0.00           N  
HETATM   11  C8  UNL     1       0.146  -1.361  -0.602  1.00  0.00           C  
HETATM   12  C9  UNL     1      -0.903  -0.866   0.388  1.00  0.00           C  
HETATM   13  N2  UNL     1      -1.071   0.536   0.362  1.00  0.00           N  
HETATM   14  S1  UNL     1      -2.151   1.099  -0.839  1.00  0.00           S  
HETATM   15  O2  UNL     1      -2.271   2.574  -0.879  1.00  0.00           O  
HETATM   16  O3  UNL     1      -1.684   0.637  -2.193  1.00  0.00           O  
HETATM   17  C10 UNL     1      -3.737   0.396  -0.487  1.00  0.00           C  
HETATM   18  C11 UNL     1      -4.596   1.066   0.341  1.00  0.00           C  
HETATM   19  C12 UNL     1      -5.830   0.593   0.658  1.00  0.00           C  
HETATM   20  C13 UNL     1      -6.229  -0.610   0.123  1.00  0.00           C  
HETATM   21  C14 UNL     1      -5.365  -1.304  -0.722  1.00  0.00           C  
HETATM   22  C15 UNL     1      -4.120  -0.804  -1.029  1.00  0.00           C  
HETATM   23  C16 UNL     1       0.129   1.310   0.468  1.00  0.00           C  
HETATM   24  C17 UNL     1       1.244   0.835  -0.410  1.00  0.00           C  
HETATM   25  H1  UNL     1       3.351  -0.361   2.376  1.00  0.00           H  
HETATM   26  H2  UNL     1       5.387   0.955   2.810  1.00  0.00           H  
HETATM   27  H3  UNL     1       6.918   1.556   1.019  1.00  0.00           H  
HETATM   28  H4  UNL     1       6.476   0.868  -1.268  1.00  0.00           H  
HETATM   29  H5  UNL     1       0.285  -2.446  -0.440  1.00  0.00           H  
HETATM   30  H6  UNL     1      -0.252  -1.126  -1.612  1.00  0.00           H  
HETATM   31  H7  UNL     1      -1.861  -1.355   0.120  1.00  0.00           H  
HETATM   32  H8  UNL     1      -0.619  -1.172   1.431  1.00  0.00           H  
HETATM   33  H9  UNL     1      -4.275   2.024   0.766  1.00  0.00           H  
HETATM   34  H10 UNL     1      -6.459   1.177   1.321  1.00  0.00           H  
HETATM   35  H11 UNL     1      -7.205  -0.990   0.371  1.00  0.00           H  
HETATM   36  H12 UNL     1      -5.676  -2.250  -1.145  1.00  0.00           H  
HETATM   37  H13 UNL     1      -3.430  -1.334  -1.690  1.00  0.00           H  
HETATM   38  H14 UNL     1       0.472   1.277   1.523  1.00  0.00           H  
HETATM   39  H15 UNL     1      -0.101   2.357   0.205  1.00  0.00           H  
HETATM   40  H16 UNL     1       2.201   1.269  -0.010  1.00  0.00           H  
HETATM   41  H17 UNL     1       1.103   1.193  -1.446  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   10
CONECT    3    4    4    8
CONECT    4    5   25
CONECT    5    6    6   26
CONECT    6    7   27
CONECT    7    8    8   28
CONECT    8    9
CONECT   10   11   24
CONECT   11   12   29   30
CONECT   12   13   31   32
CONECT   13   14   23
CONECT   14   15   15   16   16
CONECT   14   17
CONECT   17   18   18   22
CONECT   18   19   33
CONECT   19   20   20   34
CONECT   20   21   35
CONECT   21   22   22   36
CONECT   22   37
CONECT   23   24   38   39
CONECT   24   40   41
END

HMDB0032295
     RDKit          3D
Glucose isomerase from streptomyces rubiginosus
 41 43  0  0  0  0  0  0  0  0999 V2000
    2.6091   -2.5413    0.0424 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5433   -1.2916   -0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7434   -0.5135    0.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0122   -0.1111    1.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1415    0.6226    1.8113 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0235    0.9742    0.8071 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7669    0.5807   -0.4869 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6301   -0.1565   -0.7406 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3048   -0.6571   -2.3917 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3481   -0.6031   -0.3343 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1458   -1.3613   -0.6023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9033   -0.8663    0.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0706    0.5364    0.3615 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1511    1.0988   -0.8394 S   0  0  0  0  0  6  0  0  0  0  0  0
   -2.2707    2.5742   -0.8795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6837    0.6365   -2.1926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7374    0.3956   -0.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5955    1.0656    0.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8299    0.5932    0.6585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2294   -0.6100    0.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3647   -1.3038   -0.7224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1199   -0.8036   -1.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1292    1.3099    0.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2436    0.8351   -0.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513   -0.3613    2.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3871    0.9552    2.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9175    1.5562    1.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4756    0.8678   -1.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2847   -2.4459   -0.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2521   -1.1257   -1.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8610   -1.3554    0.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6189   -1.1717    1.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2749    2.0242    0.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4585    1.1768    1.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2051   -0.9898    0.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6761   -2.2498   -1.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4300   -1.3336   -1.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4716    1.2766    1.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1009    2.3572    0.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2010    1.2690   -0.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1034    1.1926   -1.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  2 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  2  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 13 23  1  0
 23 24  1  0
  8  3  1  0
 24 10  1  0
 22 17  1  0
  4 25  1  0
  5 26  1  0
  6 27  1  0
  7 28  1  0
 11 29  1  0
 11 30  1  0
 12 31  1  0
 12 32  1  0
 18 33  1  0
 19 34  1  0
 20 35  1  0
 21 36  1  0
 22 37  1  0
 23 38  1  0
 23 39  1  0
 24 40  1  0
 24 41  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2-Chlorophenyl)[4-(phenylsulfonyl)piperazin-1-yl]methanone	HMDB
1-(Benzenesulphonyl)-4-(2-chlorobenzoyl)piperazine	HMDB

Chemical Formula

C₁₇H₁₇ClN₂O₃S

Average Molecular Weight

364.846

Monoisotopic Molecular Weight

364.064840817

IUPAC Name

1-(benzenesulfonyl)-4-(2-chlorobenzoyl)piperazine

Traditional Name

1-(benzenesulfonyl)-4-(2-chlorobenzoyl)piperazine

CAS Registry Number

9055-00-9

SMILES

ClC1=CC=CC=C1C(=O)N1CCN(CC1)S(=O)(=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C17H17ClN2O3S/c18-16-9-5-4-8-15(16)17(21)19-10-12-20(13-11-19)24(22,23)14-6-2-1-3-7-14/h1-9H,10-13H2

InChI Key

WNQJZQMIEZWFIN-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
2-halobenzoic acid or derivatives
Benzamide
Benzenesulfonyl group
Benzoic acid or derivatives
Benzoyl
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
1,4-diazinane
Piperazine
Organosulfonic acid amide
Vinylogous halide
Tertiary carboxylic acid amide
Sulfonyl
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Carboxamide group
Organoheterocyclic compound
Carboxylic acid derivative
Azacycle
Organonitrogen compound
Organochloride
Organohalogen compound
Organic nitrogen compound
Hydrocarbon derivative
Organooxygen compound
Organosulfur compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0032295)
Cytoplasm (HMDB: HMDB0032295)

Source

Endogenous

Endogenous (HMDB: HMDB0032295)

Exogenous

Food

Food (HMDB: HMDB0032295)

Exogenous (HMDB: HMDB0032295)

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	0.053 g/L	ALOGPS
logP	2.21	ALOGPS
logP	2.56	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Basic)	-0.95	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	57.69 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	93.81 m³·mol⁻¹	ChemAxon
Polarizability	35.9 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
DeepCCS	[M+H]+	181.262	30932474
DeepCCS	[M-H]-	178.852	30932474
DeepCCS	[M-2H]-	213.356	30932474
DeepCCS	[M+Na]+	189.646	30932474
AllCCS	[M+H]+	181.1	32859911
AllCCS	[M+H-H2O]+	178.3	32859911
AllCCS	[M+NH4]+	183.8	32859911
AllCCS	[M+Na]+	184.5	32859911
AllCCS	[M-H]-	178.4	32859911
AllCCS	[M+Na-2H]-	178.1	32859911
AllCCS	[M+HCOO]-	178.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Glucose isomerase from streptomyces rubiginosus	ClC1=CC=CC=C1C(=O)N1CCN(CC1)S(=O)(=O)C1=CC=CC=C1	4514.3	Standard polar	33892256
Glucose isomerase from streptomyces rubiginosus	ClC1=CC=CC=C1C(=O)N1CCN(CC1)S(=O)(=O)C1=CC=CC=C1	2951.8	Standard non polar	33892256
Glucose isomerase from streptomyces rubiginosus	ClC1=CC=CC=C1C(=O)N1CCN(CC1)S(=O)(=O)C1=CC=CC=C1	3133.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Glucose isomerase from streptomyces rubiginosus GC-MS (Non-derivatized) - 70eV, Positive	splash10-004l-9630000000-3f55ab97f790590ef502	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucose isomerase from streptomyces rubiginosus GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucose isomerase from streptomyces rubiginosus 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 - Glucose isomerase from streptomyces rubiginosus 10V, Positive-QTOF	splash10-014i-0119000000-cc9cdeffee97177de7eb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucose isomerase from streptomyces rubiginosus 20V, Positive-QTOF	splash10-014l-5957000000-44f93802b0ba314a5eff	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucose isomerase from streptomyces rubiginosus 40V, Positive-QTOF	splash10-016u-9300000000-5fbe1d28cd55aac9aadd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucose isomerase from streptomyces rubiginosus 10V, Negative-QTOF	splash10-03di-0109000000-a7fcdf3343b860b3b014	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucose isomerase from streptomyces rubiginosus 20V, Negative-QTOF	splash10-03dl-0549000000-38be4431c4311f525cc6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucose isomerase from streptomyces rubiginosus 40V, Negative-QTOF	splash10-01ox-3920000000-88eae6a07d23f5b58d9a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucose isomerase from streptomyces rubiginosus 10V, Negative-QTOF	splash10-03di-0009000000-900dd69ac445b873e9a6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucose isomerase from streptomyces rubiginosus 20V, Negative-QTOF	splash10-001i-9000000000-c2fa753da65a4bac80a1	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucose isomerase from streptomyces rubiginosus 40V, Negative-QTOF	splash10-001i-9300000000-73e33c33cc3c3db74d59	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucose isomerase from streptomyces rubiginosus 10V, Positive-QTOF	splash10-014i-0009000000-4a20ea8586b10bd6ff67	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucose isomerase from streptomyces rubiginosus 20V, Positive-QTOF	splash10-014i-0309000000-2640d4e51306d1a90214	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucose isomerase from streptomyces rubiginosus 40V, Positive-QTOF	splash10-000i-9802000000-fb7458b42b42284c33a1	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB009499

KNApSAcK ID

Not Available

Chemspider ID

977090

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

1151718

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

(). EAFUS: Everything Added to Food in the United States.. .

Showing metabocard for Glucose isomerase from streptomyces rubiginosus (HMDB0032295)

MOL for HMDB0032295 (Glucose isomerase from streptomyces rubiginosus)

3D MOL for HMDB0032295 (Glucose isomerase from streptomyces rubiginosus)

3D SDF for HMDB0032295 (Glucose isomerase from streptomyces rubiginosus)

3D-SDF for HMDB0032295 (Glucose isomerase from streptomyces rubiginosus)

PDB for HMDB0032295 (Glucose isomerase from streptomyces rubiginosus)

3D PDB for HMDB0032295 (Glucose isomerase from streptomyces rubiginosus)

SMILES for HMDB0032295 (Glucose isomerase from streptomyces rubiginosus)

INCHI for HMDB0032295 (Glucose isomerase from streptomyces rubiginosus)

Structure for HMDB0032295 (Glucose isomerase from streptomyces rubiginosus)

3D Structure for HMDB0032295 (Glucose isomerase from streptomyces rubiginosus)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra