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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 03:25:41 UTC

Update Date

2021-09-26 22:59:32 UTC

HMDB ID

HMDB0248963

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Bensultap

Description

Bensultap, also known as bancol, belongs to the class of organic compounds known as benzenesulfonyl compounds. These are aromatic compounds containing a benzenesulfonyl group, which consists of a monocyclic benzene moiety that carries a sulfonyl group. Based on a literature review very few articles have been published on Bensultap. This compound has been identified in human blood as reported by (PMID: 31557052 ). Bensultap is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Bensultap 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


  Mrv1652306031607242D          

 26 27  0  0  0  0            999 V2000
    4.2868   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   10.7250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4618    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8427   11.2480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0177   12.6770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    9.0750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   11.5500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    8.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   11.9625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
 15 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16  9  2  0  0  0  0
 16 10  1  0  0  0  0
 17 11  2  0  0  0  0
 17 12  1  0  0  0  0
 18  1  1  0  0  0  0
 18  2  1  0  0  0  0
 18 15  1  0  0  0  0
 23 13  1  0  0  0  0
 24 14  1  0  0  0  0
 25 16  1  0  0  0  0
 25 19  2  0  0  0  0
 25 20  2  0  0  0  0
 25 23  1  0  0  0  0
 26 17  1  0  0  0  0
 26 21  2  0  0  0  0
 26 22  2  0  0  0  0
 26 24  1  0  0  0  0
M  END

HMDB0248963
     RDKit          3D
Bensultap
 47 48  0  0  0  0  0  0  0  0999 V2000
    0.4574   -2.9915    1.6471 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5374   -2.3629    0.3827 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3214   -3.2078   -0.7447 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0819   -1.0394    0.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4064   -0.8653    0.5843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4977   -1.7094   -0.3983 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4609   -1.3689    0.1523 S   0  0  0  0  0  6  0  0  0  0  0  0
   -5.0081   -2.2484   -0.9203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9015   -1.9890    1.4375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0819    0.2087   -0.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9553    1.1388    0.9260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4290    2.4141    0.7804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0448    2.8068   -0.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1636    1.8825   -1.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6818    0.5846   -1.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7774    0.0062    1.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.2839    0.8616 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8685    1.0538   -1.0012 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.3521    2.4185   -1.3072 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7604    0.0932   -2.1330 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5522    1.2604   -0.6294 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0505    2.4238   -0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3849    2.6015    0.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2802    1.5865   -0.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7809    0.4223   -0.5907 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4477    0.2354   -0.8905 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5077   -4.1087    1.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3751   -2.7596    2.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4681   -2.8159    2.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4902   -3.9506   -0.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2579   -3.8242   -0.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1901   -2.6547   -1.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1836   -0.7045   -0.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5004   -1.1238    1.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5885    0.2520    0.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4800    0.8735    1.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3270    3.1311    1.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4166    3.8210   -0.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6474    2.1984   -2.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8008   -0.0941   -2.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1629    0.9498    0.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5339   -0.2514    2.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3378    3.2336    0.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7391    3.5429    0.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3413    1.7090    0.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5031   -0.3683   -0.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1353   -0.6940   -1.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  2  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  4 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  2  0
 18 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 15 10  1  0
 26 21  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
 11 36  1  0
 12 37  1  0
 13 38  1  0
 14 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  1  0
 25 46  1  0
 26 47  1  0
M  END


  Mrv1652306031607242D          

 26 27  0  0  0  0            999 V2000
    4.2868   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   10.7250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4618    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8427   11.2480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0177   12.6770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    9.0750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   11.5500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    8.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   11.9625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
 15 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16  9  2  0  0  0  0
 16 10  1  0  0  0  0
 17 11  2  0  0  0  0
 17 12  1  0  0  0  0
 18  1  1  0  0  0  0
 18  2  1  0  0  0  0
 18 15  1  0  0  0  0
 23 13  1  0  0  0  0
 24 14  1  0  0  0  0
 25 16  1  0  0  0  0
 25 19  2  0  0  0  0
 25 20  2  0  0  0  0
 25 23  1  0  0  0  0
 26 17  1  0  0  0  0
 26 21  2  0  0  0  0
 26 22  2  0  0  0  0
 26 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248963

> <DATABASE_NAME>
hmdb

> <SMILES>
CN(C)C(CSS(=O)(=O)C1=CC=CC=C1)CSS(=O)(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H21NO4S4/c1-18(2)15(13-23-25(19,20)16-9-5-3-6-10-16)14-24-26(21,22)17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3

> <INCHI_KEY>
YFXPPSKYMBTNAV-UHFFFAOYSA-N

> <FORMULA>
C17H21NO4S4

> <MOLECULAR_WEIGHT>
431.6

> <EXACT_MASS>
431.035342856

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
44.13701946648713

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{1,3-bis[(benzenesulfonyl)sulfanyl]propan-2-yl}dimethylamine

> <ALOGPS_LOGP>
2.24

> <JCHEM_LOGP>
3.503598393

> <ALOGPS_LOGS>
-4.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.217702541824056

> <JCHEM_POLAR_SURFACE_AREA>
71.52000000000001

> <JCHEM_REFRACTIVITY>
111.26449999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ruban

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248963
     RDKit          3D
Bensultap
 47 48  0  0  0  0  0  0  0  0999 V2000
    0.4574   -2.9915    1.6471 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5374   -2.3629    0.3827 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3214   -3.2078   -0.7447 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0819   -1.0394    0.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4064   -0.8653    0.5843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4977   -1.7094   -0.3983 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4609   -1.3689    0.1523 S   0  0  0  0  0  6  0  0  0  0  0  0
   -5.0081   -2.2484   -0.9203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9015   -1.9890    1.4375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0819    0.2087   -0.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9553    1.1388    0.9260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4290    2.4141    0.7804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0448    2.8068   -0.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1636    1.8825   -1.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6818    0.5846   -1.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7774    0.0062    1.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.2839    0.8616 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8685    1.0538   -1.0012 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.3521    2.4185   -1.3072 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7604    0.0932   -2.1330 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5522    1.2604   -0.6294 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0505    2.4238   -0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3849    2.6015    0.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2802    1.5865   -0.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7809    0.4223   -0.5907 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4477    0.2354   -0.8905 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5077   -4.1087    1.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3751   -2.7596    2.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4681   -2.8159    2.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4902   -3.9506   -0.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2579   -3.8242   -0.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1901   -2.6547   -1.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1836   -0.7045   -0.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5004   -1.1238    1.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5885    0.2520    0.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4800    0.8735    1.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3270    3.1311    1.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4166    3.8210   -0.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6474    2.1984   -2.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8008   -0.0941   -2.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1629    0.9498    0.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5339   -0.2514    2.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3378    3.2336    0.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7391    3.5429    0.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3413    1.7090    0.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5031   -0.3683   -0.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1353   -0.6940   -1.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  2  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  4 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  2  0
 18 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 15 10  1  0
 26 21  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
 11 36  1  0
 12 37  1  0
 13 38  1  0
 14 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  1  0
 25 46  1  0
 26 47  1  0
M  END

HEADER    PROTEIN                                 03-JUN-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-JUN-16         0                                  
HETATM    1  C   UNK     0       8.002  21.560   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668  19.250   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002  10.780   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.004  24.640   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.336  11.550   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668  11.550   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.670  25.410   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.004  23.100   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.336  13.090   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668  13.090   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.337  24.640   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.670  22.330   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.336  17.710   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.669  20.020   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336  19.250   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002  13.860   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.337  23.100   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       8.002  20.020   0.000  0.00  0.00           N+0
HETATM   19  O   UNK     0       9.542  15.400   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       6.462  15.400   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      12.773  20.996   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      11.233  23.664   0.000  0.00  0.00           O+0
HETATM   23  S   UNK     0       8.002  16.940   0.000  0.00  0.00           S+0
HETATM   24  S   UNK     0      10.669  21.560   0.000  0.00  0.00           S+0
HETATM   25  S   UNK     0       8.002  15.400   0.000  0.00  0.00           S+0
HETATM   26  S   UNK     0      12.003  22.330   0.000  0.00  0.00           S+0
CONECT    1   18                                                            
CONECT    2   18                                                            
CONECT    3    5    6                                                       
CONECT    4    7    8                                                       
CONECT    5    3    9                                                       
CONECT    6    3   10                                                       
CONECT    7    4   11                                                       
CONECT    8    4   12                                                       
CONECT    9    5   16                                                       
CONECT   10    6   16                                                       
CONECT   11    7   17                                                       
CONECT   12    8   17                                                       
CONECT   13   15   23                                                       
CONECT   14   15   24                                                       
CONECT   15   13   14   18                                                  
CONECT   16    9   10   25                                                  
CONECT   17   11   12   26                                                  
CONECT   18    1    2   15                                                  
CONECT   19   25                                                            
CONECT   20   25                                                            
CONECT   21   26                                                            
CONECT   22   26                                                            
CONECT   23   13   25                                                       
CONECT   24   14   26                                                       
CONECT   25   16   19   20   23                                             
CONECT   26   17   21   22   24                                             
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

COMPND    HMDB0248963
HETATM    1  C1  UNL     1       0.457  -2.992   1.647  1.00  0.00           C  
HETATM    2  N1  UNL     1       0.537  -2.363   0.383  1.00  0.00           N  
HETATM    3  C2  UNL     1       0.321  -3.208  -0.745  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.082  -1.039   0.279  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.406  -0.865   0.584  1.00  0.00           C  
HETATM    6  S1  UNL     1      -2.498  -1.709  -0.398  1.00  0.00           S  
HETATM    7  S2  UNL     1      -4.461  -1.369   0.152  1.00  0.00           S  
HETATM    8  O1  UNL     1      -5.008  -2.248  -0.920  1.00  0.00           O  
HETATM    9  O2  UNL     1      -4.901  -1.989   1.437  1.00  0.00           O  
HETATM   10  C5  UNL     1      -5.082   0.209  -0.112  1.00  0.00           C  
HETATM   11  C6  UNL     1      -4.955   1.139   0.926  1.00  0.00           C  
HETATM   12  C7  UNL     1      -5.429   2.414   0.780  1.00  0.00           C  
HETATM   13  C8  UNL     1      -6.045   2.807  -0.403  1.00  0.00           C  
HETATM   14  C9  UNL     1      -6.164   1.882  -1.417  1.00  0.00           C  
HETATM   15  C10 UNL     1      -5.682   0.585  -1.270  1.00  0.00           C  
HETATM   16  C11 UNL     1       0.777   0.006   1.094  1.00  0.00           C  
HETATM   17  S3  UNL     1       2.429   0.284   0.862  1.00  0.00           S  
HETATM   18  S4  UNL     1       2.869   1.054  -1.001  1.00  0.00           S  
HETATM   19  O3  UNL     1       2.352   2.419  -1.307  1.00  0.00           O  
HETATM   20  O4  UNL     1       2.760   0.093  -2.133  1.00  0.00           O  
HETATM   21  C12 UNL     1       4.552   1.260  -0.629  1.00  0.00           C  
HETATM   22  C13 UNL     1       5.050   2.424  -0.077  1.00  0.00           C  
HETATM   23  C14 UNL     1       6.385   2.602   0.219  1.00  0.00           C  
HETATM   24  C15 UNL     1       7.280   1.587  -0.038  1.00  0.00           C  
HETATM   25  C16 UNL     1       6.781   0.422  -0.591  1.00  0.00           C  
HETATM   26  C17 UNL     1       5.448   0.235  -0.890  1.00  0.00           C  
HETATM   27  H1  UNL     1       0.508  -4.109   1.487  1.00  0.00           H  
HETATM   28  H2  UNL     1       1.375  -2.760   2.227  1.00  0.00           H  
HETATM   29  H3  UNL     1      -0.468  -2.816   2.222  1.00  0.00           H  
HETATM   30  H4  UNL     1      -0.490  -3.951  -0.599  1.00  0.00           H  
HETATM   31  H5  UNL     1       1.258  -3.824  -0.884  1.00  0.00           H  
HETATM   32  H6  UNL     1       0.190  -2.655  -1.693  1.00  0.00           H  
HETATM   33  H7  UNL     1       0.184  -0.704  -0.799  1.00  0.00           H  
HETATM   34  H8  UNL     1      -1.500  -1.124   1.681  1.00  0.00           H  
HETATM   35  H9  UNL     1      -1.589   0.252   0.576  1.00  0.00           H  
HETATM   36  H10 UNL     1      -4.480   0.873   1.869  1.00  0.00           H  
HETATM   37  H11 UNL     1      -5.327   3.131   1.593  1.00  0.00           H  
HETATM   38  H12 UNL     1      -6.417   3.821  -0.506  1.00  0.00           H  
HETATM   39  H13 UNL     1      -6.647   2.198  -2.343  1.00  0.00           H  
HETATM   40  H14 UNL     1      -5.801  -0.094  -2.093  1.00  0.00           H  
HETATM   41  H15 UNL     1       0.163   0.950   0.947  1.00  0.00           H  
HETATM   42  H16 UNL     1       0.534  -0.251   2.172  1.00  0.00           H  
HETATM   43  H17 UNL     1       4.338   3.234   0.129  1.00  0.00           H  
HETATM   44  H18 UNL     1       6.739   3.543   0.657  1.00  0.00           H  
HETATM   45  H19 UNL     1       8.341   1.709   0.190  1.00  0.00           H  
HETATM   46  H20 UNL     1       7.503  -0.368  -0.787  1.00  0.00           H  
HETATM   47  H21 UNL     1       5.135  -0.694  -1.316  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3    4
CONECT    3   30   31   32
CONECT    4    5   16   33
CONECT    5    6   34   35
CONECT    6    7
CONECT    7    8    8    9    9
CONECT    7   10
CONECT   10   11   11   15
CONECT   11   12   36
CONECT   12   13   13   37
CONECT   13   14   38
CONECT   14   15   15   39
CONECT   15   40
CONECT   16   17   41   42
CONECT   17   18
CONECT   18   19   19   20   20
CONECT   18   21
CONECT   21   22   22   26
CONECT   22   23   43
CONECT   23   24   24   44
CONECT   24   25   45
CONECT   25   26   26   46
CONECT   26   47
END

HMDB0248963
     RDKit          3D
Bensultap
 47 48  0  0  0  0  0  0  0  0999 V2000
    0.4574   -2.9915    1.6471 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5374   -2.3629    0.3827 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3214   -3.2078   -0.7447 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0819   -1.0394    0.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4064   -0.8653    0.5843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4977   -1.7094   -0.3983 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4609   -1.3689    0.1523 S   0  0  0  0  0  6  0  0  0  0  0  0
   -5.0081   -2.2484   -0.9203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9015   -1.9890    1.4375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0819    0.2087   -0.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9553    1.1388    0.9260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4290    2.4141    0.7804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0448    2.8068   -0.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1636    1.8825   -1.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6818    0.5846   -1.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7774    0.0062    1.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.2839    0.8616 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8685    1.0538   -1.0012 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.3521    2.4185   -1.3072 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7604    0.0932   -2.1330 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5522    1.2604   -0.6294 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0505    2.4238   -0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3849    2.6015    0.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2802    1.5865   -0.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7809    0.4223   -0.5907 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4477    0.2354   -0.8905 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5077   -4.1087    1.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3751   -2.7596    2.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4681   -2.8159    2.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4902   -3.9506   -0.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2579   -3.8242   -0.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1901   -2.6547   -1.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1836   -0.7045   -0.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5004   -1.1238    1.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5885    0.2520    0.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4800    0.8735    1.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3270    3.1311    1.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4166    3.8210   -0.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6474    2.1984   -2.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8008   -0.0941   -2.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1629    0.9498    0.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5339   -0.2514    2.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3378    3.2336    0.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7391    3.5429    0.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3413    1.7090    0.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5031   -0.3683   -0.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1353   -0.6940   -1.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  2  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  4 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  2  0
 18 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 15 10  1  0
 26 21  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
 11 36  1  0
 12 37  1  0
 13 38  1  0
 14 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  1  0
 25 46  1  0
 26 47  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Nereistoxin dibenzenesulfonate	ChEBI
S,S'-(2-(dimethylamino)-1,3-propanediyl)dibenzenesulfothioate	ChEBI
S,S'-(2-(dimethylamino)trimethylene)bis(benzenethiosulfonate)	ChEBI
S,S'-2-dimethylaminotrimethylene di(benzenethiosulfonate)	ChEBI
S,S'-2-dimethylaminotrimethylene di(benzenethiosulphonate)	ChEBI
Thiobenzenesulfonic acid S,s'-(2-(dimethylamino)trimethylene) ester	ChEBI
Nereistoxin dibenzenesulfonic acid	Generator
Nereistoxin dibenzenesulphonate	Generator
Nereistoxin dibenzenesulphonic acid	Generator
S,S'-(2-(dimethylamino)-1,3-propanediyl)dibenzenesulfothioic acid	Generator
S,S'-(2-(dimethylamino)-1,3-propanediyl)dibenzenesulphothioate	Generator
S,S'-(2-(dimethylamino)-1,3-propanediyl)dibenzenesulphothioic acid	Generator
S,S'-(2-(dimethylamino)trimethylene)bis(benzenethiosulfonic acid)	Generator
S,S'-(2-(dimethylamino)trimethylene)bis(benzenethiosulphonate)	Generator
S,S'-(2-(dimethylamino)trimethylene)bis(benzenethiosulphonic acid)	Generator
S,S'-2-dimethylaminotrimethylene di(benzenethiosulfonic acid)	Generator
S,S'-2-dimethylaminotrimethylene di(benzenethiosulphonic acid)	Generator
Thiobenzenesulfonate S,s'-(2-(dimethylamino)trimethylene) ester	Generator
Thiobenzenesulphonate S,s'-(2-(dimethylamino)trimethylene) ester	Generator
Thiobenzenesulphonic acid S,s'-(2-(dimethylamino)trimethylene) ester	Generator
Bancol	HMDB

Chemical Formula

C₁₇H₂₁NO₄S₄

Average Molecular Weight

431.6

Monoisotopic Molecular Weight

431.035342856

IUPAC Name

{1,3-bis[(benzenesulfonyl)sulfanyl]propan-2-yl}dimethylamine

Traditional Name

ruban

CAS Registry Number

Not Available

SMILES

CN(C)C(CSS(=O)(=O)C1=CC=CC=C1)CSS(=O)(=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C17H21NO4S4/c1-18(2)15(13-23-25(19,20)16-9-5-3-6-10-16)14-24-26(21,22)17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3

InChI Key

YFXPPSKYMBTNAV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzenesulfonyl compounds. These are aromatic compounds containing a benzenesulfonyl group, which consists of a monocyclic benzene moiety that carries a sulfonyl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzenesulfonyl compounds

Direct Parent

Benzenesulfonyl compounds

Alternative Parents

Substituents

Benzenesulfonyl group
Sulfonyl
Tertiary aliphatic amine
Tertiary amine
Sulfenyl compound
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organonitrogen compound
Amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

nereistoxin analogue insecticide (CHEBI:39188 )
Nereistoxin insecticides (C18563 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (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	3.5	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Basic)	7.22	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	71.52 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	111.26 m³·mol⁻¹	ChemAxon
Polarizability	44.14 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	201.07	30932474
DeepCCS	[M-H]-	198.56	30932474
DeepCCS	[M-2H]-	233.116	30932474
DeepCCS	[M+Na]+	209.342	30932474
AllCCS	[M+H]+	196.3	32859911
AllCCS	[M+H-H2O]+	194.2	32859911
AllCCS	[M+NH4]+	198.1	32859911
AllCCS	[M+Na]+	198.7	32859911
AllCCS	[M-H]-	175.0	32859911
AllCCS	[M+Na-2H]-	175.0	32859911
AllCCS	[M+HCOO]-	175.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Bensultap	CN(C)C(CSS(=O)(=O)C1=CC=CC=C1)CSS(=O)(=O)C1=CC=CC=C1	5363.5	Standard polar	33892256
Bensultap	CN(C)C(CSS(=O)(=O)C1=CC=CC=C1)CSS(=O)(=O)C1=CC=CC=C1	3275.6	Standard non polar	33892256
Bensultap	CN(C)C(CSS(=O)(=O)C1=CC=CC=C1)CSS(=O)(=O)C1=CC=CC=C1	3323.8	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 - Bensultap GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-8961000000-0ae66c219e09dbd2ca65	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bensultap 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 - Bensultap 10V, Positive-QTOF	splash10-001l-1521900000-4ec47c0976958d94b5e8	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bensultap 20V, Positive-QTOF	splash10-00di-0940100000-8d78ed67d0b0ffa79433	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bensultap 40V, Positive-QTOF	splash10-0udi-9000000000-9d4feb9a79957090c0fa	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bensultap 10V, Negative-QTOF	splash10-001i-0200900000-a0b4cd244afba79b8658	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bensultap 20V, Negative-QTOF	splash10-000x-1950400000-d45f3430d1de8c9277e9	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bensultap 40V, Negative-QTOF	splash10-004i-9000000000-479c7d1b5080a4f3962c	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bensultap 10V, Positive-QTOF	splash10-001i-0240900000-ae6068a6f9c3ee76a0f8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bensultap 20V, Positive-QTOF	splash10-015c-1910200000-f38ea2acd948a63724d3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bensultap 40V, Positive-QTOF	splash10-0v00-1900000000-04eb906e2c3feaa9bafa	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bensultap 10V, Negative-QTOF	splash10-001i-0010900000-d9d53a6465805d982467	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bensultap 20V, Negative-QTOF	splash10-0006-1900000000-b6a7d4bddef7dc19073b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bensultap 40V, Negative-QTOF	splash10-0006-3900000000-6bae748b350d61ab9ec9	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

78640

KEGG Compound ID

C18563

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Nereistoxin

METLIN ID

Not Available

PubChem Compound

87176

PDB ID

Not Available

ChEBI ID

39188

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 Bensultap (HMDB0248963)

MOL for HMDB0248963 (Bensultap)

3D MOL for HMDB0248963 (Bensultap)

3D SDF for HMDB0248963 (Bensultap)

3D-SDF for HMDB0248963 (Bensultap)

PDB for HMDB0248963 (Bensultap)

3D PDB for HMDB0248963 (Bensultap)

SMILES for HMDB0248963 (Bensultap)

INCHI for HMDB0248963 (Bensultap)

Structure for HMDB0248963 (Bensultap)

3D Structure for HMDB0248963 (Bensultap)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra