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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 14:13:34 UTC

Update Date

2021-09-26 23:09:02 UTC

HMDB ID

HMDB0254778

Secondary Accession Numbers

None

Metabolite Identification

Common Name

5,6-Dihydro-4-(2-methylpropyl)amino-4H-thieno(2,3-b)thiopyran-2-sulfonamide-7,7-dioxide

Description

5,6-Dihydro-4-(2-methylpropyl)amino-4H-thieno(2,3-b)thiopyran-2-sulfonamide-7,7-dioxide, also known as sezolamide or 4-[(2-methylpropyl)amino]-1,1-dioxo-2H,3H,4H-1-thieno[2,3-b]thiopyran-6-sulphonamide, belongs to the class of organic compounds known as 2,3,5-trisubstituted thiophenes. These are organic compounds containing a thiophene that is trisubstituted at the C-2, C3- and C5-positions. Based on a literature review very few articles have been published on 5,6-Dihydro-4-(2-methylpropyl)amino-4H-thieno(2,3-b)thiopyran-2-sulfonamide-7,7-dioxide. This compound has been identified in human blood as reported by (PMID: 31557052 ). 5,6-dihydro-4-(2-methylpropyl)amino-4h-thieno(2,3-b)thiopyran-2-sulfonamide-7,7-dioxide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 5,6-Dihydro-4-(2-methylpropyl)amino-4H-thieno(2,3-b)thiopyran-2-sulfonamide-7,7-dioxide 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

HMDB0254778
     RDKit          3D
5,6-Dihydro-4-(2-methylpropyl)amino-4H-thieno(2,3-b)thiopyran-2-sulfonamide-7...
 38 39  0  0  0  0  0  0  0  0999 V2000
    4.1927   -1.6030   -1.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0729   -1.3706   -0.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7206   -0.6432    1.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0443   -0.5052   -0.7596 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9199   -0.2082    0.0460 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0680    0.5935   -0.5921 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3538    1.9297   -0.8919 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1715    3.0395    0.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5915    3.2390    0.2731 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.9587    4.0393    1.4794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1776    3.8179   -0.9782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1413    1.5696    0.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5828    0.9458    1.0644 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2727   -0.7065    0.8385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3068   -2.0867    1.2168 S   0  0  0  0  0  6  0  0  0  0  0  0
   -5.7634   -1.9591    0.2626 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5965   -3.3640    0.9109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7211   -2.0102    2.6647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0431   -0.7346    0.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4360    0.4700    0.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2253   -2.6820   -1.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9979   -1.0706   -2.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1749   -1.2867   -0.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6592   -2.3283    0.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9774   -0.2367    1.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4244    0.1171    0.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3326   -1.4056    1.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6660   -1.1273   -1.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4969    0.3773   -1.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0836    0.0015    1.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2655    0.1106   -1.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4240    1.9631   -1.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1564    2.3302   -1.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5279    3.9722   -0.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6956    2.9235    1.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4960   -1.4486   -0.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0008   -2.9329   -0.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5835   -1.7299    0.0149 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  1  0
  8  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 15 18  2  0
 14 19  2  0
 19 20  1  0
 20  6  1  0
 20 12  2  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
 16 36  1  0
 16 37  1  0
 19 38  1  0
M  END


  Mrv1652309112116132D          

 20 21  0  0  0  0            999 V2000
    4.7079    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8092   -1.0445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7486   -1.0445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3551    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699   -0.4125    0.0000 N   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254778

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CNC1CCS(=O)(=O)C2=C1C=C(S2)S(N)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H18N2O4S3/c1-7(2)6-13-9-3-4-19(14,15)11-8(9)5-10(18-11)20(12,16)17/h5,7,9,13H,3-4,6H2,1-2H3,(H2,12,16,17)

> <INCHI_KEY>
JFLUCCKXAYBETQ-UHFFFAOYSA-N

> <FORMULA>
C11H18N2O4S3

> <MOLECULAR_WEIGHT>
338.46

> <EXACT_MASS>
338.04287059

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
33.23421337016619

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(2-methylpropyl)amino]-1,1-dioxo-2H,3H,4H-1lambda6-thieno[2,3-b]thiopyran-6-sulfonamide

> <ALOGPS_LOGP>
-0.35

> <JCHEM_LOGP>
0.1709228001782667

> <ALOGPS_LOGS>
-3.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
19.01358526403473

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.185847634549152

> <JCHEM_PKA_STRONGEST_BASIC>
7.126889677784002

> <JCHEM_POLAR_SURFACE_AREA>
106.33

> <JCHEM_REFRACTIVITY>
77.12089999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(2-methylpropyl)amino]-1,1-dioxo-2H,3H,4H-1lambda6-thieno[2,3-b]thiopyran-6-sulfonamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254778
     RDKit          3D
5,6-Dihydro-4-(2-methylpropyl)amino-4H-thieno(2,3-b)thiopyran-2-sulfonamide-7...
 38 39  0  0  0  0  0  0  0  0999 V2000
    4.1927   -1.6030   -1.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0729   -1.3706   -0.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7206   -0.6432    1.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0443   -0.5052   -0.7596 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9199   -0.2082    0.0460 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0680    0.5935   -0.5921 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3538    1.9297   -0.8919 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1715    3.0395    0.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5915    3.2390    0.2731 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.9587    4.0393    1.4794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1776    3.8179   -0.9782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1413    1.5696    0.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5828    0.9458    1.0644 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2727   -0.7065    0.8385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3068   -2.0867    1.2168 S   0  0  0  0  0  6  0  0  0  0  0  0
   -5.7634   -1.9591    0.2626 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5965   -3.3640    0.9109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7211   -2.0102    2.6647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0431   -0.7346    0.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4360    0.4700    0.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2253   -2.6820   -1.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9979   -1.0706   -2.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1749   -1.2867   -0.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6592   -2.3283    0.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9774   -0.2367    1.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4244    0.1171    0.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3326   -1.4056    1.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6660   -1.1273   -1.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4969    0.3773   -1.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0836    0.0015    1.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2655    0.1106   -1.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4240    1.9631   -1.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1564    2.3302   -1.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5279    3.9722   -0.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6956    2.9235    1.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4960   -1.4486   -0.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0008   -2.9329   -0.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5835   -1.7299    0.0149 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  1  0
  8  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 15 18  2  0
 14 19  2  0
 19 20  1  0
 20  6  1  0
 20 12  2  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
 16 36  1  0
 16 37  1  0
 19 38  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       8.788   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.454   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.121   6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.454   4.620   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       6.121   3.850   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.454   0.000   0.000  0.00  0.00           C+0
HETATM    9  S   UNK     0       6.121  -0.770   0.000  0.00  0.00           S+0
HETATM   10  O   UNK     0       7.111  -1.950   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       5.131  -1.950   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.322   2.016   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.417   0.770   0.000  0.00  0.00           C+0
HETATM   16  S   UNK     0       3.322  -0.476   0.000  0.00  0.00           S+0
HETATM   17  S   UNK     0       0.877   0.770   0.000  0.00  0.00           S+0
HETATM   18  O   UNK     0      -0.663   0.770   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       0.877   2.310   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0       0.877  -0.770   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   13                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   12                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    9   13   16                                                  
CONECT   13   12    6   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15   12                                                       
CONECT   17   15   18   19   20                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   17                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   42    0
END

COMPND    HMDB0258265
HETATM    1  C1  UNL     1      -2.196   1.763   1.334  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.799   0.862   0.280  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.378   1.716  -0.815  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.715  -0.065  -0.250  1.00  0.00           C  
HETATM    5  N1  UNL     1      -1.210  -0.840   0.813  1.00  0.00           N  
HETATM    6  C5  UNL     1      -0.137  -1.760   0.493  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.412  -2.822  -0.431  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.130  -2.724  -1.879  1.00  0.00           C  
HETATM    9  S1  UNL     1       1.642  -2.540  -2.012  1.00  0.00           S  
HETATM   10  O1  UNL     1       2.074  -2.165  -3.375  1.00  0.00           O  
HETATM   11  O2  UNL     1       2.319  -3.758  -1.466  1.00  0.00           O  
HETATM   12  C8  UNL     1       1.949  -1.245  -0.835  1.00  0.00           C  
HETATM   13  S2  UNL     1       3.221  -0.095  -0.707  1.00  0.00           S  
HETATM   14  C9  UNL     1       2.675   0.698   0.687  1.00  0.00           C  
HETATM   15  S3  UNL     1       3.482   2.067   1.479  1.00  0.00           S  
HETATM   16  N2  UNL     1       3.615   3.410   0.434  1.00  0.00           N  
HETATM   17  O3  UNL     1       4.898   1.579   1.754  1.00  0.00           O  
HETATM   18  O4  UNL     1       2.844   2.376   2.781  1.00  0.00           O  
HETATM   19  C10 UNL     1       1.538   0.071   1.023  1.00  0.00           C  
HETATM   20  C11 UNL     1       1.139  -0.966   0.222  1.00  0.00           C  
HETATM   21  H1  UNL     1      -2.641   1.552   2.350  1.00  0.00           H  
HETATM   22  H2  UNL     1      -2.465   2.829   1.116  1.00  0.00           H  
HETATM   23  H3  UNL     1      -1.108   1.636   1.353  1.00  0.00           H  
HETATM   24  H4  UNL     1      -3.622   0.303   0.755  1.00  0.00           H  
HETATM   25  H5  UNL     1      -4.435   1.926  -0.560  1.00  0.00           H  
HETATM   26  H6  UNL     1      -2.830   2.678  -0.913  1.00  0.00           H  
HETATM   27  H7  UNL     1      -3.390   1.149  -1.785  1.00  0.00           H  
HETATM   28  H8  UNL     1      -0.911   0.607  -0.623  1.00  0.00           H  
HETATM   29  H9  UNL     1      -2.069  -0.644  -1.122  1.00  0.00           H  
HETATM   30  H10 UNL     1      -1.013  -0.351   1.704  1.00  0.00           H  
HETATM   31  H11 UNL     1       0.061  -2.246   1.507  1.00  0.00           H  
HETATM   32  H12 UNL     1      -1.522  -3.055  -0.364  1.00  0.00           H  
HETATM   33  H13 UNL     1       0.030  -3.822  -0.110  1.00  0.00           H  
HETATM   34  H14 UNL     1      -0.348  -3.739  -2.326  1.00  0.00           H  
HETATM   35  H15 UNL     1      -0.673  -2.012  -2.477  1.00  0.00           H  
HETATM   36  H16 UNL     1       2.877   4.134   0.595  1.00  0.00           H  
HETATM   37  H17 UNL     1       3.674   3.088  -0.552  1.00  0.00           H  
HETATM   38  H18 UNL     1       0.966   0.406   1.927  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3    4   24
CONECT    3   25   26   27
CONECT    4    5   28   29
CONECT    5    6   30
CONECT    6    7   20   31
CONECT    7    8   32   33
CONECT    8    9   34   35
CONECT    9   10   10   11   11
CONECT    9   12
CONECT   12   13   20   20
CONECT   13   14
CONECT   14   15   19   19
CONECT   15   16   17   17   18
CONECT   15   18
CONECT   16   36   37
CONECT   19   20   38
END

HMDB0254778
     RDKit          3D
5,6-Dihydro-4-(2-methylpropyl)amino-4H-thieno(2,3-b)thiopyran-2-sulfonamide-7...
 38 39  0  0  0  0  0  0  0  0999 V2000
    4.1927   -1.6030   -1.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0729   -1.3706   -0.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7206   -0.6432    1.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0443   -0.5052   -0.7596 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9199   -0.2082    0.0460 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0680    0.5935   -0.5921 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3538    1.9297   -0.8919 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1715    3.0395    0.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5915    3.2390    0.2731 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.9587    4.0393    1.4794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1776    3.8179   -0.9782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1413    1.5696    0.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5828    0.9458    1.0644 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2727   -0.7065    0.8385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3068   -2.0867    1.2168 S   0  0  0  0  0  6  0  0  0  0  0  0
   -5.7634   -1.9591    0.2626 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5965   -3.3640    0.9109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7211   -2.0102    2.6647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0431   -0.7346    0.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4360    0.4700    0.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2253   -2.6820   -1.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9979   -1.0706   -2.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1749   -1.2867   -0.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6592   -2.3283    0.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9774   -0.2367    1.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4244    0.1171    0.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3326   -1.4056    1.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6660   -1.1273   -1.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4969    0.3773   -1.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0836    0.0015    1.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2655    0.1106   -1.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4240    1.9631   -1.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1564    2.3302   -1.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5279    3.9722   -0.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6956    2.9235    1.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4960   -1.4486   -0.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0008   -2.9329   -0.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5835   -1.7299    0.0149 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  1  0
  8  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 15 18  2  0
 14 19  2  0
 19 20  1  0
 20  6  1  0
 20 12  2  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
 16 36  1  0
 16 37  1  0
 19 38  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
5,6-Dihydro-4-(2-methylpropyl)amino-4H-thieno(2,3-b)thiopyran-2-sulphonamide-7,7-dioxide	Generator
4-[(2-Methylpropyl)amino]-1,1-dioxo-2H,3H,4H-1-thieno[2,3-b]thiopyran-6-sulphonamide	HMDB
(+-)-Isomer OF sezolamide	HMDB
(R)-Isomer OF sezolamide	HMDB
(S)-Isomer OF sezolamide	HMDB
Sezolamide	HMDB
Sezolamide hydrochloride	HMDB
Sezolamide monohydrochloride	HMDB
Sezolamide monohydrochloride(+)-(S)-isomer	HMDB

Chemical Formula

C₁₁H₁₈N₂O₄S₃

Average Molecular Weight

338.46

Monoisotopic Molecular Weight

338.04287059

IUPAC Name

4-[(2-methylpropyl)amino]-1,1-dioxo-2H,3H,4H-1lambda6-thieno[2,3-b]thiopyran-6-sulfonamide

Traditional Name

4-[(2-methylpropyl)amino]-1,1-dioxo-2H,3H,4H-1lambda6-thieno[2,3-b]thiopyran-6-sulfonamide

CAS Registry Number

Not Available

SMILES

CC(C)CNC1CCS(=O)(=O)C2=C1C=C(S2)S(N)(=O)=O

InChI Identifier

InChI=1S/C11H18N2O4S3/c1-7(2)6-13-9-3-4-19(14,15)11-8(9)5-10(18-11)20(12,16)17/h5,7,9,13H,3-4,6H2,1-2H3,(H2,12,16,17)

InChI Key

JFLUCCKXAYBETQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2,3,5-trisubstituted thiophenes. These are organic compounds containing a thiophene that is trisubstituted at the C-2, C3- and C5-positions.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Thiophenes

Sub Class

2,3,5-trisubstituted thiophenes

Direct Parent

2,3,5-trisubstituted thiophenes

Alternative Parents

Substituents

2,3,5-trisubstituted thiophene
Aralkylamine
Thiopyran
Organosulfonic acid amide
Heteroaromatic compound
Aminosulfonyl compound
Sulfonyl
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Sulfone
Secondary amine
Secondary aliphatic amine
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organonitrogen compound
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 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	-0.35	ALOGPS
logP	0.17	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	8.19	ChemAxon
pKa (Strongest Basic)	7.13	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	106.33 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	77.12 m³·mol⁻¹	ChemAxon
Polarizability	33.23 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]+	173.278	30932474
DeepCCS	[M-H]-	170.92	30932474
DeepCCS	[M-2H]-	203.807	30932474
DeepCCS	[M+Na]+	179.372	30932474
AllCCS	[M+H]+	171.0	32859911
AllCCS	[M+H-H2O]+	168.1	32859911
AllCCS	[M+NH4]+	173.7	32859911
AllCCS	[M+Na]+	174.4	32859911
AllCCS	[M-H]-	169.2	32859911
AllCCS	[M+Na-2H]-	169.5	32859911
AllCCS	[M+HCOO]-	170.0	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5,6-Dihydro-4-(2-methylpropyl)amino-4H-thieno(2,3-b)thiopyran-2-sulfonamide-7,7-dioxide,1TMS,isomer #1	CC(C)CNC1CCS(=O)(=O)C2=C1C=C(S(=O)(=O)N[Si](C)(C)C)S2	2976.8	Semi standard non polar	33892256
5,6-Dihydro-4-(2-methylpropyl)amino-4H-thieno(2,3-b)thiopyran-2-sulfonamide-7,7-dioxide,1TMS,isomer #1	CC(C)CNC1CCS(=O)(=O)C2=C1C=C(S(=O)(=O)N[Si](C)(C)C)S2	2868.3	Standard non polar	33892256
5,6-Dihydro-4-(2-methylpropyl)amino-4H-thieno(2,3-b)thiopyran-2-sulfonamide-7,7-dioxide,1TMS,isomer #1	CC(C)CNC1CCS(=O)(=O)C2=C1C=C(S(=O)(=O)N[Si](C)(C)C)S2	3868.5	Standard polar	33892256
5,6-Dihydro-4-(2-methylpropyl)amino-4H-thieno(2,3-b)thiopyran-2-sulfonamide-7,7-dioxide,1TMS,isomer #2	CC(C)CN(C1CCS(=O)(=O)C2=C1C=C(S(N)(=O)=O)S2)[Si](C)(C)C	2962.5	Semi standard non polar	33892256
5,6-Dihydro-4-(2-methylpropyl)amino-4H-thieno(2,3-b)thiopyran-2-sulfonamide-7,7-dioxide,1TMS,isomer #2	CC(C)CN(C1CCS(=O)(=O)C2=C1C=C(S(N)(=O)=O)S2)[Si](C)(C)C	2906.1	Standard non polar	33892256
5,6-Dihydro-4-(2-methylpropyl)amino-4H-thieno(2,3-b)thiopyran-2-sulfonamide-7,7-dioxide,1TMS,isomer #2	CC(C)CN(C1CCS(=O)(=O)C2=C1C=C(S(N)(=O)=O)S2)[Si](C)(C)C	4642.1	Standard polar	33892256
5,6-Dihydro-4-(2-methylpropyl)amino-4H-thieno(2,3-b)thiopyran-2-sulfonamide-7,7-dioxide,2TMS,isomer #1	CC(C)CN(C1CCS(=O)(=O)C2=C1C=C(S(=O)(=O)N[Si](C)(C)C)S2)[Si](C)(C)C	2955.0	Semi standard non polar	33892256
5,6-Dihydro-4-(2-methylpropyl)amino-4H-thieno(2,3-b)thiopyran-2-sulfonamide-7,7-dioxide,2TMS,isomer #1	CC(C)CN(C1CCS(=O)(=O)C2=C1C=C(S(=O)(=O)N[Si](C)(C)C)S2)[Si](C)(C)C	3080.7	Standard non polar	33892256
5,6-Dihydro-4-(2-methylpropyl)amino-4H-thieno(2,3-b)thiopyran-2-sulfonamide-7,7-dioxide,2TMS,isomer #1	CC(C)CN(C1CCS(=O)(=O)C2=C1C=C(S(=O)(=O)N[Si](C)(C)C)S2)[Si](C)(C)C	3742.8	Standard polar	33892256
5,6-Dihydro-4-(2-methylpropyl)amino-4H-thieno(2,3-b)thiopyran-2-sulfonamide-7,7-dioxide,2TMS,isomer #2	CC(C)CNC1CCS(=O)(=O)C2=C1C=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)S2	2953.6	Semi standard non polar	33892256
5,6-Dihydro-4-(2-methylpropyl)amino-4H-thieno(2,3-b)thiopyran-2-sulfonamide-7,7-dioxide,2TMS,isomer #2	CC(C)CNC1CCS(=O)(=O)C2=C1C=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)S2	3081.4	Standard non polar	33892256
5,6-Dihydro-4-(2-methylpropyl)amino-4H-thieno(2,3-b)thiopyran-2-sulfonamide-7,7-dioxide,2TMS,isomer #2	CC(C)CNC1CCS(=O)(=O)C2=C1C=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)S2	3760.5	Standard polar	33892256
5,6-Dihydro-4-(2-methylpropyl)amino-4H-thieno(2,3-b)thiopyran-2-sulfonamide-7,7-dioxide,3TMS,isomer #1	CC(C)CN(C1CCS(=O)(=O)C2=C1C=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)S2)[Si](C)(C)C	2965.8	Semi standard non polar	33892256
5,6-Dihydro-4-(2-methylpropyl)amino-4H-thieno(2,3-b)thiopyran-2-sulfonamide-7,7-dioxide,3TMS,isomer #1	CC(C)CN(C1CCS(=O)(=O)C2=C1C=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)S2)[Si](C)(C)C	3293.1	Standard non polar	33892256
5,6-Dihydro-4-(2-methylpropyl)amino-4H-thieno(2,3-b)thiopyran-2-sulfonamide-7,7-dioxide,3TMS,isomer #1	CC(C)CN(C1CCS(=O)(=O)C2=C1C=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)S2)[Si](C)(C)C	3627.6	Standard polar	33892256
5,6-Dihydro-4-(2-methylpropyl)amino-4H-thieno(2,3-b)thiopyran-2-sulfonamide-7,7-dioxide,1TBDMS,isomer #1	CC(C)CNC1CCS(=O)(=O)C2=C1C=C(S(=O)(=O)N[Si](C)(C)C(C)(C)C)S2	3209.7	Semi standard non polar	33892256
5,6-Dihydro-4-(2-methylpropyl)amino-4H-thieno(2,3-b)thiopyran-2-sulfonamide-7,7-dioxide,1TBDMS,isomer #1	CC(C)CNC1CCS(=O)(=O)C2=C1C=C(S(=O)(=O)N[Si](C)(C)C(C)(C)C)S2	3140.1	Standard non polar	33892256
5,6-Dihydro-4-(2-methylpropyl)amino-4H-thieno(2,3-b)thiopyran-2-sulfonamide-7,7-dioxide,1TBDMS,isomer #1	CC(C)CNC1CCS(=O)(=O)C2=C1C=C(S(=O)(=O)N[Si](C)(C)C(C)(C)C)S2	3909.7	Standard polar	33892256
5,6-Dihydro-4-(2-methylpropyl)amino-4H-thieno(2,3-b)thiopyran-2-sulfonamide-7,7-dioxide,1TBDMS,isomer #2	CC(C)CN(C1CCS(=O)(=O)C2=C1C=C(S(N)(=O)=O)S2)[Si](C)(C)C(C)(C)C	3232.2	Semi standard non polar	33892256
5,6-Dihydro-4-(2-methylpropyl)amino-4H-thieno(2,3-b)thiopyran-2-sulfonamide-7,7-dioxide,1TBDMS,isomer #2	CC(C)CN(C1CCS(=O)(=O)C2=C1C=C(S(N)(=O)=O)S2)[Si](C)(C)C(C)(C)C	3134.0	Standard non polar	33892256
5,6-Dihydro-4-(2-methylpropyl)amino-4H-thieno(2,3-b)thiopyran-2-sulfonamide-7,7-dioxide,1TBDMS,isomer #2	CC(C)CN(C1CCS(=O)(=O)C2=C1C=C(S(N)(=O)=O)S2)[Si](C)(C)C(C)(C)C	4700.8	Standard polar	33892256
5,6-Dihydro-4-(2-methylpropyl)amino-4H-thieno(2,3-b)thiopyran-2-sulfonamide-7,7-dioxide,2TBDMS,isomer #1	CC(C)CN(C1CCS(=O)(=O)C2=C1C=C(S(=O)(=O)N[Si](C)(C)C(C)(C)C)S2)[Si](C)(C)C(C)(C)C	3426.8	Semi standard non polar	33892256
5,6-Dihydro-4-(2-methylpropyl)amino-4H-thieno(2,3-b)thiopyran-2-sulfonamide-7,7-dioxide,2TBDMS,isomer #1	CC(C)CN(C1CCS(=O)(=O)C2=C1C=C(S(=O)(=O)N[Si](C)(C)C(C)(C)C)S2)[Si](C)(C)C(C)(C)C	3575.7	Standard non polar	33892256
5,6-Dihydro-4-(2-methylpropyl)amino-4H-thieno(2,3-b)thiopyran-2-sulfonamide-7,7-dioxide,2TBDMS,isomer #1	CC(C)CN(C1CCS(=O)(=O)C2=C1C=C(S(=O)(=O)N[Si](C)(C)C(C)(C)C)S2)[Si](C)(C)C(C)(C)C	3793.9	Standard polar	33892256
5,6-Dihydro-4-(2-methylpropyl)amino-4H-thieno(2,3-b)thiopyran-2-sulfonamide-7,7-dioxide,2TBDMS,isomer #2	CC(C)CNC1CCS(=O)(=O)C2=C1C=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)S2	3440.2	Semi standard non polar	33892256
5,6-Dihydro-4-(2-methylpropyl)amino-4H-thieno(2,3-b)thiopyran-2-sulfonamide-7,7-dioxide,2TBDMS,isomer #2	CC(C)CNC1CCS(=O)(=O)C2=C1C=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)S2	3576.1	Standard non polar	33892256
5,6-Dihydro-4-(2-methylpropyl)amino-4H-thieno(2,3-b)thiopyran-2-sulfonamide-7,7-dioxide,2TBDMS,isomer #2	CC(C)CNC1CCS(=O)(=O)C2=C1C=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)S2	3795.5	Standard polar	33892256
5,6-Dihydro-4-(2-methylpropyl)amino-4H-thieno(2,3-b)thiopyran-2-sulfonamide-7,7-dioxide,3TBDMS,isomer #1	CC(C)CN(C1CCS(=O)(=O)C2=C1C=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)S2)[Si](C)(C)C(C)(C)C	3643.1	Semi standard non polar	33892256
5,6-Dihydro-4-(2-methylpropyl)amino-4H-thieno(2,3-b)thiopyran-2-sulfonamide-7,7-dioxide,3TBDMS,isomer #1	CC(C)CN(C1CCS(=O)(=O)C2=C1C=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)S2)[Si](C)(C)C(C)(C)C	4011.8	Standard non polar	33892256
5,6-Dihydro-4-(2-methylpropyl)amino-4H-thieno(2,3-b)thiopyran-2-sulfonamide-7,7-dioxide,3TBDMS,isomer #1	CC(C)CN(C1CCS(=O)(=O)C2=C1C=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)S2)[Si](C)(C)C(C)(C)C	3718.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 5,6-Dihydro-4-(2-methylpropyl)amino-4H-thieno(2,3-b)thiopyran-2-sulfonamide-7,7-dioxide GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-1091000000-c9c097b3b5994460e272	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,6-Dihydro-4-(2-methylpropyl)amino-4H-thieno(2,3-b)thiopyran-2-sulfonamide-7,7-dioxide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,6-Dihydro-4-(2-methylpropyl)amino-4H-thieno(2,3-b)thiopyran-2-sulfonamide-7,7-dioxide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	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

108946

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

122147

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 5,6-Dihydro-4-(2-methylpropyl)amino-4H-thieno(2,3-b)thiopyran-2-sulfonamide-7,7-dioxide (HMDB0254778)

MOL for HMDB0254778 (5,6-Dihydro-4-(2-methylpropyl)amino-4H-thieno(2,3-b)thiopyran-2-sulfonamide-7,7-dioxide)

3D MOL for HMDB0254778 (5,6-Dihydro-4-(2-methylpropyl)amino-4H-thieno(2,3-b)thiopyran-2-sulfonamide-7,7-dioxide)

3D SDF for HMDB0254778 (5,6-Dihydro-4-(2-methylpropyl)amino-4H-thieno(2,3-b)thiopyran-2-sulfonamide-7,7-dioxide)

3D-SDF for HMDB0254778 (5,6-Dihydro-4-(2-methylpropyl)amino-4H-thieno(2,3-b)thiopyran-2-sulfonamide-7,7-dioxide)

PDB for HMDB0254778 (5,6-Dihydro-4-(2-methylpropyl)amino-4H-thieno(2,3-b)thiopyran-2-sulfonamide-7,7-dioxide)

3D PDB for HMDB0254778 (5,6-Dihydro-4-(2-methylpropyl)amino-4H-thieno(2,3-b)thiopyran-2-sulfonamide-7,7-dioxide)

SMILES for HMDB0254778 (5,6-Dihydro-4-(2-methylpropyl)amino-4H-thieno(2,3-b)thiopyran-2-sulfonamide-7,7-dioxide)

INCHI for HMDB0254778 (5,6-Dihydro-4-(2-methylpropyl)amino-4H-thieno(2,3-b)thiopyran-2-sulfonamide-7,7-dioxide)

Structure for HMDB0254778 (5,6-Dihydro-4-(2-methylpropyl)amino-4H-thieno(2,3-b)thiopyran-2-sulfonamide-7,7-dioxide)

3D Structure for HMDB0254778 (5,6-Dihydro-4-(2-methylpropyl)amino-4H-thieno(2,3-b)thiopyran-2-sulfonamide-7,7-dioxide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

NMR Spectra