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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:33:43 UTC

Update Date

2021-09-26 22:52:06 UTC

HMDB ID

HMDB0244400

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3-Cyclohexyl-1-propylsulfonic acid

Description

3-(cyclohexylamino)propanesulfonic acid belongs to the class of organic compounds known as cyclohexylamines. These are organic compounds containing a cyclohexylamine moiety, which consist of a cyclohexane ring attached to an amine group. Based on a literature review a significant number of articles have been published on 3-(cyclohexylamino)propanesulfonic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-cyclohexyl-1-propylsulfonic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-Cyclohexyl-1-propylsulfonic acid 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

HMDB0244400
     RDKit          3D
3-Cyclohexyl-1-propylsulfonic acid
 33 33  0  0  0  0  0  0  0  0999 V2000
   -5.0257   -0.6789   -0.4261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7026    0.6494    0.2085 S   0  0  0  0  0  6  0  0  0  0  0  0
   -5.7664    1.1091    1.1334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4862    1.7884   -0.9875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1604    0.3989    1.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1164   -0.0906    0.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8027   -0.3092    0.8223 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1820   -0.7749   -0.1046 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4735   -1.0367    0.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0330    0.2518    0.9920 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2109    1.2013   -0.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3611    0.5810   -1.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7690   -0.6590   -1.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3728   -1.6364   -0.5782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1193    2.6098   -0.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3542   -0.3737    1.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8732    1.3766    1.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5029   -1.0206   -0.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0179    0.6950   -0.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4698    0.6794    1.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9220   -0.9618    1.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2056   -1.5901   -0.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4195   -1.7565    1.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0852    0.0419    1.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.6835    1.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3036    1.1074   -0.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4220    2.2237    0.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7995    1.2755   -1.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1031    0.1973   -0.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8656   -0.3186   -2.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5042   -1.1493   -2.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8365   -2.5033   -1.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3171   -2.0102   -0.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
  4 15  1  0
  5 16  1  0
  5 17  1  0
  6 18  1  0
  6 19  1  0
  7 20  1  0
  7 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
 10 25  1  0
 11 26  1  0
 11 27  1  0
 12 28  1  0
 12 29  1  0
 13 30  1  0
 13 31  1  0
 14 32  1  0
 14 33  1  0
M  END


  Mrv0541 02231216032D          

 14 14  0  0  0  0            999 V2000
   -2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -3.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309   -2.1730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    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   -4.5375    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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  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  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244400

> <DATABASE_NAME>
hmdb

> <SMILES>
OS(=O)(=O)CCCNC1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C9H19NO3S/c11-14(12,13)8-4-7-10-9-5-2-1-3-6-9/h9-10H,1-8H2,(H,11,12,13)

> <INCHI_KEY>
PJWWRFATQTVXHA-UHFFFAOYSA-N

> <FORMULA>
C9H19NO3S

> <MOLECULAR_WEIGHT>
221.317

> <EXACT_MASS>
221.108564169

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
24.012273208073772

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(cyclohexylamino)propane-1-sulfonic acid

> <ALOGPS_LOGP>
-0.84

> <JCHEM_LOGP>
-0.5317804837349662

> <ALOGPS_LOGS>
-2.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.5311545586020925

> <JCHEM_PKA_STRONGEST_BASIC>
10.453650237823716

> <JCHEM_POLAR_SURFACE_AREA>
66.39999999999999

> <JCHEM_REFRACTIVITY>
55.2593

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.51e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
caps (buffer)

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0244400
     RDKit          3D
3-Cyclohexyl-1-propylsulfonic acid
 33 33  0  0  0  0  0  0  0  0999 V2000
   -5.0257   -0.6789   -0.4261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7026    0.6494    0.2085 S   0  0  0  0  0  6  0  0  0  0  0  0
   -5.7664    1.1091    1.1334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4862    1.7884   -0.9875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1604    0.3989    1.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1164   -0.0906    0.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8027   -0.3092    0.8223 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1820   -0.7749   -0.1046 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4735   -1.0367    0.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0330    0.2518    0.9920 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2109    1.2013   -0.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3611    0.5810   -1.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7690   -0.6590   -1.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3728   -1.6364   -0.5782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1193    2.6098   -0.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3542   -0.3737    1.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8732    1.3766    1.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5029   -1.0206   -0.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0179    0.6950   -0.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4698    0.6794    1.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9220   -0.9618    1.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2056   -1.5901   -0.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4195   -1.7565    1.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0852    0.0419    1.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.6835    1.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3036    1.1074   -0.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4220    2.2237    0.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7995    1.2755   -1.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1031    0.1973   -0.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8656   -0.3186   -2.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5042   -1.1493   -2.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8365   -2.5033   -1.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3171   -2.0102   -0.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
  4 15  1  0
  5 16  1  0
  5 17  1  0
  6 18  1  0
  6 19  1  0
  7 20  1  0
  7 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
 10 25  1  0
 11 26  1  0
 11 27  1  0
 12 28  1  0
 12 29  1  0
 13 30  1  0
 13 31  1  0
 14 32  1  0
 14 33  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      -5.335  -4.620   0.000  0.00  0.00           O+0
HETATM    2  S   UNK     0      -4.001  -5.390   0.000  0.00  0.00           S+0
HETATM    3  O   UNK     0      -4.771  -6.724   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -3.231  -4.056   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.667  -6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -6.160   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       1.334  -5.390   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       2.667  -6.160   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335  -6.160   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -8.470   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    9                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

COMPND    HMDB0244400
HETATM    1  O1  UNL     1      -5.026  -0.679  -0.426  1.00  0.00           O  
HETATM    2  S1  UNL     1      -4.703   0.649   0.208  1.00  0.00           S  
HETATM    3  O2  UNL     1      -5.766   1.109   1.133  1.00  0.00           O  
HETATM    4  O3  UNL     1      -4.486   1.788  -0.987  1.00  0.00           O  
HETATM    5  C1  UNL     1      -3.160   0.399   1.090  1.00  0.00           C  
HETATM    6  C2  UNL     1      -2.116  -0.091   0.091  1.00  0.00           C  
HETATM    7  C3  UNL     1      -0.803  -0.309   0.822  1.00  0.00           C  
HETATM    8  N1  UNL     1       0.182  -0.775  -0.105  1.00  0.00           N  
HETATM    9  C4  UNL     1       1.474  -1.037   0.455  1.00  0.00           C  
HETATM   10  C5  UNL     1       2.033   0.252   0.992  1.00  0.00           C  
HETATM   11  C6  UNL     1       2.211   1.201  -0.199  1.00  0.00           C  
HETATM   12  C7  UNL     1       3.361   0.581  -1.005  1.00  0.00           C  
HETATM   13  C8  UNL     1       2.769  -0.659  -1.659  1.00  0.00           C  
HETATM   14  C9  UNL     1       2.373  -1.636  -0.578  1.00  0.00           C  
HETATM   15  H1  UNL     1      -4.119   2.610  -0.557  1.00  0.00           H  
HETATM   16  H2  UNL     1      -3.354  -0.374   1.872  1.00  0.00           H  
HETATM   17  H3  UNL     1      -2.873   1.377   1.530  1.00  0.00           H  
HETATM   18  H4  UNL     1      -2.503  -1.021  -0.362  1.00  0.00           H  
HETATM   19  H5  UNL     1      -2.018   0.695  -0.680  1.00  0.00           H  
HETATM   20  H6  UNL     1      -0.470   0.679   1.228  1.00  0.00           H  
HETATM   21  H7  UNL     1      -0.922  -0.962   1.699  1.00  0.00           H  
HETATM   22  H8  UNL     1      -0.206  -1.590  -0.630  1.00  0.00           H  
HETATM   23  H9  UNL     1       1.420  -1.756   1.308  1.00  0.00           H  
HETATM   24  H10 UNL     1       3.085   0.042   1.337  1.00  0.00           H  
HETATM   25  H11 UNL     1       1.467   0.683   1.809  1.00  0.00           H  
HETATM   26  H12 UNL     1       1.304   1.107  -0.853  1.00  0.00           H  
HETATM   27  H13 UNL     1       2.422   2.224   0.107  1.00  0.00           H  
HETATM   28  H14 UNL     1       3.799   1.276  -1.728  1.00  0.00           H  
HETATM   29  H15 UNL     1       4.103   0.197  -0.251  1.00  0.00           H  
HETATM   30  H16 UNL     1       1.866  -0.319  -2.216  1.00  0.00           H  
HETATM   31  H17 UNL     1       3.504  -1.149  -2.326  1.00  0.00           H  
HETATM   32  H18 UNL     1       1.837  -2.503  -1.057  1.00  0.00           H  
HETATM   33  H19 UNL     1       3.317  -2.010  -0.094  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    3    4    5
CONECT    4   15
CONECT    5    6   16   17
CONECT    6    7   18   19
CONECT    7    8   20   21
CONECT    8    9   22
CONECT    9   10   14   23
CONECT   10   11   24   25
CONECT   11   12   26   27
CONECT   12   13   28   29
CONECT   13   14   30   31
CONECT   14   32   33
END

HMDB0244400
     RDKit          3D
3-Cyclohexyl-1-propylsulfonic acid
 33 33  0  0  0  0  0  0  0  0999 V2000
   -5.0257   -0.6789   -0.4261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7026    0.6494    0.2085 S   0  0  0  0  0  6  0  0  0  0  0  0
   -5.7664    1.1091    1.1334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4862    1.7884   -0.9875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1604    0.3989    1.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1164   -0.0906    0.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8027   -0.3092    0.8223 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1820   -0.7749   -0.1046 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4735   -1.0367    0.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0330    0.2518    0.9920 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2109    1.2013   -0.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3611    0.5810   -1.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7690   -0.6590   -1.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3728   -1.6364   -0.5782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1193    2.6098   -0.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3542   -0.3737    1.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8732    1.3766    1.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5029   -1.0206   -0.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0179    0.6950   -0.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4698    0.6794    1.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9220   -0.9618    1.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2056   -1.5901   -0.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4195   -1.7565    1.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0852    0.0419    1.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.6835    1.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3036    1.1074   -0.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4220    2.2237    0.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7995    1.2755   -1.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1031    0.1973   -0.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8656   -0.3186   -2.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5042   -1.1493   -2.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8365   -2.5033   -1.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3171   -2.0102   -0.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
  4 15  1  0
  5 16  1  0
  5 17  1  0
  6 18  1  0
  6 19  1  0
  7 20  1  0
  7 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
 10 25  1  0
 11 26  1  0
 11 27  1  0
 12 28  1  0
 12 29  1  0
 13 30  1  0
 13 31  1  0
 14 32  1  0
 14 33  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3-(Cyclohexylamino)propanesulfonate	Generator
3-(Cyclohexylamino)propanesulphonate	Generator
3-(Cyclohexylamino)propanesulphonic acid	Generator
CAPS acid	MeSH
3-(cyclohexylamino)-1-Propanesulfonic acid	MeSH
3-Cyclohexyl-1-propylsulfonate	Generator
3-Cyclohexyl-1-propylsulphonate	Generator
3-Cyclohexyl-1-propylsulphonic acid	Generator
3-(Cyclohexylamino)propane-1-sulfonate	Generator
3-(Cyclohexylamino)propane-1-sulphonate	Generator
3-(Cyclohexylamino)propane-1-sulphonic acid	Generator

Chemical Formula

C₉H₁₉NO₃S

Average Molecular Weight

221.317

Monoisotopic Molecular Weight

221.108564169

IUPAC Name

3-(cyclohexylamino)propane-1-sulfonic acid

Traditional Name

caps (buffer)

CAS Registry Number

Not Available

SMILES

OS(=O)(=O)CCCNC1CCCCC1

InChI Identifier

InChI=1S/C9H19NO3S/c11-14(12,13)8-4-7-10-9-5-2-1-3-6-9/h9-10H,1-8H2,(H,11,12,13)

InChI Key

PJWWRFATQTVXHA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclohexylamines. These are organic compounds containing a cyclohexylamine moiety, which consist of a cyclohexane ring attached to an amine group.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Cyclohexylamines

Direct Parent

Cyclohexylamines

Alternative Parents

Substituents

Cyclohexylamine
Alkanesulfonic acid
Sulfonyl
Organosulfonic acid
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Secondary amine
Secondary aliphatic amine
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Amine
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

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	-0.84	ALOGPS
logP	-0.53	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	-0.53	ChemAxon
pKa (Strongest Basic)	10.45	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.4 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	55.26 m³·mol⁻¹	ChemAxon
Polarizability	24.01 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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]+	149.714	30932474
DeepCCS	[M-H]-	147.167	30932474
DeepCCS	[M-2H]-	182.382	30932474
DeepCCS	[M+Na]+	156.982	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Cyclohexyl-1-propylsulfonic acid	OS(=O)(=O)CCCNC1CCCCC1	3235.9	Standard polar	33892256
3-Cyclohexyl-1-propylsulfonic acid	OS(=O)(=O)CCCNC1CCCCC1	1644.7	Standard non polar	33892256
3-Cyclohexyl-1-propylsulfonic acid	OS(=O)(=O)CCCNC1CCCCC1	1874.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-Cyclohexyl-1-propylsulfonic acid,1TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)CCCNC1CCCCC1	2006.7	Semi standard non polar	33892256
3-Cyclohexyl-1-propylsulfonic acid,1TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)CCCNC1CCCCC1	1929.8	Standard non polar	33892256
3-Cyclohexyl-1-propylsulfonic acid,1TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)CCCNC1CCCCC1	2653.5	Standard polar	33892256
3-Cyclohexyl-1-propylsulfonic acid,1TMS,isomer #2	C[Si](C)(C)N(CCCS(=O)(=O)O)C1CCCCC1	2058.8	Semi standard non polar	33892256
3-Cyclohexyl-1-propylsulfonic acid,1TMS,isomer #2	C[Si](C)(C)N(CCCS(=O)(=O)O)C1CCCCC1	1951.5	Standard non polar	33892256
3-Cyclohexyl-1-propylsulfonic acid,1TMS,isomer #2	C[Si](C)(C)N(CCCS(=O)(=O)O)C1CCCCC1	3005.9	Standard polar	33892256
3-Cyclohexyl-1-propylsulfonic acid,2TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)CCCN(C1CCCCC1)[Si](C)(C)C	2025.5	Semi standard non polar	33892256
3-Cyclohexyl-1-propylsulfonic acid,2TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)CCCN(C1CCCCC1)[Si](C)(C)C	2114.7	Standard non polar	33892256
3-Cyclohexyl-1-propylsulfonic acid,2TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)CCCN(C1CCCCC1)[Si](C)(C)C	2655.5	Standard polar	33892256
3-Cyclohexyl-1-propylsulfonic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)CCCNC1CCCCC1	2246.4	Semi standard non polar	33892256
3-Cyclohexyl-1-propylsulfonic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)CCCNC1CCCCC1	2193.5	Standard non polar	33892256
3-Cyclohexyl-1-propylsulfonic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)CCCNC1CCCCC1	2790.9	Standard polar	33892256
3-Cyclohexyl-1-propylsulfonic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CCCS(=O)(=O)O)C1CCCCC1	2269.7	Semi standard non polar	33892256
3-Cyclohexyl-1-propylsulfonic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CCCS(=O)(=O)O)C1CCCCC1	2228.1	Standard non polar	33892256
3-Cyclohexyl-1-propylsulfonic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CCCS(=O)(=O)O)C1CCCCC1	3155.8	Standard polar	33892256
3-Cyclohexyl-1-propylsulfonic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)CCCN(C1CCCCC1)[Si](C)(C)C(C)(C)C	2509.9	Semi standard non polar	33892256
3-Cyclohexyl-1-propylsulfonic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)CCCN(C1CCCCC1)[Si](C)(C)C(C)(C)C	2654.2	Standard non polar	33892256
3-Cyclohexyl-1-propylsulfonic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)CCCN(C1CCCCC1)[Si](C)(C)C(C)(C)C	2776.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Cyclohexyl-1-propylsulfonic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-9600000000-8d93ffc67e2fe9c40a9e	2017-08-28	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Cyclohexyl-1-propylsulfonic acid 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 - 3-Cyclohexyl-1-propylsulfonic acid 10V, Positive-QTOF	splash10-00di-1290000000-19a665cecd46fd6f015a	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Cyclohexyl-1-propylsulfonic acid 20V, Positive-QTOF	splash10-0006-7920000000-8d21f20fb799dd4e4fb6	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Cyclohexyl-1-propylsulfonic acid 40V, Positive-QTOF	splash10-000x-9100000000-2dbbbba761b2c3a14989	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Cyclohexyl-1-propylsulfonic acid 10V, Negative-QTOF	splash10-00di-5190000000-9601a896138fb89365c8	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Cyclohexyl-1-propylsulfonic acid 20V, Negative-QTOF	splash10-001i-9230000000-a401157efc1a4bb5b9dc	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Cyclohexyl-1-propylsulfonic acid 40V, Negative-QTOF	splash10-001i-9000000000-65dc22dd19ba1484675d	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Cyclohexyl-1-propylsulfonic acid 10V, Positive-QTOF	splash10-00di-4690000000-1df0aaaf20124811b2e5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Cyclohexyl-1-propylsulfonic acid 20V, Positive-QTOF	splash10-0089-9500000000-1d25f21e87cbddc94dfd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Cyclohexyl-1-propylsulfonic acid 40V, Positive-QTOF	splash10-0089-9020000000-bfb4f35dab9b2db3747f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Cyclohexyl-1-propylsulfonic acid 10V, Negative-QTOF	splash10-00di-0090000000-1a185ae5b41ee8a44534	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Cyclohexyl-1-propylsulfonic acid 20V, Negative-QTOF	splash10-00ei-6890000000-5519728c07cf2abb1532	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Cyclohexyl-1-propylsulfonic acid 40V, Negative-QTOF	splash10-0006-9000000000-dd849d7a888321d56485	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	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

DB02219

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

63979

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for 3-Cyclohexyl-1-propylsulfonic acid (HMDB0244400)

MOL for HMDB0244400 (3-Cyclohexyl-1-propylsulfonic acid)

3D MOL for HMDB0244400 (3-Cyclohexyl-1-propylsulfonic acid)

3D SDF for HMDB0244400 (3-Cyclohexyl-1-propylsulfonic acid)

3D-SDF for HMDB0244400 (3-Cyclohexyl-1-propylsulfonic acid)

PDB for HMDB0244400 (3-Cyclohexyl-1-propylsulfonic acid)

3D PDB for HMDB0244400 (3-Cyclohexyl-1-propylsulfonic acid)

SMILES for HMDB0244400 (3-Cyclohexyl-1-propylsulfonic acid)

INCHI for HMDB0244400 (3-Cyclohexyl-1-propylsulfonic acid)

Structure for HMDB0244400 (3-Cyclohexyl-1-propylsulfonic acid)

3D Structure for HMDB0244400 (3-Cyclohexyl-1-propylsulfonic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra