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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:20:51 UTC

Update Date

2021-09-26 22:56:58 UTC

HMDB ID

HMDB0247339

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3-(Cyclohexylamino)-2-hydroxy-1-propanesulfonic acid

Description

73463-39-5, also known as capso compound, 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 very few articles have been published on 73463-39-5. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-(cyclohexylamino)-2-hydroxy-1-propanesulfonic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-(Cyclohexylamino)-2-hydroxy-1-propanesulfonic 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

HMDB0247339
     RDKit          3D
3-(Cyclohexylamino)-2-hydroxy-1-propanesulfonic acid
 34 34  0  0  0  0  0  0  0  0999 V2000
    5.3091    0.1324   -1.3885 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6622    0.6379   -0.1293 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.1240   -0.2526    0.9957 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1858    2.2170    0.1069 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8934    0.6036   -0.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3708   -0.7891   -0.4573 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9063   -1.3038   -1.6585 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8752   -0.8341   -0.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1848   -0.3444    0.5668 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2258   -0.4138    0.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0019   -0.1934    1.6709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4314    0.1575    1.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9136   -0.3336    0.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0757    0.1234   -1.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7532    0.6670   -0.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6728    2.8291   -0.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4867    1.0108    0.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5818    1.2803   -1.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7098   -1.4711    0.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9633   -2.2800   -1.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5796   -1.9177   -0.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5173   -0.3417   -1.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5250    0.5338    0.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5303   -1.4124    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5406    0.6642    2.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8991   -1.0759    2.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0546   -0.3625    2.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6575    1.2378    1.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0772   -1.4320    0.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9358    0.1141   -0.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7962   -0.7837   -1.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5720    0.8361   -1.7734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0247    1.5757    0.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0583    0.9210   -1.3750 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
  6  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 15  1  0
 15 10  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
  6 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  0
 11 26  1  0
 12 27  1  0
 12 28  1  0
 13 29  1  0
 13 30  1  0
 14 31  1  0
 14 32  1  0
 15 33  1  0
 15 34  1  0
M  END


  Mrv1652309112102212D          

 15 15  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   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    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  4  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  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
  9 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247339

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(CNC1CCCCC1)CS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H19NO4S/c11-9(7-15(12,13)14)6-10-8-4-2-1-3-5-8/h8-11H,1-7H2,(H,12,13,14)

> <INCHI_KEY>
INEWUCPYEUEQTN-UHFFFAOYSA-N

> <FORMULA>
C9H19NO4S

> <MOLECULAR_WEIGHT>
237.31

> <EXACT_MASS>
237.10347927

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
24.740719217424356

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(cyclohexylamino)-2-hydroxypropane-1-sulfonic acid

> <ALOGPS_LOGP>
-1.45

> <JCHEM_LOGP>
-1.2220783545734932

> <ALOGPS_LOGS>
-1.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.238110515711941

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.6693309053274561

> <JCHEM_PKA_STRONGEST_BASIC>
9.91132699134608

> <JCHEM_POLAR_SURFACE_AREA>
86.63000000000001

> <JCHEM_REFRACTIVITY>
56.3564

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.51e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(cyclohexylamino)-2-hydroxypropane-1-sulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247339
     RDKit          3D
3-(Cyclohexylamino)-2-hydroxy-1-propanesulfonic acid
 34 34  0  0  0  0  0  0  0  0999 V2000
    5.3091    0.1324   -1.3885 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6622    0.6379   -0.1293 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.1240   -0.2526    0.9957 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1858    2.2170    0.1069 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8934    0.6036   -0.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3708   -0.7891   -0.4573 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9063   -1.3038   -1.6585 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8752   -0.8341   -0.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1848   -0.3444    0.5668 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2258   -0.4138    0.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0019   -0.1934    1.6709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4314    0.1575    1.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9136   -0.3336    0.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0757    0.1234   -1.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7532    0.6670   -0.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6728    2.8291   -0.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4867    1.0108    0.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5818    1.2803   -1.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7098   -1.4711    0.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9633   -2.2800   -1.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5796   -1.9177   -0.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5173   -0.3417   -1.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5250    0.5338    0.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5303   -1.4124    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5406    0.6642    2.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8991   -1.0759    2.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0546   -0.3625    2.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6575    1.2378    1.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0772   -1.4320    0.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9358    0.1141   -0.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7962   -0.7837   -1.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5720    0.8361   -1.7734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0247    1.5757    0.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0583    0.9210   -1.3750 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
  6  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 15  1  0
 15 10  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
  6 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  0
 11 26  1  0
 12 27  1  0
 12 28  1  0
 13 29  1  0
 13 30  1  0
 14 31  1  0
 14 32  1  0
 15 33  1  0
 15 34  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       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+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   6.930   0.000  0.00  0.00           C+0
HETATM   11  S   UNK     0       4.001   8.470   0.000  0.00  0.00           S+0
HETATM   12  O   UNK     0       4.001  10.010   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       5.541   8.470   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       2.461   8.470   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   15                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13   14                                             
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   11                                                            
CONECT   15    9                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

COMPND    HMDB0247339
HETATM    1  O1  UNL     1       5.309   0.132  -1.388  1.00  0.00           O  
HETATM    2  S1  UNL     1       4.662   0.638  -0.129  1.00  0.00           S  
HETATM    3  O2  UNL     1       5.124  -0.253   0.996  1.00  0.00           O  
HETATM    4  O3  UNL     1       5.186   2.217   0.107  1.00  0.00           O  
HETATM    5  C1  UNL     1       2.893   0.604  -0.244  1.00  0.00           C  
HETATM    6  C2  UNL     1       2.371  -0.789  -0.457  1.00  0.00           C  
HETATM    7  O4  UNL     1       2.906  -1.304  -1.658  1.00  0.00           O  
HETATM    8  C3  UNL     1       0.875  -0.834  -0.583  1.00  0.00           C  
HETATM    9  N1  UNL     1       0.185  -0.344   0.567  1.00  0.00           N  
HETATM   10  C4  UNL     1      -1.226  -0.414   0.376  1.00  0.00           C  
HETATM   11  C5  UNL     1      -2.002  -0.193   1.671  1.00  0.00           C  
HETATM   12  C6  UNL     1      -3.431   0.158   1.388  1.00  0.00           C  
HETATM   13  C7  UNL     1      -3.914  -0.334   0.049  1.00  0.00           C  
HETATM   14  C8  UNL     1      -3.076   0.123  -1.098  1.00  0.00           C  
HETATM   15  C9  UNL     1      -1.753   0.667  -0.576  1.00  0.00           C  
HETATM   16  H1  UNL     1       4.673   2.829  -0.472  1.00  0.00           H  
HETATM   17  H2  UNL     1       2.487   1.011   0.701  1.00  0.00           H  
HETATM   18  H3  UNL     1       2.582   1.280  -1.051  1.00  0.00           H  
HETATM   19  H4  UNL     1       2.710  -1.471   0.345  1.00  0.00           H  
HETATM   20  H5  UNL     1       2.963  -2.280  -1.627  1.00  0.00           H  
HETATM   21  H6  UNL     1       0.580  -1.918  -0.712  1.00  0.00           H  
HETATM   22  H7  UNL     1       0.517  -0.342  -1.510  1.00  0.00           H  
HETATM   23  H8  UNL     1       0.525   0.534   0.962  1.00  0.00           H  
HETATM   24  H9  UNL     1      -1.530  -1.412   0.001  1.00  0.00           H  
HETATM   25  H10 UNL     1      -1.541   0.664   2.198  1.00  0.00           H  
HETATM   26  H11 UNL     1      -1.899  -1.076   2.346  1.00  0.00           H  
HETATM   27  H12 UNL     1      -4.055  -0.362   2.158  1.00  0.00           H  
HETATM   28  H13 UNL     1      -3.658   1.238   1.502  1.00  0.00           H  
HETATM   29  H14 UNL     1      -4.077  -1.432   0.041  1.00  0.00           H  
HETATM   30  H15 UNL     1      -4.936   0.114  -0.097  1.00  0.00           H  
HETATM   31  H16 UNL     1      -2.796  -0.784  -1.709  1.00  0.00           H  
HETATM   32  H17 UNL     1      -3.572   0.836  -1.773  1.00  0.00           H  
HETATM   33  H18 UNL     1      -2.025   1.576   0.037  1.00  0.00           H  
HETATM   34  H19 UNL     1      -1.058   0.921  -1.375  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    3    4    5
CONECT    4   16
CONECT    5    6   17   18
CONECT    6    7    8   19
CONECT    7   20
CONECT    8    9   21   22
CONECT    9   10   23
CONECT   10   11   15   24
CONECT   11   12   25   26
CONECT   12   13   27   28
CONECT   13   14   29   30
CONECT   14   15   31   32
CONECT   15   33   34
END

HMDB0247339
     RDKit          3D
3-(Cyclohexylamino)-2-hydroxy-1-propanesulfonic acid
 34 34  0  0  0  0  0  0  0  0999 V2000
    5.3091    0.1324   -1.3885 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6622    0.6379   -0.1293 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.1240   -0.2526    0.9957 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1858    2.2170    0.1069 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8934    0.6036   -0.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3708   -0.7891   -0.4573 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9063   -1.3038   -1.6585 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8752   -0.8341   -0.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1848   -0.3444    0.5668 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2258   -0.4138    0.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0019   -0.1934    1.6709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4314    0.1575    1.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9136   -0.3336    0.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0757    0.1234   -1.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7532    0.6670   -0.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6728    2.8291   -0.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4867    1.0108    0.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5818    1.2803   -1.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7098   -1.4711    0.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9633   -2.2800   -1.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5796   -1.9177   -0.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5173   -0.3417   -1.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5250    0.5338    0.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5303   -1.4124    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5406    0.6642    2.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8991   -1.0759    2.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0546   -0.3625    2.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6575    1.2378    1.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0772   -1.4320    0.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9358    0.1141   -0.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7962   -0.7837   -1.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5720    0.8361   -1.7734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0247    1.5757    0.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0583    0.9210   -1.3750 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
  6  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 15  1  0
 15 10  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
  6 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  0
 11 26  1  0
 12 27  1  0
 12 28  1  0
 13 29  1  0
 13 30  1  0
 14 31  1  0
 14 32  1  0
 15 33  1  0
 15 34  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3-(Cyclohexylamino)-2-hydroxy-1-propanesulfonic acid	MeSH
CAPSO compound	MeSH
3-(Cyclohexylamino)-2-hydroxy-1-propanesulfonate	Generator
3-(Cyclohexylamino)-2-hydroxy-1-propanesulphonate	Generator
3-(Cyclohexylamino)-2-hydroxy-1-propanesulphonic acid	Generator

Chemical Formula

C₉H₁₉NO₄S

Average Molecular Weight

237.31

Monoisotopic Molecular Weight

237.10347927

IUPAC Name

3-(cyclohexylamino)-2-hydroxypropane-1-sulfonic acid

Traditional Name

3-(cyclohexylamino)-2-hydroxypropane-1-sulfonic acid

CAS Registry Number

Not Available

SMILES

OC(CNC1CCCCC1)CS(O)(=O)=O

InChI Identifier

InChI=1S/C9H19NO4S/c11-9(7-15(12,13)14)6-10-8-4-2-1-3-5-8/h8-11H,1-7H2,(H,12,13,14)

InChI Key

INEWUCPYEUEQTN-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
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Organosulfonic acid
Sulfonyl
Alkanesulfonic acid
1,2-aminoalcohol
Secondary alcohol
Secondary amine
Secondary aliphatic amine
Alcohol
Organosulfur compound
Organooxygen compound
Amine
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

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	-1.4	ALOGPS
logP	-1.2	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	-0.67	ChemAxon
pKa (Strongest Basic)	9.91	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.63 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	56.36 m³·mol⁻¹	ChemAxon
Polarizability	24.74 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]+	150.594	30932474
DeepCCS	[M-H]-	146.574	30932474
DeepCCS	[M-2H]-	184.23	30932474
DeepCCS	[M+Na]+	159.894	30932474
AllCCS	[M+H]+	152.3	32859911
AllCCS	[M+H-H2O]+	148.8	32859911
AllCCS	[M+NH4]+	155.5	32859911
AllCCS	[M+Na]+	156.4	32859911
AllCCS	[M-H]-	150.7	32859911
AllCCS	[M+Na-2H]-	151.3	32859911
AllCCS	[M+HCOO]-	152.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-(Cyclohexylamino)-2-hydroxy-1-propanesulfonic acid	OC(CNC1CCCCC1)CS(O)(=O)=O	3521.6	Standard polar	33892256
3-(Cyclohexylamino)-2-hydroxy-1-propanesulfonic acid	OC(CNC1CCCCC1)CS(O)(=O)=O	1616.5	Standard non polar	33892256
3-(Cyclohexylamino)-2-hydroxy-1-propanesulfonic acid	OC(CNC1CCCCC1)CS(O)(=O)=O	2015.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-(Cyclohexylamino)-2-hydroxy-1-propanesulfonic acid,2TMS,isomer #1	C[Si](C)(C)OC(CNC1CCCCC1)CS(=O)(=O)O[Si](C)(C)C	2166.3	Semi standard non polar	33892256
3-(Cyclohexylamino)-2-hydroxy-1-propanesulfonic acid,2TMS,isomer #1	C[Si](C)(C)OC(CNC1CCCCC1)CS(=O)(=O)O[Si](C)(C)C	2172.6	Standard non polar	33892256
3-(Cyclohexylamino)-2-hydroxy-1-propanesulfonic acid,2TMS,isomer #1	C[Si](C)(C)OC(CNC1CCCCC1)CS(=O)(=O)O[Si](C)(C)C	2797.3	Standard polar	33892256
3-(Cyclohexylamino)-2-hydroxy-1-propanesulfonic acid,2TMS,isomer #2	C[Si](C)(C)OC(CN(C1CCCCC1)[Si](C)(C)C)CS(=O)(=O)O	2179.5	Semi standard non polar	33892256
3-(Cyclohexylamino)-2-hydroxy-1-propanesulfonic acid,2TMS,isomer #2	C[Si](C)(C)OC(CN(C1CCCCC1)[Si](C)(C)C)CS(=O)(=O)O	2179.4	Standard non polar	33892256
3-(Cyclohexylamino)-2-hydroxy-1-propanesulfonic acid,2TMS,isomer #2	C[Si](C)(C)OC(CN(C1CCCCC1)[Si](C)(C)C)CS(=O)(=O)O	3033.1	Standard polar	33892256
3-(Cyclohexylamino)-2-hydroxy-1-propanesulfonic acid,2TMS,isomer #3	C[Si](C)(C)OS(=O)(=O)CC(O)CN(C1CCCCC1)[Si](C)(C)C	2163.7	Semi standard non polar	33892256
3-(Cyclohexylamino)-2-hydroxy-1-propanesulfonic acid,2TMS,isomer #3	C[Si](C)(C)OS(=O)(=O)CC(O)CN(C1CCCCC1)[Si](C)(C)C	2190.8	Standard non polar	33892256
3-(Cyclohexylamino)-2-hydroxy-1-propanesulfonic acid,2TMS,isomer #3	C[Si](C)(C)OS(=O)(=O)CC(O)CN(C1CCCCC1)[Si](C)(C)C	2907.3	Standard polar	33892256
3-(Cyclohexylamino)-2-hydroxy-1-propanesulfonic acid,3TMS,isomer #1	C[Si](C)(C)OC(CN(C1CCCCC1)[Si](C)(C)C)CS(=O)(=O)O[Si](C)(C)C	2208.7	Semi standard non polar	33892256
3-(Cyclohexylamino)-2-hydroxy-1-propanesulfonic acid,3TMS,isomer #1	C[Si](C)(C)OC(CN(C1CCCCC1)[Si](C)(C)C)CS(=O)(=O)O[Si](C)(C)C	2365.2	Standard non polar	33892256
3-(Cyclohexylamino)-2-hydroxy-1-propanesulfonic acid,3TMS,isomer #1	C[Si](C)(C)OC(CN(C1CCCCC1)[Si](C)(C)C)CS(=O)(=O)O[Si](C)(C)C	2725.8	Standard polar	33892256
3-(Cyclohexylamino)-2-hydroxy-1-propanesulfonic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CNC1CCCCC1)CS(=O)(=O)O[Si](C)(C)C(C)(C)C	2624.0	Semi standard non polar	33892256
3-(Cyclohexylamino)-2-hydroxy-1-propanesulfonic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CNC1CCCCC1)CS(=O)(=O)O[Si](C)(C)C(C)(C)C	2728.0	Standard non polar	33892256
3-(Cyclohexylamino)-2-hydroxy-1-propanesulfonic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CNC1CCCCC1)CS(=O)(=O)O[Si](C)(C)C(C)(C)C	2927.2	Standard polar	33892256
3-(Cyclohexylamino)-2-hydroxy-1-propanesulfonic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(CN(C1CCCCC1)[Si](C)(C)C(C)(C)C)CS(=O)(=O)O	2652.9	Semi standard non polar	33892256
3-(Cyclohexylamino)-2-hydroxy-1-propanesulfonic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(CN(C1CCCCC1)[Si](C)(C)C(C)(C)C)CS(=O)(=O)O	2715.3	Standard non polar	33892256
3-(Cyclohexylamino)-2-hydroxy-1-propanesulfonic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(CN(C1CCCCC1)[Si](C)(C)C(C)(C)C)CS(=O)(=O)O	3132.5	Standard polar	33892256
3-(Cyclohexylamino)-2-hydroxy-1-propanesulfonic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OS(=O)(=O)CC(O)CN(C1CCCCC1)[Si](C)(C)C(C)(C)C	2653.1	Semi standard non polar	33892256
3-(Cyclohexylamino)-2-hydroxy-1-propanesulfonic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OS(=O)(=O)CC(O)CN(C1CCCCC1)[Si](C)(C)C(C)(C)C	2734.2	Standard non polar	33892256
3-(Cyclohexylamino)-2-hydroxy-1-propanesulfonic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OS(=O)(=O)CC(O)CN(C1CCCCC1)[Si](C)(C)C(C)(C)C	3022.3	Standard polar	33892256
3-(Cyclohexylamino)-2-hydroxy-1-propanesulfonic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CN(C1CCCCC1)[Si](C)(C)C(C)(C)C)CS(=O)(=O)O[Si](C)(C)C(C)(C)C	2893.1	Semi standard non polar	33892256
3-(Cyclohexylamino)-2-hydroxy-1-propanesulfonic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CN(C1CCCCC1)[Si](C)(C)C(C)(C)C)CS(=O)(=O)O[Si](C)(C)C(C)(C)C	3167.3	Standard non polar	33892256
3-(Cyclohexylamino)-2-hydroxy-1-propanesulfonic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CN(C1CCCCC1)[Si](C)(C)C(C)(C)C)CS(=O)(=O)O[Si](C)(C)C(C)(C)C	2923.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(Cyclohexylamino)-2-hydroxy-1-propanesulfonic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-000x-9710000000-400262bd3e7a5f5e5268	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(Cyclohexylamino)-2-hydroxy-1-propanesulfonic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(Cyclohexylamino)-2-hydroxy-1-propanesulfonic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(Cyclohexylamino)-2-hydroxy-1-propanesulfonic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(Cyclohexylamino)-2-hydroxy-1-propanesulfonic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(Cyclohexylamino)-2-hydroxy-1-propanesulfonic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(Cyclohexylamino)-2-hydroxy-1-propanesulfonic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(Cyclohexylamino)-2-hydroxy-1-propanesulfonic acid GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	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-(Cyclohexylamino)-2-hydroxy-1-propanesulfonic acid 10V, Positive-QTOF	splash10-000i-1490000000-a7d9a9717cd6d8d8db63	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(Cyclohexylamino)-2-hydroxy-1-propanesulfonic acid 20V, Positive-QTOF	splash10-01q0-9600000000-2a180b42da42fd34d683	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(Cyclohexylamino)-2-hydroxy-1-propanesulfonic acid 40V, Positive-QTOF	splash10-001i-9100000000-e654ee5ad9ccd0e59733	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(Cyclohexylamino)-2-hydroxy-1-propanesulfonic acid 10V, Negative-QTOF	splash10-000i-0090000000-d6718199ee219d4a0f0a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(Cyclohexylamino)-2-hydroxy-1-propanesulfonic acid 20V, Negative-QTOF	splash10-0012-9420000000-25f91e50d953b4ac2102	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(Cyclohexylamino)-2-hydroxy-1-propanesulfonic acid 40V, Negative-QTOF	splash10-001l-9110000000-7ea89a44bbb6cd815d57	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)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	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

2015277

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

2733480

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-(Cyclohexylamino)-2-hydroxy-1-propanesulfonic acid (HMDB0247339)

MOL for HMDB0247339 (3-(Cyclohexylamino)-2-hydroxy-1-propanesulfonic acid)

3D MOL for HMDB0247339 (3-(Cyclohexylamino)-2-hydroxy-1-propanesulfonic acid)

3D SDF for HMDB0247339 (3-(Cyclohexylamino)-2-hydroxy-1-propanesulfonic acid)

3D-SDF for HMDB0247339 (3-(Cyclohexylamino)-2-hydroxy-1-propanesulfonic acid)

PDB for HMDB0247339 (3-(Cyclohexylamino)-2-hydroxy-1-propanesulfonic acid)

3D PDB for HMDB0247339 (3-(Cyclohexylamino)-2-hydroxy-1-propanesulfonic acid)

SMILES for HMDB0247339 (3-(Cyclohexylamino)-2-hydroxy-1-propanesulfonic acid)

INCHI for HMDB0247339 (3-(Cyclohexylamino)-2-hydroxy-1-propanesulfonic acid)

Structure for HMDB0247339 (3-(Cyclohexylamino)-2-hydroxy-1-propanesulfonic acid)

3D Structure for HMDB0247339 (3-(Cyclohexylamino)-2-hydroxy-1-propanesulfonic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra