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Showing metabocard for N-Cyclohexyltaurine (HMDB0255106)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 14:39:57 UTC
Update Date2022-09-22 17:44:25 UTC
HMDB IDHMDB0255106
Secondary Accession NumbersNone
Metabolite Identification
Common NameN-Cyclohexyltaurine
DescriptionN-cyclohexyltaurine, also known as CHES, 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. N-cyclohexyltaurine is a very strong basic compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). N-cyclohexyltaurine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-Cyclohexyltaurine 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0255106 (N-Cyclohexyltaurine)


  Mrv0541 02231216512D          

 13 13  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   -2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309   -2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    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
    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
  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
  8 13  1  0  0  0  0
M  END
Download

3D MOL for HMDB0255106 (N-Cyclohexyltaurine)

HMDB0255106
     RDKit          3D
N-Cyclohexyltaurine
 30 30  0  0  0  0  0  0  0  0999 V2000
   -4.6317    0.7875    0.8680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9542   -0.3911    0.2218 S   0  0  0  0  0  6  0  0  0  0  0  0
   -3.5849   -1.4484    1.2302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9456   -1.0655   -0.9320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4345    0.2093   -0.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6273    0.8013    0.6333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3731    1.3355    0.2187 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5930    0.3466   -0.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9211   -0.5439    0.8972 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2411   -1.2059    0.8988 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1902   -0.7937   -0.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0778    0.6903   -0.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7212    1.0796   -0.8670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0488   -2.0302   -0.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6149    0.9993   -1.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9353   -0.6413   -0.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5653    0.0398    1.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2156    1.6715    1.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5099    2.1218   -0.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0650   -0.2382   -1.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7937    0.0152    1.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1268   -1.3454    0.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7822   -1.0510    1.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1610   -2.3291    0.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0200   -1.3673   -1.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2296   -1.0043    0.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8579    1.0052   -1.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2965    1.1998    0.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6411    2.1952   -0.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7227    0.9574   -1.9723 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  8  1  0
  4 14  1  0
  5 15  1  0
  5 16  1  0
  6 17  1  0
  6 18  1  0
  7 19  1  0
  8 20  1  0
  9 21  1  0
  9 22  1  0
 10 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
M  END
Download

3D SDF for HMDB0255106 (N-Cyclohexyltaurine)


  Mrv0541 02231216512D          

 13 13  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   -2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309   -2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    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
    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
  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
  8 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255106

> <DATABASE_NAME>
hmdb

> <SMILES>
OS(=O)(=O)CCNC1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C8H17NO3S/c10-13(11,12)7-6-9-8-4-2-1-3-5-8/h8-9H,1-7H2,(H,10,11,12)

> <INCHI_KEY>
MKWKNSIESPFAQN-UHFFFAOYSA-N

> <FORMULA>
C8H17NO3S

> <MOLECULAR_WEIGHT>
207.29

> <EXACT_MASS>
207.092914105

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
21.871850358513843

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(cyclohexylamino)ethane-1-sulfonic acid

> <ALOGPS_LOGP>
-1.13

> <JCHEM_LOGP>
-0.5917411367691624

> <ALOGPS_LOGS>
-1.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.1463443956569108

> <JCHEM_PKA_STRONGEST_BASIC>
9.881386047495356

> <JCHEM_POLAR_SURFACE_AREA>
66.39999999999999

> <JCHEM_REFRACTIVITY>
50.3939

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.97e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-cyclohexyltaurine

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0255106 (N-Cyclohexyltaurine)

HMDB0255106
     RDKit          3D
N-Cyclohexyltaurine
 30 30  0  0  0  0  0  0  0  0999 V2000
   -4.6317    0.7875    0.8680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9542   -0.3911    0.2218 S   0  0  0  0  0  6  0  0  0  0  0  0
   -3.5849   -1.4484    1.2302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9456   -1.0655   -0.9320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4345    0.2093   -0.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6273    0.8013    0.6333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3731    1.3355    0.2187 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5930    0.3466   -0.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9211   -0.5439    0.8972 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2411   -1.2059    0.8988 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1902   -0.7937   -0.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0778    0.6903   -0.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7212    1.0796   -0.8670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0488   -2.0302   -0.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6149    0.9993   -1.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9353   -0.6413   -0.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5653    0.0398    1.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2156    1.6715    1.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5099    2.1218   -0.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0650   -0.2382   -1.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7937    0.0152    1.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1268   -1.3454    0.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7822   -1.0510    1.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1610   -2.3291    0.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0200   -1.3673   -1.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2296   -1.0043    0.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8579    1.0052   -1.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2965    1.1998    0.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6411    2.1952   -0.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7227    0.9574   -1.9723 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  8  1  0
  4 14  1  0
  5 15  1  0
  5 16  1  0
  6 17  1  0
  6 18  1  0
  7 19  1  0
  8 20  1  0
  9 21  1  0
  9 22  1  0
 10 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
M  END
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PDB for HMDB0255106 (N-Cyclohexyltaurine)

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  -3.850   0.000  0.00  0.00           S+0
HETATM    3  O   UNK     0      -3.231  -5.184   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -4.771  -2.516   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -3.850   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       0.000  -3.080   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       1.334  -3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -6.160   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -5.390   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   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    8                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END
Download

3D PDB for HMDB0255106 (N-Cyclohexyltaurine)

COMPND    HMDB0255106
HETATM    1  O1  UNL     1      -4.632   0.788   0.868  1.00  0.00           O  
HETATM    2  S1  UNL     1      -3.954  -0.391   0.222  1.00  0.00           S  
HETATM    3  O2  UNL     1      -3.585  -1.448   1.230  1.00  0.00           O  
HETATM    4  O3  UNL     1      -4.946  -1.065  -0.932  1.00  0.00           O  
HETATM    5  C1  UNL     1      -2.434   0.209  -0.525  1.00  0.00           C  
HETATM    6  C2  UNL     1      -1.627   0.801   0.633  1.00  0.00           C  
HETATM    7  N1  UNL     1      -0.373   1.335   0.219  1.00  0.00           N  
HETATM    8  C3  UNL     1       0.593   0.347  -0.225  1.00  0.00           C  
HETATM    9  C4  UNL     1       0.921  -0.544   0.897  1.00  0.00           C  
HETATM   10  C5  UNL     1       2.241  -1.206   0.899  1.00  0.00           C  
HETATM   11  C6  UNL     1       3.190  -0.794  -0.182  1.00  0.00           C  
HETATM   12  C7  UNL     1       3.078   0.690  -0.369  1.00  0.00           C  
HETATM   13  C8  UNL     1       1.721   1.080  -0.867  1.00  0.00           C  
HETATM   14  H1  UNL     1      -5.049  -2.030  -0.798  1.00  0.00           H  
HETATM   15  H2  UNL     1      -2.615   0.999  -1.253  1.00  0.00           H  
HETATM   16  H3  UNL     1      -1.935  -0.641  -0.990  1.00  0.00           H  
HETATM   17  H4  UNL     1      -1.565   0.040   1.416  1.00  0.00           H  
HETATM   18  H5  UNL     1      -2.216   1.671   1.045  1.00  0.00           H  
HETATM   19  H6  UNL     1      -0.510   2.122  -0.429  1.00  0.00           H  
HETATM   20  H7  UNL     1       0.065  -0.238  -1.037  1.00  0.00           H  
HETATM   21  H8  UNL     1       0.794   0.015   1.873  1.00  0.00           H  
HETATM   22  H9  UNL     1       0.127  -1.345   0.955  1.00  0.00           H  
HETATM   23  H10 UNL     1       2.782  -1.051   1.879  1.00  0.00           H  
HETATM   24  H11 UNL     1       2.161  -2.329   0.826  1.00  0.00           H  
HETATM   25  H12 UNL     1       3.020  -1.367  -1.091  1.00  0.00           H  
HETATM   26  H13 UNL     1       4.230  -1.004   0.147  1.00  0.00           H  
HETATM   27  H14 UNL     1       3.858   1.005  -1.095  1.00  0.00           H  
HETATM   28  H15 UNL     1       3.297   1.200   0.586  1.00  0.00           H  
HETATM   29  H16 UNL     1       1.641   2.195  -0.714  1.00  0.00           H  
HETATM   30  H17 UNL     1       1.723   0.957  -1.972  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    3    4    5
CONECT    4   14
CONECT    5    6   15   16
CONECT    6    7   17   18
CONECT    7    8   19
CONECT    8    9   13   20
CONECT    9   10   21   22
CONECT   10   11   23   24
CONECT   11   12   25   26
CONECT   12   13   27   28
CONECT   13   29   30
END
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SMILES for HMDB0255106 (N-Cyclohexyltaurine)

OS(=O)(=O)CCNC1CCCCC1
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INCHI for HMDB0255106 (N-Cyclohexyltaurine)

InChI=1S/C8H17NO3S/c10-13(11,12)7-6-9-8-4-2-1-3-5-8/h8-9H,1-7H2,(H,10,11,12)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-(Cyclohexylamino)ethane-1-sulfonic acidChEBI
2-(Cyclohexylamino)ethanesulphonic acidChEBI
2-(N-Cyclohexylamino)ethanesulfonic acidChEBI
CHESChEBI
2-(Cyclohexylamino)ethane-1-sulfonateGenerator
2-(Cyclohexylamino)ethane-1-sulphonateGenerator
2-(Cyclohexylamino)ethane-1-sulphonic acidGenerator
2-(Cyclohexylamino)ethanesulfonateGenerator
2-(Cyclohexylamino)ethanesulfonic acidGenerator
2-(Cyclohexylamino)ethanesulphonateGenerator
2-(N-Cyclohexylamino)ethanesulfonateGenerator
2-(N-Cyclohexylamino)ethanesulphonateGenerator
2-(N-Cyclohexylamino)ethanesulphonic acidGenerator
2-(N-Cyclohexylamino)ethanesulfonic acid, monosodium saltMeSH
Chemical FormulaC8H17NO3S
Average Molecular Weight207.29
Monoisotopic Molecular Weight207.092914105
IUPAC Name2-(cyclohexylamino)ethane-1-sulfonic acid
Traditional NameN-cyclohexyltaurine
CAS Registry NumberNot Available
SMILES
OS(=O)(=O)CCNC1CCCCC1
InChI Identifier
InChI=1S/C8H17NO3S/c10-13(11,12)7-6-9-8-4-2-1-3-5-8/h8-9H,1-7H2,(H,10,11,12)
InChI KeyMKWKNSIESPFAQN-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.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassCyclohexylamines
Direct ParentCyclohexylamines
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 FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-1.1ALOGPS
logP-0.59ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)-1.1ChemAxon
pKa (Strongest Basic)9.88ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.4 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity50.39 m³·mol⁻¹ChemAxon
Polarizability21.87 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+146.76130932474
DeepCCS[M-H]-144.02930932474
DeepCCS[M-2H]-179.53130932474
DeepCCS[M+Na]+154.82530932474
AllCCS[M+H]+145.532859911
AllCCS[M+H-H2O]+141.732859911
AllCCS[M+NH4]+149.032859911
AllCCS[M+Na]+150.032859911
AllCCS[M-H]-143.732859911
AllCCS[M+Na-2H]-144.732859911
AllCCS[M+HCOO]-145.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
N-CyclohexyltaurineOS(=O)(=O)CCNC1CCCCC13238.2Standard polar33892256
N-CyclohexyltaurineOS(=O)(=O)CCNC1CCCCC11529.1Standard non polar33892256
N-CyclohexyltaurineOS(=O)(=O)CCNC1CCCCC11781.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
N-Cyclohexyltaurine,1TMS,isomer #1C[Si](C)(C)OS(=O)(=O)CCNC1CCCCC11926.7Semi standard non polar33892256
N-Cyclohexyltaurine,1TMS,isomer #1C[Si](C)(C)OS(=O)(=O)CCNC1CCCCC11788.0Standard non polar33892256
N-Cyclohexyltaurine,1TMS,isomer #1C[Si](C)(C)OS(=O)(=O)CCNC1CCCCC12549.6Standard polar33892256
N-Cyclohexyltaurine,1TMS,isomer #2C[Si](C)(C)N(CCS(=O)(=O)O)C1CCCCC11887.9Semi standard non polar33892256
N-Cyclohexyltaurine,1TMS,isomer #2C[Si](C)(C)N(CCS(=O)(=O)O)C1CCCCC11842.8Standard non polar33892256
N-Cyclohexyltaurine,1TMS,isomer #2C[Si](C)(C)N(CCS(=O)(=O)O)C1CCCCC12832.5Standard polar33892256
N-Cyclohexyltaurine,2TMS,isomer #1C[Si](C)(C)OS(=O)(=O)CCN(C1CCCCC1)[Si](C)(C)C1900.6Semi standard non polar33892256
N-Cyclohexyltaurine,2TMS,isomer #1C[Si](C)(C)OS(=O)(=O)CCN(C1CCCCC1)[Si](C)(C)C2007.4Standard non polar33892256
N-Cyclohexyltaurine,2TMS,isomer #1C[Si](C)(C)OS(=O)(=O)CCN(C1CCCCC1)[Si](C)(C)C2518.4Standard polar33892256
N-Cyclohexyltaurine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)CCNC1CCCCC12150.3Semi standard non polar33892256
N-Cyclohexyltaurine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)CCNC1CCCCC12063.1Standard non polar33892256
N-Cyclohexyltaurine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)CCNC1CCCCC12717.4Standard polar33892256
N-Cyclohexyltaurine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(CCS(=O)(=O)O)C1CCCCC12114.9Semi standard non polar33892256
N-Cyclohexyltaurine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(CCS(=O)(=O)O)C1CCCCC12121.7Standard non polar33892256
N-Cyclohexyltaurine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(CCS(=O)(=O)O)C1CCCCC13000.1Standard polar33892256
N-Cyclohexyltaurine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)CCN(C1CCCCC1)[Si](C)(C)C(C)(C)C2377.9Semi standard non polar33892256
N-Cyclohexyltaurine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)CCN(C1CCCCC1)[Si](C)(C)C(C)(C)C2550.1Standard non polar33892256
N-Cyclohexyltaurine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)CCN(C1CCCCC1)[Si](C)(C)C(C)(C)C2660.2Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - N-Cyclohexyltaurine GC-MS (2 TMS)splash10-001i-8914000000-75a11ca3fcb1c0e49ae22014-06-16HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Cyclohexyltaurine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0059-9500000000-d5f6cdb8846423cbbe942017-08-28Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Cyclohexyltaurine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - N-Cyclohexyltaurine 30V, Negative-QTOFsplash10-004i-9000000000-d2b7054db706275d19f62021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - N-Cyclohexyltaurine 40V, Negative-QTOFsplash10-004i-9000000000-ed577310cd9ba82adf942021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - N-Cyclohexyltaurine 10V, Negative-QTOFsplash10-0a4i-2090000000-888a3620f093cd0340f82021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - N-Cyclohexyltaurine 20V, Negative-QTOFsplash10-056r-9060000000-688c86579db20379752d2021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Cyclohexyltaurine 10V, Positive-QTOFsplash10-0a4i-2690000000-5eff65dd5982a7e01f2c2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Cyclohexyltaurine 20V, Positive-QTOFsplash10-0a4i-4920000000-ed14303d3a5f086ceec72017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Cyclohexyltaurine 40V, Positive-QTOFsplash10-001i-9100000000-6e2b3ad9d770596e2c0d2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Cyclohexyltaurine 10V, Negative-QTOFsplash10-0a4i-3090000000-fd0d0768335b82533d7f2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Cyclohexyltaurine 20V, Negative-QTOFsplash10-0a59-9360000000-b64fc224d1596c5fcb032017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Cyclohexyltaurine 40V, Negative-QTOFsplash10-001i-9200000000-09dc73c22fba94267d882017-07-26Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB03309
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkCHES_(buffer)
METLIN IDNot Available
PubChem Compound66898
PDB IDNot Available
ChEBI ID44302
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]