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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 14:39:57 UTC

Update Date

2022-09-22 17:44:25 UTC

HMDB ID

HMDB0255106

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-Cyclohexyltaurine

Description

N-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

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

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

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

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

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

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

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-(Cyclohexylamino)ethane-1-sulfonic acid	ChEBI
2-(Cyclohexylamino)ethanesulphonic acid	ChEBI
2-(N-Cyclohexylamino)ethanesulfonic acid	ChEBI
CHES	ChEBI
2-(Cyclohexylamino)ethane-1-sulfonate	Generator
2-(Cyclohexylamino)ethane-1-sulphonate	Generator
2-(Cyclohexylamino)ethane-1-sulphonic acid	Generator
2-(Cyclohexylamino)ethanesulfonate	Generator
2-(Cyclohexylamino)ethanesulfonic acid	Generator
2-(Cyclohexylamino)ethanesulphonate	Generator
2-(N-Cyclohexylamino)ethanesulfonate	Generator
2-(N-Cyclohexylamino)ethanesulphonate	Generator
2-(N-Cyclohexylamino)ethanesulphonic acid	Generator
2-(N-Cyclohexylamino)ethanesulfonic acid, monosodium salt	MeSH

Chemical Formula

C₈H₁₇NO₃S

Average Molecular Weight

207.29

Monoisotopic Molecular Weight

207.092914105

IUPAC Name

2-(cyclohexylamino)ethane-1-sulfonic acid

Traditional Name

N-cyclohexyltaurine

CAS Registry Number

Not 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 Key

MKWKNSIESPFAQN-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

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-1.1	ALOGPS
logP	-0.59	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	-1.1	ChemAxon
pKa (Strongest Basic)	9.88	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	4	ChemAxon
Refractivity	50.39 m³·mol⁻¹	ChemAxon
Polarizability	21.87 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]+	146.761	30932474
DeepCCS	[M-H]-	144.029	30932474
DeepCCS	[M-2H]-	179.531	30932474
DeepCCS	[M+Na]+	154.825	30932474
AllCCS	[M+H]+	145.5	32859911
AllCCS	[M+H-H2O]+	141.7	32859911
AllCCS	[M+NH4]+	149.0	32859911
AllCCS	[M+Na]+	150.0	32859911
AllCCS	[M-H]-	143.7	32859911
AllCCS	[M+Na-2H]-	144.7	32859911
AllCCS	[M+HCOO]-	145.9	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	9.0719 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.36 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	962.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	232.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	92.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	166.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	97.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	248.1 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	274.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	845.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	642.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	113.1 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	735.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	164.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	199.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	767.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	344.1 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	189.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-Cyclohexyltaurine	OS(=O)(=O)CCNC1CCCCC1	3238.2	Standard polar	33892256
N-Cyclohexyltaurine	OS(=O)(=O)CCNC1CCCCC1	1529.1	Standard non polar	33892256
N-Cyclohexyltaurine	OS(=O)(=O)CCNC1CCCCC1	1781.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-Cyclohexyltaurine,1TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)CCNC1CCCCC1	1926.7	Semi standard non polar	33892256
N-Cyclohexyltaurine,1TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)CCNC1CCCCC1	1788.0	Standard non polar	33892256
N-Cyclohexyltaurine,1TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)CCNC1CCCCC1	2549.6	Standard polar	33892256
N-Cyclohexyltaurine,1TMS,isomer #2	C[Si](C)(C)N(CCS(=O)(=O)O)C1CCCCC1	1887.9	Semi standard non polar	33892256
N-Cyclohexyltaurine,1TMS,isomer #2	C[Si](C)(C)N(CCS(=O)(=O)O)C1CCCCC1	1842.8	Standard non polar	33892256
N-Cyclohexyltaurine,1TMS,isomer #2	C[Si](C)(C)N(CCS(=O)(=O)O)C1CCCCC1	2832.5	Standard polar	33892256
N-Cyclohexyltaurine,2TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)CCN(C1CCCCC1)[Si](C)(C)C	1900.6	Semi standard non polar	33892256
N-Cyclohexyltaurine,2TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)CCN(C1CCCCC1)[Si](C)(C)C	2007.4	Standard non polar	33892256
N-Cyclohexyltaurine,2TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)CCN(C1CCCCC1)[Si](C)(C)C	2518.4	Standard polar	33892256
N-Cyclohexyltaurine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)CCNC1CCCCC1	2150.3	Semi standard non polar	33892256
N-Cyclohexyltaurine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)CCNC1CCCCC1	2063.1	Standard non polar	33892256
N-Cyclohexyltaurine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)CCNC1CCCCC1	2717.4	Standard polar	33892256
N-Cyclohexyltaurine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CCS(=O)(=O)O)C1CCCCC1	2114.9	Semi standard non polar	33892256
N-Cyclohexyltaurine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CCS(=O)(=O)O)C1CCCCC1	2121.7	Standard non polar	33892256
N-Cyclohexyltaurine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CCS(=O)(=O)O)C1CCCCC1	3000.1	Standard polar	33892256
N-Cyclohexyltaurine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)CCN(C1CCCCC1)[Si](C)(C)C(C)(C)C	2377.9	Semi standard non polar	33892256
N-Cyclohexyltaurine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)CCN(C1CCCCC1)[Si](C)(C)C(C)(C)C	2550.1	Standard non polar	33892256
N-Cyclohexyltaurine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)CCN(C1CCCCC1)[Si](C)(C)C(C)(C)C	2660.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - N-Cyclohexyltaurine GC-MS (2 TMS)	splash10-001i-8914000000-75a11ca3fcb1c0e49ae2	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Cyclohexyltaurine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0059-9500000000-d5f6cdb8846423cbbe94	2017-08-28	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Cyclohexyltaurine 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-Cyclohexyltaurine 30V, Negative-QTOF	splash10-004i-9000000000-d2b7054db706275d19f6	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-Cyclohexyltaurine 40V, Negative-QTOF	splash10-004i-9000000000-ed577310cd9ba82adf94	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-Cyclohexyltaurine 10V, Negative-QTOF	splash10-0a4i-2090000000-888a3620f093cd0340f8	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-Cyclohexyltaurine 20V, Negative-QTOF	splash10-056r-9060000000-688c86579db20379752d	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Cyclohexyltaurine 10V, Positive-QTOF	splash10-0a4i-2690000000-5eff65dd5982a7e01f2c	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Cyclohexyltaurine 20V, Positive-QTOF	splash10-0a4i-4920000000-ed14303d3a5f086ceec7	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Cyclohexyltaurine 40V, Positive-QTOF	splash10-001i-9100000000-6e2b3ad9d770596e2c0d	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Cyclohexyltaurine 10V, Negative-QTOF	splash10-0a4i-3090000000-fd0d0768335b82533d7f	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Cyclohexyltaurine 20V, Negative-QTOF	splash10-0a59-9360000000-b64fc224d1596c5fcb03	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Cyclohexyltaurine 40V, Negative-QTOF	splash10-001i-9200000000-09dc73c22fba94267d88	2017-07-26	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

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

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Urine	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB03309

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

CHES_(buffer)

METLIN ID

Not Available

PubChem Compound

66898

PDB ID

Not Available

ChEBI ID

44302

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 N-Cyclohexyltaurine (HMDB0255106)

MOL for HMDB0255106 (N-Cyclohexyltaurine)

3D MOL for HMDB0255106 (N-Cyclohexyltaurine)

3D SDF for HMDB0255106 (N-Cyclohexyltaurine)

3D-SDF for HMDB0255106 (N-Cyclohexyltaurine)

PDB for HMDB0255106 (N-Cyclohexyltaurine)

3D PDB for HMDB0255106 (N-Cyclohexyltaurine)

SMILES for HMDB0255106 (N-Cyclohexyltaurine)

INCHI for HMDB0255106 (N-Cyclohexyltaurine)

Structure for HMDB0255106 (N-Cyclohexyltaurine)

3D Structure for HMDB0255106 (N-Cyclohexyltaurine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra