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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2017-08-01 02:13:48 UTC

Update Date

2023-02-21 17:31:12 UTC

HMDB ID

HMDB0094658

Secondary Accession Numbers

HMDB94658

Metabolite Identification

Common Name

1-[2-Methyl-3-(methylthio) allyl]cyclohex-2-enol

Description

1-[2-methyl-3-(methylthio) allyl]cyclohex-2-enol is classified as a member of the tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ). 1-[2-methyl-3-(methylthio) allyl]cyclohex-2-enol is considered to be a practically insoluble (in water) and a very weak acidic compound. 1-[2-methyl-3-(methylthio) allyl]cyclohex-2-enol can be found in feces.

Structure

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

HMDB0094658
     RDKit          3D
1-[2-Methyl-3-(methylthio) allyl]cyclohex-2-enol
 31 31  0  0  0  0  0  0  0  0999 V2000
    4.5114    1.7091    0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150    1.0037   -1.0606 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7566    0.6647   -0.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1785   -0.5298   -0.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7624   -1.6059   -0.9476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0110   -0.7244    0.7125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2472   -1.1154   -0.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0937   -2.3104   -0.7379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3347   -1.2885    0.9319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9741   -0.2356    1.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6723    1.1319    0.9728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9338    1.2707   -0.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6586   -0.0320   -1.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3955    1.9720   -0.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1242    2.6346    0.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8072    0.9572    0.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3613    1.4926    0.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8753   -1.5979   -0.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4702   -1.4875   -2.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4607   -2.6001   -0.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2270   -1.5490    1.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2365    0.1837    1.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9856   -2.1771   -1.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6039   -2.2674    1.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7957   -0.3521    2.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6423    1.7066    0.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0869    1.6280    1.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5345    1.8896   -1.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9591    1.8024   -0.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5339   -0.3488   -1.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8413    0.1754   -1.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  7  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  5 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  8 23  1  0
  9 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
M  END


  Mrv1652308011704132D          

 14 14  0  0  0  0            999 V2000
    2.3136    2.7232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6251    0.6242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    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
   -0.0000    0.0000    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1018    1.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3635    1.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9263    1.9947    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
    0.3272    1.9659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1880    1.3239    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9762    0.5667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  5  1  0  0  0  0
 10  1  1  0  0  0  0
 10  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11  6  1  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12 11  1  0  0  0  0
 13  2  1  0  0  0  0
 13  9  1  0  0  0  0
 14  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0094658

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]\C(SC)=C(\C)CC1(O)CCCC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H18OS/c1-10(9-13-2)8-11(12)6-4-3-5-7-11/h4,6,9,12H,3,5,7-8H2,1-2H3/b10-9+

> <INCHI_KEY>
IFXHKNKBGMLXEH-MDZDMXLPSA-N

> <FORMULA>
C11H18OS

> <MOLECULAR_WEIGHT>
198.32

> <EXACT_MASS>
198.107836374

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
22.816866322466005

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(2E)-2-methyl-3-(methylsulfanyl)prop-2-en-1-yl]cyclohex-2-en-1-ol

> <ALOGPS_LOGP>
2.55

> <JCHEM_LOGP>
2.495126409

> <ALOGPS_LOGS>
-3.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.33632839648708

> <JCHEM_PKA_STRONGEST_BASIC>
-3.089089959376552

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
61.176500000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.29e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(2E)-2-methyl-3-(methylsulfanyl)prop-2-en-1-yl]cyclohex-2-en-1-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0094658
     RDKit          3D
1-[2-Methyl-3-(methylthio) allyl]cyclohex-2-enol
 31 31  0  0  0  0  0  0  0  0999 V2000
    4.5114    1.7091    0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150    1.0037   -1.0606 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7566    0.6647   -0.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1785   -0.5298   -0.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7624   -1.6059   -0.9476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0110   -0.7244    0.7125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2472   -1.1154   -0.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0937   -2.3104   -0.7379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3347   -1.2885    0.9319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9741   -0.2356    1.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6723    1.1319    0.9728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9338    1.2707   -0.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6586   -0.0320   -1.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3955    1.9720   -0.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1242    2.6346    0.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8072    0.9572    0.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3613    1.4926    0.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8753   -1.5979   -0.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4702   -1.4875   -2.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4607   -2.6001   -0.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2270   -1.5490    1.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2365    0.1837    1.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9856   -2.1771   -1.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6039   -2.2674    1.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7957   -0.3521    2.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6423    1.7066    0.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0869    1.6280    1.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5345    1.8896   -1.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9591    1.8024   -0.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5339   -0.3488   -1.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8413    0.1754   -1.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  7  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  5 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  8 23  1  0
  9 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
M  END

HEADER    PROTEIN                                 01-AUG-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-AUG-17         0                                  
HETATM    1  C   UNK     0       4.319   5.083   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.767   1.165   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.057   3.670   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.412   2.417   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.596   3.723   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.611   3.670   0.000  0.00  0.00           O+0
HETATM   13  S   UNK     0       5.951   2.471   0.000  0.00  0.00           S+0
HETATM   14  H   UNK     0       3.689   1.058   0.000  0.00  0.00           H+0
CONECT    1   10                                                            
CONECT    2   13                                                            
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4   11                                                       
CONECT    7    5   11                                                       
CONECT    8   10   11                                                       
CONECT    9   10   13   14                                                  
CONECT   10    1    8    9                                                  
CONECT   11    6    7    8   12                                             
CONECT   12   11                                                            
CONECT   13    2    9                                                       
CONECT   14    9                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

COMPND    HMDB0094658
HETATM    1  C1  UNL     1       4.511   1.709   0.004  1.00  0.00           C  
HETATM    2  S1  UNL     1       3.215   1.004  -1.061  1.00  0.00           S  
HETATM    3  C2  UNL     1       1.757   0.665  -0.093  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.178  -0.530  -0.107  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.762  -1.606  -0.948  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.011  -0.724   0.712  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.247  -1.115  -0.045  1.00  0.00           C  
HETATM    8  O1  UNL     1      -1.094  -2.310  -0.738  1.00  0.00           O  
HETATM    9  C7  UNL     1      -2.335  -1.289   0.932  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.974  -0.236   1.384  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.672   1.132   0.973  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.934   1.271  -0.314  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.659  -0.032  -1.012  1.00  0.00           C  
HETATM   14  H1  UNL     1       5.395   1.972  -0.584  1.00  0.00           H  
HETATM   15  H2  UNL     1       4.124   2.635   0.508  1.00  0.00           H  
HETATM   16  H3  UNL     1       4.807   0.957   0.773  1.00  0.00           H  
HETATM   17  H4  UNL     1       1.361   1.493   0.513  1.00  0.00           H  
HETATM   18  H5  UNL     1       2.875  -1.598  -0.938  1.00  0.00           H  
HETATM   19  H6  UNL     1       1.470  -1.488  -2.014  1.00  0.00           H  
HETATM   20  H7  UNL     1       1.461  -2.600  -0.547  1.00  0.00           H  
HETATM   21  H8  UNL     1       0.227  -1.549   1.448  1.00  0.00           H  
HETATM   22  H9  UNL     1      -0.236   0.184   1.297  1.00  0.00           H  
HETATM   23  H10 UNL     1      -0.986  -2.177  -1.720  1.00  0.00           H  
HETATM   24  H11 UNL     1      -2.604  -2.267   1.273  1.00  0.00           H  
HETATM   25  H12 UNL     1      -3.796  -0.352   2.123  1.00  0.00           H  
HETATM   26  H13 UNL     1      -3.642   1.707   0.940  1.00  0.00           H  
HETATM   27  H14 UNL     1      -2.087   1.628   1.775  1.00  0.00           H  
HETATM   28  H15 UNL     1      -2.534   1.890  -1.013  1.00  0.00           H  
HETATM   29  H16 UNL     1      -0.959   1.802  -0.173  1.00  0.00           H  
HETATM   30  H17 UNL     1      -2.534  -0.349  -1.591  1.00  0.00           H  
HETATM   31  H18 UNL     1      -0.841   0.175  -1.757  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3
CONECT    3    4    4   17
CONECT    4    5    6
CONECT    5   18   19   20
CONECT    6    7   21   22
CONECT    7    8    9   13
CONECT    8   23
CONECT    9   10   10   24
CONECT   10   11   25
CONECT   11   12   26   27
CONECT   12   13   28   29
CONECT   13   30   31
END

HMDB0094658
     RDKit          3D
1-[2-Methyl-3-(methylthio) allyl]cyclohex-2-enol
 31 31  0  0  0  0  0  0  0  0999 V2000
    4.5114    1.7091    0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150    1.0037   -1.0606 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7566    0.6647   -0.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1785   -0.5298   -0.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7624   -1.6059   -0.9476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0110   -0.7244    0.7125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2472   -1.1154   -0.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0937   -2.3104   -0.7379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3347   -1.2885    0.9319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9741   -0.2356    1.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6723    1.1319    0.9728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9338    1.2707   -0.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6586   -0.0320   -1.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3955    1.9720   -0.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1242    2.6346    0.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8072    0.9572    0.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3613    1.4926    0.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8753   -1.5979   -0.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4702   -1.4875   -2.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4607   -2.6001   -0.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2270   -1.5490    1.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2365    0.1837    1.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9856   -2.1771   -1.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6039   -2.2674    1.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7957   -0.3521    2.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6423    1.7066    0.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0869    1.6280    1.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5345    1.8896   -1.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9591    1.8024   -0.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5339   -0.3488   -1.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8413    0.1754   -1.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  7  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  5 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  8 23  1  0
  9 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
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₁H₁₈OS

Average Molecular Weight

198.32

Monoisotopic Molecular Weight

198.107836374

IUPAC Name

1-[(2E)-2-methyl-3-(methylsulfanyl)prop-2-en-1-yl]cyclohex-2-en-1-ol

Traditional Name

1-[(2E)-2-methyl-3-(methylsulfanyl)prop-2-en-1-yl]cyclohex-2-en-1-ol

CAS Registry Number

Not Available

SMILES

[H]\C(SC)=C(\C)CC1(O)CCCC=C1

InChI Identifier

InChI=1S/C11H18OS/c1-10(9-13-2)8-11(12)6-4-3-5-7-11/h4,6,9,12H,3,5,7-8H2,1-2H3/b10-9+

InChI Key

IFXHKNKBGMLXEH-MDZDMXLPSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ).

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Tertiary alcohols

Alternative Parents

Substituents

Tertiary alcohol
Thioenolether
Sulfenyl compound
Hydrocarbon derivative
Organosulfur compound
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Feces (PMID: 24130822)

Source

Exogenous

Exogenous (HMDB: HMDB0094658)

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	2.55	ALOGPS
logP	2.5	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	14.34	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	61.18 m³·mol⁻¹	ChemAxon
Polarizability	22.82 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	146.9	31661259
DarkChem	[M-H]-	140.7	31661259
DeepCCS	[M+H]+	149.36	30932474
DeepCCS	[M-H]-	146.964	30932474
DeepCCS	[M-2H]-	180.981	30932474
DeepCCS	[M+Na]+	155.657	30932474
AllCCS	[M+H]+	145.5	32859911
AllCCS	[M+H-H2O]+	141.5	32859911
AllCCS	[M+NH4]+	149.1	32859911
AllCCS	[M+Na]+	150.2	32859911
AllCCS	[M-H]-	150.4	32859911
AllCCS	[M+Na-2H]-	151.5	32859911
AllCCS	[M+HCOO]-	152.9	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	5.77 minutes	32390414
Predicted by Siyang on May 30, 2022	10.8511 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.1 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1900.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	265.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	143.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	177.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	101.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	503.4 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	483.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	85.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1048.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	322.0 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	975.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	349.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	283.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	381.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	439.3 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	17.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-[2-Methyl-3-(methylthio) allyl]cyclohex-2-enol	[H]\C(SC)=C(\C)CC1(O)CCCC=C1	2306.1	Standard polar	33892256
1-[2-Methyl-3-(methylthio) allyl]cyclohex-2-enol	[H]\C(SC)=C(\C)CC1(O)CCCC=C1	1527.8	Standard non polar	33892256
1-[2-Methyl-3-(methylthio) allyl]cyclohex-2-enol	[H]\C(SC)=C(\C)CC1(O)CCCC=C1	1599.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1-[2-Methyl-3-(methylthio) allyl]cyclohex-2-enol,1TMS,isomer #1	CS/C=C(\C)CC1(O[Si](C)(C)C)C=CCCC1	1622.7	Semi standard non polar	33892256
1-[2-Methyl-3-(methylthio) allyl]cyclohex-2-enol,1TBDMS,isomer #1	CS/C=C(\C)CC1(O[Si](C)(C)C(C)(C)C)C=CCCC1	1842.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1-[2-Methyl-3-(methylthio) allyl]cyclohex-2-enol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-9200000000-d86f8013faac340a7e3e	2017-09-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-[2-Methyl-3-(methylthio) allyl]cyclohex-2-enol GC-MS (1 TMS) - 70eV, Positive	splash10-01b9-9630000000-301dd91bb58e84b283d9	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-[2-Methyl-3-(methylthio) allyl]cyclohex-2-enol 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 - 1-[2-Methyl-3-(methylthio) allyl]cyclohex-2-enol 10V, Negative-QTOF	splash10-0002-4900000000-f700fe0e749db79067ef	2017-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-[2-Methyl-3-(methylthio) allyl]cyclohex-2-enol 20V, Negative-QTOF	splash10-0002-9600000000-a9da2871d63533a15292	2017-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-[2-Methyl-3-(methylthio) allyl]cyclohex-2-enol 40V, Negative-QTOF	splash10-0002-9100000000-cbdeccdcfa68640811cb	2017-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-[2-Methyl-3-(methylthio) allyl]cyclohex-2-enol 10V, Positive-QTOF	splash10-001j-0900000000-f17065b46d50397ed136	2017-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-[2-Methyl-3-(methylthio) allyl]cyclohex-2-enol 20V, Positive-QTOF	splash10-0uej-9800000000-73872b2aaf40fdcf0b1d	2017-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-[2-Methyl-3-(methylthio) allyl]cyclohex-2-enol 40V, Positive-QTOF	splash10-0gbi-9100000000-94b5bb9573356c5de3eb	2017-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-[2-Methyl-3-(methylthio) allyl]cyclohex-2-enol 10V, Positive-QTOF	splash10-000t-2900000000-2f7d2a63f89af38e3b6e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-[2-Methyl-3-(methylthio) allyl]cyclohex-2-enol 20V, Positive-QTOF	splash10-0005-9100000000-a3e544347296dcb6befe	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-[2-Methyl-3-(methylthio) allyl]cyclohex-2-enol 40V, Positive-QTOF	splash10-0097-9200000000-28fc3ed54319332da28e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-[2-Methyl-3-(methylthio) allyl]cyclohex-2-enol 10V, Negative-QTOF	splash10-0002-0900000000-192bd88b97c48e88f934	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-[2-Methyl-3-(methylthio) allyl]cyclohex-2-enol 20V, Negative-QTOF	splash10-0002-9000000000-2dbf023c8d12b921b169	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-[2-Methyl-3-(methylthio) allyl]cyclohex-2-enol 40V, Negative-QTOF	splash10-0002-9000000000-fcc5c67c92c8f59dc5da	2021-09-24	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Feces

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Children (1-13 years old)	Both	Normal	24130822	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	24922509	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Children (1-13 years old)	Both	Autism	24130822	details
Feces	Detected but not Quantified	Not Quantified	Children (1-13 years old)	Both	Pervasive Developmental Disorder Not Otherwise Specified	24130822	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Immunoglobulin A nephropathy (IgAN) non progressor	24922509	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Immunoglobulin A nephropathy (IgAN) progressor	24922509	details

Associated Disorders and Diseases

Disease References

Autism
De Angelis M, Piccolo M, Vannini L, Siragusa S, De Giacomo A, Serrazzanetti DI, Cristofori F, Guerzoni ME, Gobbetti M, Francavilla R: Fecal microbiota and metabolome of children with autism and pervasive developmental disorder not otherwise specified. PLoS One. 2013 Oct 9;8(10):e76993. doi: 10.1371/journal.pone.0076993. eCollection 2013. [PubMed:24130822 ]
Pervasive developmental disorder not otherwise specified
De Angelis M, Piccolo M, Vannini L, Siragusa S, De Giacomo A, Serrazzanetti DI, Cristofori F, Guerzoni ME, Gobbetti M, Francavilla R: Fecal microbiota and metabolome of children with autism and pervasive developmental disorder not otherwise specified. PLoS One. 2013 Oct 9;8(10):e76993. doi: 10.1371/journal.pone.0076993. eCollection 2013. [PubMed:24130822 ]

Associated OMIM IDs

209850 (Autism)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4520232

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5369084

PDB ID

Not Available

ChEBI ID

180722

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

Not Available

Showing metabocard for 1-[2-Methyl-3-(methylthio) allyl]cyclohex-2-enol (HMDB0094658)

MOL for HMDB0094658 (1-[2-Methyl-3-(methylthio) allyl]cyclohex-2-enol)

3D MOL for HMDB0094658 (1-[2-Methyl-3-(methylthio) allyl]cyclohex-2-enol)

3D SDF for HMDB0094658 (1-[2-Methyl-3-(methylthio) allyl]cyclohex-2-enol)

3D-SDF for HMDB0094658 (1-[2-Methyl-3-(methylthio) allyl]cyclohex-2-enol)

PDB for HMDB0094658 (1-[2-Methyl-3-(methylthio) allyl]cyclohex-2-enol)

3D PDB for HMDB0094658 (1-[2-Methyl-3-(methylthio) allyl]cyclohex-2-enol)

SMILES for HMDB0094658 (1-[2-Methyl-3-(methylthio) allyl]cyclohex-2-enol)

INCHI for HMDB0094658 (1-[2-Methyl-3-(methylthio) allyl]cyclohex-2-enol)

Structure for HMDB0094658 (1-[2-Methyl-3-(methylthio) allyl]cyclohex-2-enol)

3D Structure for HMDB0094658 (1-[2-Methyl-3-(methylthio) allyl]cyclohex-2-enol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra