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Showing metabocard for 8-Mercapto-p-menthan-3-one (HMDB0037385)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:37:51 UTC
Update Date2022-03-07 02:55:18 UTC
HMDB IDHMDB0037385
Secondary Accession Numbers
  • HMDB37385
Metabolite Identification
Common Name8-Mercapto-p-menthan-3-one
Description8-Mercapto-p-menthan-3-one belongs to the class of organic compounds known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes. Based on a literature review a small amount of articles have been published on 8-Mercapto-p-menthan-3-one.
Structure
Data?1563863021
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0037385 (8-Mercapto-p-menthan-3-one)


  Mrv0541 10241203512D          

 12 12  0  0  0  0            999 V2000
   -3.0469   -2.6438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7613   -3.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7613   -3.8813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0469   -4.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3324   -3.8813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3324   -3.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0469   -1.8188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6179   -4.2938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0469   -5.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3324   -5.5313    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7614   -5.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0469   -5.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  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  7  1  0  0  0  0
  5  8  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
Download

3D MOL for HMDB0037385 (8-Mercapto-p-menthan-3-one)

HMDB0037385
     RDKit          3D
8-Mercapto-p-menthan-3-one
 30 30  0  0  0  0  0  0  0  0999 V2000
    3.4446   -0.3522    0.8716 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2540   -0.5275   -0.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8249    0.7136   -0.7214 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4271    1.1694   -0.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6094    0.1177   -0.6748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8893    0.3143    0.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8387   -0.7935   -0.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5577    1.6309   -0.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6253    0.1975    1.8519 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0451   -1.1934   -0.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4648   -2.2527   -0.6582 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0981   -1.1709    0.6806 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3794    0.5195    1.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5184   -1.2950    1.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3593   -0.3615    0.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5763   -1.2606   -0.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5083    1.5419   -0.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9666    0.6650   -1.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4609    1.4386    0.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2042    2.0536   -1.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7799    0.1197   -1.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5827   -1.2186   -1.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7768   -1.6228    0.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8623   -0.3959   -0.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9771    2.5049    0.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5092    1.6520    0.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8368    1.6521   -1.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8122   -1.0964    2.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3492   -2.1990    1.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7958   -0.5506    1.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  5 10  1  0
 10 11  2  0
 10 12  1  0
 12  2  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  7 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
 12 29  1  0
 12 30  1  0
M  END
Download

3D SDF for HMDB0037385 (8-Mercapto-p-menthan-3-one)


  Mrv0541 10241203512D          

 12 12  0  0  0  0            999 V2000
   -3.0469   -2.6438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7613   -3.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7613   -3.8813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0469   -4.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3324   -3.8813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3324   -3.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0469   -1.8188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6179   -4.2938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0469   -5.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3324   -5.5313    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7614   -5.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0469   -5.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  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  7  1  0  0  0  0
  5  8  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037385

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CCC(C(=O)C1)C(C)(C)S

> <INCHI_IDENTIFIER>
InChI=1S/C10H18OS/c1-7-4-5-8(9(11)6-7)10(2,3)12/h7-8,12H,4-6H2,1-3H3

> <INCHI_KEY>
RVOKNSFEAOYULQ-UHFFFAOYSA-N

> <FORMULA>
C10H18OS

> <MOLECULAR_WEIGHT>
186.314

> <EXACT_MASS>
186.107835888

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
21.670595629042957

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-methyl-2-(2-sulfanylpropan-2-yl)cyclohexan-1-one

> <ALOGPS_LOGP>
4.09

> <JCHEM_LOGP>
2.7783936429999994

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.896284933109355

> <JCHEM_PKA_STRONGEST_BASIC>
-7.441100563530373

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
54.3292

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-methyl-2-(2-sulfanylpropan-2-yl)cyclohexan-1-one

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0037385 (8-Mercapto-p-menthan-3-one)

HMDB0037385
     RDKit          3D
8-Mercapto-p-menthan-3-one
 30 30  0  0  0  0  0  0  0  0999 V2000
    3.4446   -0.3522    0.8716 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2540   -0.5275   -0.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8249    0.7136   -0.7214 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4271    1.1694   -0.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6094    0.1177   -0.6748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8893    0.3143    0.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8387   -0.7935   -0.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5577    1.6309   -0.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6253    0.1975    1.8519 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0451   -1.1934   -0.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4648   -2.2527   -0.6582 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0981   -1.1709    0.6806 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3794    0.5195    1.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5184   -1.2950    1.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3593   -0.3615    0.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5763   -1.2606   -0.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5083    1.5419   -0.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9666    0.6650   -1.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4609    1.4386    0.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2042    2.0536   -1.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7799    0.1197   -1.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5827   -1.2186   -1.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7768   -1.6228    0.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8623   -0.3959   -0.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9771    2.5049    0.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5092    1.6520    0.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8368    1.6521   -1.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8122   -1.0964    2.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3492   -2.1990    1.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7958   -0.5506    1.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  5 10  1  0
 10 11  2  0
 10 12  1  0
 12  2  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  7 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
 12 29  1  0
 12 30  1  0
M  END
Download

PDB for HMDB0037385 (8-Mercapto-p-menthan-3-one)

HEADER    PROTEIN                                 24-OCT-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-OCT-12         0                                  
HETATM    1  C   UNK     0      -5.688  -4.935   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.021  -5.705   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.021  -7.245   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.688  -8.015   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.354  -7.245   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.354  -5.705   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.688  -3.395   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -3.020  -8.015   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -5.688  -9.555   0.000  0.00  0.00           C+0
HETATM   10  S   UNK     0      -4.354 -10.325   0.000  0.00  0.00           S+0
HETATM   11  C   UNK     0      -7.021 -10.325   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.688 -11.095   0.000  0.00  0.00           C+0
CONECT    1    2    6    7                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6    8                                                  
CONECT    6    1    5                                                       
CONECT    7    1                                                            
CONECT    8    5                                                            
CONECT    9    4   10   11   12                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    9                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for HMDB0037385 (8-Mercapto-p-menthan-3-one)

COMPND    HMDB0037385
HETATM    1  C1  UNL     1       3.445  -0.352   0.872  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.254  -0.528  -0.033  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.825   0.714  -0.721  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.427   1.169  -0.364  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.609   0.118  -0.675  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.889   0.314   0.060  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.839  -0.794  -0.333  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.558   1.631  -0.215  1.00  0.00           C  
HETATM    9  S1  UNL     1      -1.625   0.197   1.852  1.00  0.00           S  
HETATM   10  C9  UNL     1      -0.045  -1.193  -0.265  1.00  0.00           C  
HETATM   11  O1  UNL     1      -0.465  -2.253  -0.658  1.00  0.00           O  
HETATM   12  C10 UNL     1       1.098  -1.171   0.681  1.00  0.00           C  
HETATM   13  H1  UNL     1       3.379   0.520   1.526  1.00  0.00           H  
HETATM   14  H2  UNL     1       3.518  -1.295   1.479  1.00  0.00           H  
HETATM   15  H3  UNL     1       4.359  -0.361   0.224  1.00  0.00           H  
HETATM   16  H4  UNL     1       2.576  -1.261  -0.830  1.00  0.00           H  
HETATM   17  H5  UNL     1       2.508   1.542  -0.387  1.00  0.00           H  
HETATM   18  H6  UNL     1       1.967   0.665  -1.832  1.00  0.00           H  
HETATM   19  H7  UNL     1       0.461   1.439   0.714  1.00  0.00           H  
HETATM   20  H8  UNL     1       0.204   2.054  -1.003  1.00  0.00           H  
HETATM   21  H9  UNL     1      -0.780   0.120  -1.765  1.00  0.00           H  
HETATM   22  H10 UNL     1      -2.583  -1.219  -1.345  1.00  0.00           H  
HETATM   23  H11 UNL     1      -2.777  -1.623   0.403  1.00  0.00           H  
HETATM   24  H12 UNL     1      -3.862  -0.396  -0.423  1.00  0.00           H  
HETATM   25  H13 UNL     1      -1.977   2.505   0.073  1.00  0.00           H  
HETATM   26  H14 UNL     1      -3.509   1.652   0.355  1.00  0.00           H  
HETATM   27  H15 UNL     1      -2.837   1.652  -1.290  1.00  0.00           H  
HETATM   28  H16 UNL     1      -1.812  -1.096   2.328  1.00  0.00           H  
HETATM   29  H17 UNL     1       1.349  -2.199   1.039  1.00  0.00           H  
HETATM   30  H18 UNL     1       0.796  -0.551   1.571  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3   12   16
CONECT    3    4   17   18
CONECT    4    5   19   20
CONECT    5    6   10   21
CONECT    6    7    8    9
CONECT    7   22   23   24
CONECT    8   25   26   27
CONECT    9   28
CONECT   10   11   11   12
CONECT   12   29   30
END
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SMILES for HMDB0037385 (8-Mercapto-p-menthan-3-one)

CC1CCC(C(=O)C1)C(C)(C)S
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INCHI for HMDB0037385 (8-Mercapto-p-menthan-3-one)

InChI=1S/C10H18OS/c1-7-4-5-8(9(11)6-7)10(2,3)12/h7-8,12H,4-6H2,1-3H3
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Synonyms
ValueSource
2-(1-mercapto-1-Methylethyl)-5-methyl-cyclohexanoneHMDB
2-(1-mercapto-1-Methylethyl)-5-methylcyclohexan-1-oneHMDB
2-(1-mercapto-1-Methylethyl)-5-methylcyclohexanoneHMDB
2-(1-mercapto-1-Methylethyl)-5-methylcyclohexanone, 9ciHMDB
5-Methyl-2-(1-methyl-1-sulfanylethyl)cyclohexanoneHMDB
8-mercapto-P-Menthane-3-oneHMDB
8-MercaptomenthoneHMDB
cis-2-(1-mercapto-1-Methylethyl)-5-methylcyclohexan-1-oneHMDB
FEMA 3177HMDB
P-Mentha-8-thiol-3-oneHMDB
P-Menthon-8-thiolHMDB
trans-2-(1-mercapto-1-Methylethyl)-5-methylcyclohexan-1-oneHMDB
5-Methyl-2-(2-sulphanylpropan-2-yl)cyclohexan-1-oneGenerator
Chemical FormulaC10H18OS
Average Molecular Weight186.314
Monoisotopic Molecular Weight186.107835888
IUPAC Name5-methyl-2-(2-sulfanylpropan-2-yl)cyclohexan-1-one
Traditional Name5-methyl-2-(2-sulfanylpropan-2-yl)cyclohexan-1-one
CAS Registry Number38462-22-5
SMILES
CC1CCC(C(=O)C1)C(C)(C)S
InChI Identifier
InChI=1S/C10H18OS/c1-7-4-5-8(9(11)6-7)10(2,3)12/h7-8,12H,4-6H2,1-3H3
InChI KeyRVOKNSFEAOYULQ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentMenthane monoterpenoids
Alternative Parents
Substituents
  • P-menthane monoterpenoid
  • Monocyclic monoterpenoid
  • Cyclic ketone
  • Ketone
  • Alkylthiol
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point56.00 to 62.00 °C. @ 0.10 mm HgThe Good Scents Company Information System
Water Solubility218.4 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.624 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.062 g/LALOGPS
logP4.09ALOGPS
logP2.78ChemAxon
logS-3.5ALOGPS
pKa (Strongest Acidic)9.9ChemAxon
pKa (Strongest Basic)-7.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity54.33 m³·mol⁻¹ChemAxon
Polarizability21.67 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+143.50831661259
DarkChem[M-H]-138.62831661259
DeepCCS[M+H]+146.04530932474
DeepCCS[M-H]-143.46730932474
DeepCCS[M-2H]-178.91630932474
DeepCCS[M+Na]+154.38830932474
AllCCS[M+H]+139.032859911
AllCCS[M+H-H2O]+134.932859911
AllCCS[M+NH4]+142.732859911
AllCCS[M+Na]+143.832859911
AllCCS[M-H]-145.732859911
AllCCS[M+Na-2H]-147.232859911
AllCCS[M+HCOO]-148.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
8-Mercapto-p-menthan-3-oneCC1CCC(C(=O)C1)C(C)(C)S1903.7Standard polar33892256
8-Mercapto-p-menthan-3-oneCC1CCC(C(=O)C1)C(C)(C)S1368.0Standard non polar33892256
8-Mercapto-p-menthan-3-oneCC1CCC(C(=O)C1)C(C)(C)S1346.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
8-Mercapto-p-menthan-3-one,1TMS,isomer #1CC1CCC(C(C)(C)S[Si](C)(C)C)C(=O)C11588.8Semi standard non polar33892256
8-Mercapto-p-menthan-3-one,1TMS,isomer #1CC1CCC(C(C)(C)S[Si](C)(C)C)C(=O)C11683.6Standard non polar33892256
8-Mercapto-p-menthan-3-one,1TMS,isomer #2CC1CCC(C(C)(C)S)=C(O[Si](C)(C)C)C11509.4Semi standard non polar33892256
8-Mercapto-p-menthan-3-one,1TMS,isomer #2CC1CCC(C(C)(C)S)=C(O[Si](C)(C)C)C11529.6Standard non polar33892256
8-Mercapto-p-menthan-3-one,1TMS,isomer #3CC1C=C(O[Si](C)(C)C)C(C(C)(C)S)CC11565.9Semi standard non polar33892256
8-Mercapto-p-menthan-3-one,1TMS,isomer #3CC1C=C(O[Si](C)(C)C)C(C(C)(C)S)CC11531.2Standard non polar33892256
8-Mercapto-p-menthan-3-one,2TMS,isomer #1CC1CCC(C(C)(C)S[Si](C)(C)C)=C(O[Si](C)(C)C)C11660.4Semi standard non polar33892256
8-Mercapto-p-menthan-3-one,2TMS,isomer #1CC1CCC(C(C)(C)S[Si](C)(C)C)=C(O[Si](C)(C)C)C11727.9Standard non polar33892256
8-Mercapto-p-menthan-3-one,2TMS,isomer #2CC1C=C(O[Si](C)(C)C)C(C(C)(C)S[Si](C)(C)C)CC11711.6Semi standard non polar33892256
8-Mercapto-p-menthan-3-one,2TMS,isomer #2CC1C=C(O[Si](C)(C)C)C(C(C)(C)S[Si](C)(C)C)CC11781.2Standard non polar33892256
8-Mercapto-p-menthan-3-one,1TBDMS,isomer #1CC1CCC(C(C)(C)S[Si](C)(C)C(C)(C)C)C(=O)C11858.2Semi standard non polar33892256
8-Mercapto-p-menthan-3-one,1TBDMS,isomer #1CC1CCC(C(C)(C)S[Si](C)(C)C(C)(C)C)C(=O)C11937.3Standard non polar33892256
8-Mercapto-p-menthan-3-one,1TBDMS,isomer #2CC1CCC(C(C)(C)S)=C(O[Si](C)(C)C(C)(C)C)C11763.0Semi standard non polar33892256
8-Mercapto-p-menthan-3-one,1TBDMS,isomer #2CC1CCC(C(C)(C)S)=C(O[Si](C)(C)C(C)(C)C)C11722.0Standard non polar33892256
8-Mercapto-p-menthan-3-one,1TBDMS,isomer #3CC1C=C(O[Si](C)(C)C(C)(C)C)C(C(C)(C)S)CC11797.2Semi standard non polar33892256
8-Mercapto-p-menthan-3-one,1TBDMS,isomer #3CC1C=C(O[Si](C)(C)C(C)(C)C)C(C(C)(C)S)CC11703.1Standard non polar33892256
8-Mercapto-p-menthan-3-one,2TBDMS,isomer #1CC1CCC(C(C)(C)S[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C12156.7Semi standard non polar33892256
8-Mercapto-p-menthan-3-one,2TBDMS,isomer #1CC1CCC(C(C)(C)S[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C12130.5Standard non polar33892256
8-Mercapto-p-menthan-3-one,2TBDMS,isomer #2CC1C=C(O[Si](C)(C)C(C)(C)C)C(C(C)(C)S[Si](C)(C)C(C)(C)C)CC12164.3Semi standard non polar33892256
8-Mercapto-p-menthan-3-one,2TBDMS,isomer #2CC1C=C(O[Si](C)(C)C(C)(C)C)C(C(C)(C)S[Si](C)(C)C(C)(C)C)CC12153.0Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 8-Mercapto-p-menthan-3-one GC-MS (Non-derivatized) - 70eV, Positivesplash10-05xu-9400000000-652c21b9e4f597c261082017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 8-Mercapto-p-menthan-3-one GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 8-Mercapto-p-menthan-3-one GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Mercapto-p-menthan-3-one 10V, Positive-QTOFsplash10-000i-0900000000-a07ef5bada42c6aa17242016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Mercapto-p-menthan-3-one 20V, Positive-QTOFsplash10-014r-9800000000-ac21ebc13ff0de647b7a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Mercapto-p-menthan-3-one 40V, Positive-QTOFsplash10-0pvl-9300000000-da738d609e08a26a95fe2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Mercapto-p-menthan-3-one 10V, Negative-QTOFsplash10-0f79-0900000000-7a38fee200e0f992351c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Mercapto-p-menthan-3-one 20V, Negative-QTOFsplash10-0f79-0900000000-eaf64e34fb31ef137bf92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Mercapto-p-menthan-3-one 40V, Negative-QTOFsplash10-001l-9500000000-457dff758970ab64eb9f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Mercapto-p-menthan-3-one 10V, Positive-QTOFsplash10-0gbi-1900000000-a63c418ded333db5c94e2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Mercapto-p-menthan-3-one 20V, Positive-QTOFsplash10-017j-9400000000-2528635e8a91f37c87fc2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Mercapto-p-menthan-3-one 40V, Positive-QTOFsplash10-0a6u-9000000000-21584b1f0fad14b0db4b2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Mercapto-p-menthan-3-one 10V, Negative-QTOFsplash10-0udi-0900000000-c373c9eea3cebf186f532021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Mercapto-p-menthan-3-one 20V, Negative-QTOFsplash10-000i-0900000000-d4a71d3e5b1eda3ecc022021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Mercapto-p-menthan-3-one 40V, Negative-QTOFsplash10-05p9-5900000000-b7086ca0eeba48ffdb9f2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB016426
KNApSAcK IDNot Available
Chemspider ID55833
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61982
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1005051
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.