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Showing metabocard for (+/-)-2,8-Epithio-cis-p-menthane (HMDB0032251)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:48:44 UTC
Update Date2022-03-07 02:53:17 UTC
HMDB IDHMDB0032251
Secondary Accession Numbers
  • HMDB32251
Metabolite Identification
Common Name(+/-)-2,8-Epithio-cis-p-menthane
Description(+/-)-2,8-Epithio-cis-p-menthane belongs to the class of organic compounds known as thiepanes. These are organic compounds containing a heptane ring in which one carbon atom is replaced by a sulfur atom. Based on a literature review very few articles have been published on (+/-)-2,8-Epithio-cis-p-menthane.
Structure
Data?1563862238
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032251 ((+/-)-2,8-Epithio-cis-p-menthane)


  Mrv0541 02241221232D          

 11 12  0  0  0  0            999 V2000
    0.1154   -1.5842    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7137   -1.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0227   -0.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4821   -0.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6168   -0.8972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5539   -0.8972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5977    0.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0517   -1.3107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9184   -0.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2704   -1.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5787   -2.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  3  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
M  END
Download

3D MOL for HMDB0032251 ((+/-)-2,8-Epithio-cis-p-menthane)

HMDB0032251
     RDKit          3D
(+/-)-2,8-Epithio-cis-p-menthane
 29 30  0  0  0  0  0  0  0  0999 V2000
    2.9863    0.0874   -0.5319 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8759    0.6592    0.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3642   -0.3034    1.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2466   -1.1717    0.9151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5656   -0.7515   -0.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2467   -0.0609   -1.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8154    1.1713   -0.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6580    1.7463    0.3164 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6679    0.2298    0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4906    0.4602   -1.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4599   -0.1116    1.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9570   -1.0233   -0.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9938    0.3825   -0.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9245    0.4867   -1.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3036    1.5678    0.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1031    0.2783    2.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2386   -0.9421    1.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6315   -2.2159    0.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4350   -1.3084    1.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0520   -1.6388   -0.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3375    0.1912   -2.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1124   -0.7219   -1.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1988    1.9177   -1.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5648   -0.4733   -1.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5017    0.8626   -0.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0419    1.2701   -1.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2218    0.5107    2.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5453    0.1070    1.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4563   -1.2060    1.5404 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
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  7  2  1  0
  9  5  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
 10 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
M  END
Download

3D SDF for HMDB0032251 ((+/-)-2,8-Epithio-cis-p-menthane)


  Mrv0541 02241221232D          

 11 12  0  0  0  0            999 V2000
    0.1154   -1.5842    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7137   -1.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0227   -0.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4821   -0.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6168   -0.8972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5539   -0.8972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5977    0.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0517   -1.3107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9184   -0.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2704   -1.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5787   -2.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  3  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032251

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CCC2CC1SC2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C10H18S/c1-7-4-5-8-6-9(7)11-10(8,2)3/h7-9H,4-6H2,1-3H3

> <INCHI_KEY>
FAXNZPOZWCWYBD-UHFFFAOYSA-N

> <FORMULA>
C10H18S

> <MOLECULAR_WEIGHT>
170.315

> <EXACT_MASS>
170.112921266

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
20.34526746824794

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,7,7-trimethyl-6-thiabicyclo[3.2.1]octane

> <ALOGPS_LOGP>
3.85

> <JCHEM_LOGP>
3.0129560093333327

> <ALOGPS_LOGS>
-4.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
51.8195

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,7,7-trimethyl-6-thiabicyclo[3.2.1]octane

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0032251 ((+/-)-2,8-Epithio-cis-p-menthane)

HMDB0032251
     RDKit          3D
(+/-)-2,8-Epithio-cis-p-menthane
 29 30  0  0  0  0  0  0  0  0999 V2000
    2.9863    0.0874   -0.5319 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8759    0.6592    0.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3642   -0.3034    1.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2466   -1.1717    0.9151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5656   -0.7515   -0.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2467   -0.0609   -1.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8154    1.1713   -0.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6580    1.7463    0.3164 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6679    0.2298    0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4906    0.4602   -1.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4599   -0.1116    1.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9570   -1.0233   -0.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9938    0.3825   -0.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9245    0.4867   -1.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3036    1.5678    0.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1031    0.2783    2.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2386   -0.9421    1.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6315   -2.2159    0.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4350   -1.3084    1.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0520   -1.6388   -0.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3375    0.1912   -2.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1124   -0.7219   -1.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1988    1.9177   -1.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5648   -0.4733   -1.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5017    0.8626   -0.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0419    1.2701   -1.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2218    0.5107    2.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5453    0.1070    1.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4563   -1.2060    1.5404 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
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  7  2  1  0
  9  5  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
 10 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
M  END
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PDB for HMDB0032251 ((+/-)-2,8-Epithio-cis-p-menthane)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  S   UNK     0       0.215  -2.957   0.000  0.00  0.00           S+0
HETATM    2  C   UNK     0       1.332  -2.279   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.909  -1.003   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.900  -0.211   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.151  -1.675   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.901  -1.675   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.982   0.028   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.830  -2.447   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.581  -0.975   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.371  -3.495   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.080  -3.888   0.000  0.00  0.00           C+0
CONECT    1    2    5                                                       
CONECT    2    1    3   10   11                                             
CONECT    3    2    4    9                                                  
CONECT    4    3    5                                                       
CONECT    5    4    1    6                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8    3                                                       
CONECT   10    2                                                            
CONECT   11    2                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   24    0
END
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3D PDB for HMDB0032251 ((+/-)-2,8-Epithio-cis-p-menthane)

COMPND    HMDB0032251
HETATM    1  C1  UNL     1       2.986   0.087  -0.532  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.876   0.659   0.326  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.364  -0.303   1.328  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.247  -1.172   0.915  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.566  -0.751  -0.237  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.247  -0.061  -1.299  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.815   1.171  -0.609  1.00  0.00           C  
HETATM    8  S1  UNL     1      -0.658   1.746   0.316  1.00  0.00           S  
HETATM    9  C8  UNL     1      -1.668   0.230   0.086  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.491   0.460  -1.162  1.00  0.00           C  
HETATM   11  C10 UNL     1      -2.460  -0.112   1.285  1.00  0.00           C  
HETATM   12  H1  UNL     1       2.957  -1.023  -0.567  1.00  0.00           H  
HETATM   13  H2  UNL     1       3.994   0.383  -0.154  1.00  0.00           H  
HETATM   14  H3  UNL     1       2.924   0.487  -1.584  1.00  0.00           H  
HETATM   15  H4  UNL     1       2.304   1.568   0.842  1.00  0.00           H  
HETATM   16  H5  UNL     1       1.103   0.278   2.261  1.00  0.00           H  
HETATM   17  H6  UNL     1       2.239  -0.942   1.654  1.00  0.00           H  
HETATM   18  H7  UNL     1       0.632  -2.216   0.716  1.00  0.00           H  
HETATM   19  H8  UNL     1      -0.435  -1.308   1.804  1.00  0.00           H  
HETATM   20  H9  UNL     1      -1.052  -1.639  -0.691  1.00  0.00           H  
HETATM   21  H10 UNL     1      -0.338   0.191  -2.187  1.00  0.00           H  
HETATM   22  H11 UNL     1       1.112  -0.722  -1.534  1.00  0.00           H  
HETATM   23  H12 UNL     1       1.199   1.918  -1.291  1.00  0.00           H  
HETATM   24  H13 UNL     1      -2.565  -0.473  -1.763  1.00  0.00           H  
HETATM   25  H14 UNL     1      -3.502   0.863  -0.887  1.00  0.00           H  
HETATM   26  H15 UNL     1      -2.042   1.270  -1.805  1.00  0.00           H  
HETATM   27  H16 UNL     1      -2.222   0.511   2.170  1.00  0.00           H  
HETATM   28  H17 UNL     1      -3.545   0.107   1.059  1.00  0.00           H  
HETATM   29  H18 UNL     1      -2.456  -1.206   1.540  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    7   15
CONECT    3    4   16   17
CONECT    4    5   18   19
CONECT    5    6    9   20
CONECT    6    7   21   22
CONECT    7    8   23
CONECT    8    9
CONECT    9   10   11
CONECT   10   24   25   26
CONECT   11   27   28   29
END
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SMILES for HMDB0032251 ((+/-)-2,8-Epithio-cis-p-menthane)

CC1CCC2CC1SC2(C)C
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INCHI for HMDB0032251 ((+/-)-2,8-Epithio-cis-p-menthane)

InChI=1S/C10H18S/c1-7-4-5-8-6-9(7)11-10(8,2)3/h7-9H,4-6H2,1-3H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2,8-Epithio-p-menthaneHMDB
4,7,7-Trimethyl-6-thiabicyclo(3.2.1)octaneHMDB
4,7,7-Trimethyl-6-thiabicyclo[3.2.1]octaneHMDB
4,7,7-Trimethyl-endo-6-thiabicyclo(3.2.1)octaneHMDB
exo-(-)-4,7,7-Trimethyl-6-thiabicyclo(3.2.1)octaneHMDB
Chemical FormulaC10H18S
Average Molecular Weight170.315
Monoisotopic Molecular Weight170.112921266
IUPAC Name4,7,7-trimethyl-6-thiabicyclo[3.2.1]octane
Traditional Name4,7,7-trimethyl-6-thiabicyclo[3.2.1]octane
CAS Registry Number68398-18-5
SMILES
CC1CCC2CC1SC2(C)C
InChI Identifier
InChI=1S/C10H18S/c1-7-4-5-8-6-9(7)11-10(8,2)3/h7-9H,4-6H2,1-3H3
InChI KeyFAXNZPOZWCWYBD-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as thiepanes. These are organic compounds containing a heptane ring in which one carbon atom is replaced by a sulfur atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassThiepanes
Sub ClassNot Available
Direct ParentThiepanes
Alternative Parents
Substituents
  • Thiepane
  • Thiolane
  • Dialkylthioether
  • Thioether
  • Hydrocarbon derivative
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
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
Water Solubility0.012 g/LALOGPS
logP3.85ALOGPS
logP3.01ChemAxon
logS-4.2ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity51.82 m³·mol⁻¹ChemAxon
Polarizability20.35 ųChemAxon
Number of Rings2ChemAxon
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]+139.40831661259
DarkChem[M-H]-133.71531661259
DeepCCS[M+H]+139.3830932474
DeepCCS[M-H]-135.74830932474
DeepCCS[M-2H]-173.05530932474
DeepCCS[M+Na]+148.51530932474
AllCCS[M+H]+135.132859911
AllCCS[M+H-H2O]+130.832859911
AllCCS[M+NH4]+139.032859911
AllCCS[M+Na]+140.132859911
AllCCS[M-H]-143.732859911
AllCCS[M+Na-2H]-145.032859911
AllCCS[M+HCOO]-146.432859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
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. 4.3 minutes32390414
Predicted by Siyang on May 30, 202216.7314 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.16 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid24.3 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2308.9 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid606.2 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid215.1 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid356.6 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid206.8 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid642.3 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid705.8 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)120.6 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1252.2 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid539.6 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1312.8 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid412.3 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid382.0 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate500.7 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA609.9 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water31.4 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(+/-)-2,8-Epithio-cis-p-menthaneCC1CCC2CC1SC2(C)C1569.5Standard polar33892256
(+/-)-2,8-Epithio-cis-p-menthaneCC1CCC2CC1SC2(C)C1245.1Standard non polar33892256
(+/-)-2,8-Epithio-cis-p-menthaneCC1CCC2CC1SC2(C)C1256.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (+/-)-2,8-Epithio-cis-p-menthane GC-MS (Non-derivatized) - 70eV, Positivesplash10-056r-6900000000-8b2b9ed2c8da05e5a4042017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (+/-)-2,8-Epithio-cis-p-menthane GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (+/-)-2,8-Epithio-cis-p-menthane 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 - (+/-)-2,8-Epithio-cis-p-menthane 10V, Positive-QTOFsplash10-00di-0900000000-d1ab69fccb6166c355db2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-2,8-Epithio-cis-p-menthane 20V, Positive-QTOFsplash10-05fr-9800000000-35e2bdf5c3c63aca49082016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-2,8-Epithio-cis-p-menthane 40V, Positive-QTOFsplash10-0gbd-9300000000-6abb270d4ad66f638ace2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-2,8-Epithio-cis-p-menthane 10V, Negative-QTOFsplash10-014i-1900000000-5483ae73e24974f6788f2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-2,8-Epithio-cis-p-menthane 20V, Negative-QTOFsplash10-014i-2900000000-ed78fc6c65be44cad4352016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-2,8-Epithio-cis-p-menthane 40V, Negative-QTOFsplash10-00gi-9000000000-71f2f10daf91cddaa1d12016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-2,8-Epithio-cis-p-menthane 10V, Negative-QTOFsplash10-014i-0900000000-a408b3cb85c882dcb9a02021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-2,8-Epithio-cis-p-menthane 20V, Negative-QTOFsplash10-014i-0900000000-06181445d374cd1d8f492021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-2,8-Epithio-cis-p-menthane 40V, Negative-QTOFsplash10-014i-0900000000-e383d2b9396b4abf9f4e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-2,8-Epithio-cis-p-menthane 10V, Positive-QTOFsplash10-00di-1900000000-610ee73f2526076a1fe32021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-2,8-Epithio-cis-p-menthane 20V, Positive-QTOFsplash10-05fs-9800000000-623af0f803e1d56ef42e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-2,8-Epithio-cis-p-menthane 40V, Positive-QTOFsplash10-0007-9100000000-8a0e5367863145910adc2021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • 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 IDFDB009359
KNApSAcK IDNot Available
Chemspider ID98299
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound109332
PDB IDNot Available
ChEBI IDNot Available
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. (). EAFUS: Everything Added to Food in the United States.. .