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Showing metabocard for 2,3 or 10-Mercaptopinane (HMDB0032377)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:49:28 UTC
Update Date2022-03-07 02:53:20 UTC
HMDB IDHMDB0032377
Secondary Accession Numbers
  • HMDB32377
Metabolite Identification
Common Name2,3 or 10-Mercaptopinane
Description2,3 or 10-Mercaptopinane belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. Based on a literature review a small amount of articles have been published on 2,3 or 10-Mercaptopinane.
Structure
Data?1563862255
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032377 (2,3 or 10-Mercaptopinane)


  Mrv0541 02241221302D          

 11 12  0  0  0  0            999 V2000
   -0.6794   -0.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0474    0.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3651    0.8915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1901    0.8915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6026    0.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1901   -0.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3651   -0.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5437    0.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8897   -0.9746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2189   -1.3620    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6794    0.7073    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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  2 11  1  0  0  0  0
M  END
Download

3D MOL for HMDB0032377 (2,3 or 10-Mercaptopinane)

HMDB0032377
     RDKit          3D
2,3 or 10-Mercaptopinane
 29 30  0  0  0  0  0  0  0  0999 V2000
    1.7671    0.1012    1.7763 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3381    0.2718    0.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5293    1.4507   -0.4096 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4863   -1.0208   -0.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4244   -1.2336   -1.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7404   -0.3173   -1.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2101    1.1262   -1.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0035    0.8977    0.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1511   -0.0406    0.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4626    0.7543    0.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2226   -1.1801    1.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0186    0.4360    2.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7086    0.6411    2.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9944   -0.9793    1.9849 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0042    2.7494   -0.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4813   -1.0738   -0.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4957   -1.9168    0.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0634   -2.2997   -1.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8497   -1.0923   -2.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5286   -0.5193   -2.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7169    1.2615   -1.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0103    1.8650   -1.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1433    1.7765    0.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1792    0.3416    0.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9646    0.6968   -0.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3083    1.8068    0.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1015   -1.0546    1.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4937   -2.1018    0.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3583   -1.3465    1.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  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
  8  2  1  0
  9  6  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  8 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 HMDB0032377 (2,3 or 10-Mercaptopinane)


  Mrv0541 02241221302D          

 11 12  0  0  0  0            999 V2000
   -0.6794   -0.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0474    0.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3651    0.8915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1901    0.8915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6026    0.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1901   -0.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3651   -0.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5437    0.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8897   -0.9746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2189   -1.3620    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6794    0.7073    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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  2 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032377

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)C2CC1C(C)(S)CC2

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

> <INCHI_KEY>
ZPUCQOXKFCVYGL-UHFFFAOYSA-N

> <FORMULA>
C10H18S

> <MOLECULAR_WEIGHT>
170.315

> <EXACT_MASS>
170.112921266

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
20.50398710849156

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,6,6-trimethylbicyclo[3.1.1]heptane-2-thiol

> <ALOGPS_LOGP>
4.34

> <JCHEM_LOGP>
2.9358471699999997

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.929185166156572

> <JCHEM_PKA_STRONGEST_BASIC>
-9.791252968867255

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
51.6814

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.86e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6,6-trimethylbicyclo[3.1.1]heptane-2-thiol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0032377 (2,3 or 10-Mercaptopinane)

HMDB0032377
     RDKit          3D
2,3 or 10-Mercaptopinane
 29 30  0  0  0  0  0  0  0  0999 V2000
    1.7671    0.1012    1.7763 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3381    0.2718    0.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5293    1.4507   -0.4096 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4863   -1.0208   -0.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4244   -1.2336   -1.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7404   -0.3173   -1.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2101    1.1262   -1.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0035    0.8977    0.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1511   -0.0406    0.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4626    0.7543    0.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2226   -1.1801    1.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0186    0.4360    2.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7086    0.6411    2.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9944   -0.9793    1.9849 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0042    2.7494   -0.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4813   -1.0738   -0.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4957   -1.9168    0.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0634   -2.2997   -1.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8497   -1.0923   -2.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5286   -0.5193   -2.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7169    1.2615   -1.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0103    1.8650   -1.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1433    1.7765    0.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1792    0.3416    0.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9646    0.6968   -0.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3083    1.8068    0.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1015   -1.0546    1.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4937   -2.1018    0.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3583   -1.3465    1.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  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
  8  2  1  0
  9  6  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  8 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 HMDB0032377 (2,3 or 10-Mercaptopinane)

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  C   UNK     0      -1.268  -0.659   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.088   0.330   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.682   1.664   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.222   1.664   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.992   0.330   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.222  -1.003   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.682  -1.003   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.015   0.330   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.527  -1.819   0.000  0.00  0.00           C+0
HETATM   10  S   UNK     0       2.275  -2.542   0.000  0.00  0.00           S+0
HETATM   11  C   UNK     0      -1.268   1.320   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7   11                                             
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    9   10                                             
CONECT    7    6    2    8                                                  
CONECT    8    7    3                                                       
CONECT    9    6                                                            
CONECT   10    6                                                            
CONECT   11    2                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   24    0
END
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3D PDB for HMDB0032377 (2,3 or 10-Mercaptopinane)

COMPND    HMDB0032377
HETATM    1  C1  UNL     1       1.767   0.101   1.776  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.338   0.272   0.352  1.00  0.00           C  
HETATM    3  S1  UNL     1       2.529   1.451  -0.410  1.00  0.00           S  
HETATM    4  C3  UNL     1       1.486  -1.021  -0.409  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.424  -1.234  -1.438  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.740  -0.317  -1.311  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.210   1.126  -1.312  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.003   0.898   0.195  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.151  -0.041   0.114  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.463   0.754   0.096  1.00  0.00           C  
HETATM   11  C10 UNL     1      -1.223  -1.180   1.044  1.00  0.00           C  
HETATM   12  H1  UNL     1       1.019   0.436   2.518  1.00  0.00           H  
HETATM   13  H2  UNL     1       2.709   0.641   2.029  1.00  0.00           H  
HETATM   14  H3  UNL     1       1.994  -0.979   1.985  1.00  0.00           H  
HETATM   15  H4  UNL     1       2.004   2.749  -0.403  1.00  0.00           H  
HETATM   16  H5  UNL     1       2.481  -1.074  -0.915  1.00  0.00           H  
HETATM   17  H6  UNL     1       1.496  -1.917   0.280  1.00  0.00           H  
HETATM   18  H7  UNL     1       0.063  -2.300  -1.440  1.00  0.00           H  
HETATM   19  H8  UNL     1       0.850  -1.092  -2.471  1.00  0.00           H  
HETATM   20  H9  UNL     1      -1.529  -0.519  -2.028  1.00  0.00           H  
HETATM   21  H10 UNL     1       0.717   1.261  -1.866  1.00  0.00           H  
HETATM   22  H11 UNL     1      -1.010   1.865  -1.447  1.00  0.00           H  
HETATM   23  H12 UNL     1      -0.143   1.777   0.811  1.00  0.00           H  
HETATM   24  H13 UNL     1      -3.179   0.342   0.845  1.00  0.00           H  
HETATM   25  H14 UNL     1      -2.965   0.697  -0.878  1.00  0.00           H  
HETATM   26  H15 UNL     1      -2.308   1.807   0.338  1.00  0.00           H  
HETATM   27  H16 UNL     1      -2.102  -1.055   1.744  1.00  0.00           H  
HETATM   28  H17 UNL     1      -1.494  -2.102   0.451  1.00  0.00           H  
HETATM   29  H18 UNL     1      -0.358  -1.347   1.691  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    4    8
CONECT    3   15
CONECT    4    5   16   17
CONECT    5    6   18   19
CONECT    6    7    9   20
CONECT    7    8   21   22
CONECT    8    9   23
CONECT    9   10   11
CONECT   10   24   25   26
CONECT   11   27   28   29
END
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SMILES for HMDB0032377 (2,3 or 10-Mercaptopinane)

CC1(C)C2CC1C(C)(S)CC2
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INCHI for HMDB0032377 (2,3 or 10-Mercaptopinane)

InChI=1S/C10H18S/c1-9(2)7-4-5-10(3,11)8(9)6-7/h7-8,11H,4-6H2,1-3H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2,6,6-Trimethyl-bicyclo(3.1.1)heptane-2-thiolHMDB
2,6,6-Trimethyl-bicyclo[3.1.1]heptane-2-thiolHMDB
2,6,6-trimethylbicyclo(3.1.1)Heptane-2-thiolHMDB
2-,3-,10-MercaptopinaneHMDB
2-mercapto-PinaneHMDB
2-MercaptopinaneHMDB
2-PinanethiolHMDB
2-Pinanethiol (6ci,8ci)HMDB
Pinanyl mercaptanHMDB
Chemical FormulaC10H18S
Average Molecular Weight170.315
Monoisotopic Molecular Weight170.112921266
IUPAC Name2,6,6-trimethylbicyclo[3.1.1]heptane-2-thiol
Traditional Name2,6,6-trimethylbicyclo[3.1.1]heptane-2-thiol
CAS Registry Number23832-18-0
SMILES
CC1(C)C2CC1C(C)(S)CC2
InChI Identifier
InChI=1S/C10H18S/c1-9(2)7-4-5-10(3,11)8(9)6-7/h7-8,11H,4-6H2,1-3H3
InChI KeyZPUCQOXKFCVYGL-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentBicyclic monoterpenoids
Alternative Parents
Substituents
  • Pinane monoterpenoid
  • Bicyclic monoterpenoid
  • Alkylthiol
  • Hydrocarbon derivative
  • Organosulfur compound
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic 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 PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0099 g/LALOGPS
logP4.34ALOGPS
logP2.94ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)9.93ChemAxon
pKa (Strongest Basic)-9.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity51.68 m³·mol⁻¹ChemAxon
Polarizability20.5 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]+139.51331661259
DarkChem[M-H]-133.95831661259
DeepCCS[M+H]+140.42230932474
DeepCCS[M-H]-136.59530932474
DeepCCS[M-2H]-173.99930932474
DeepCCS[M+Na]+149.53730932474
AllCCS[M+H]+134.332859911
AllCCS[M+H-H2O]+130.232859911
AllCCS[M+NH4]+138.232859911
AllCCS[M+Na]+139.332859911
AllCCS[M-H]-140.432859911
AllCCS[M+Na-2H]-141.832859911
AllCCS[M+HCOO]-143.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,3 or 10-MercaptopinaneCC1(C)C2CC1C(C)(S)CC21434.7Standard polar33892256
2,3 or 10-MercaptopinaneCC1(C)C2CC1C(C)(S)CC21182.2Standard non polar33892256
2,3 or 10-MercaptopinaneCC1(C)C2CC1C(C)(S)CC21213.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2,3 or 10-Mercaptopinane,1TMS,isomer #1CC1(S[Si](C)(C)C)CCC2CC1C2(C)C1414.4Semi standard non polar33892256
2,3 or 10-Mercaptopinane,1TMS,isomer #1CC1(S[Si](C)(C)C)CCC2CC1C2(C)C1331.6Standard non polar33892256
2,3 or 10-Mercaptopinane,1TBDMS,isomer #1CC1(S[Si](C)(C)C(C)(C)C)CCC2CC1C2(C)C1683.9Semi standard non polar33892256
2,3 or 10-Mercaptopinane,1TBDMS,isomer #1CC1(S[Si](C)(C)C(C)(C)C)CCC2CC1C2(C)C1599.1Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,3 or 10-Mercaptopinane GC-MS (Non-derivatized) - 70eV, Positivesplash10-059i-4900000000-c803f70eb2b21112d9d42017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,3 or 10-Mercaptopinane 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 - 2,3 or 10-Mercaptopinane 10V, Positive-QTOFsplash10-00di-0900000000-266ab295c9faac0aebb52016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3 or 10-Mercaptopinane 20V, Positive-QTOFsplash10-00di-0900000000-4c015c984a18906375f12016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3 or 10-Mercaptopinane 40V, Positive-QTOFsplash10-00dr-0900000000-b6fade1b7157dc8ed7f22016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3 or 10-Mercaptopinane 10V, Negative-QTOFsplash10-014r-0900000000-58840d75168fa536584c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3 or 10-Mercaptopinane 20V, Negative-QTOFsplash10-014r-0900000000-b027e402ea90a461c6f22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3 or 10-Mercaptopinane 40V, Negative-QTOFsplash10-001i-6900000000-a9a2f672bcf385ae2f292016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3 or 10-Mercaptopinane 10V, Negative-QTOFsplash10-014i-0900000000-a408b3cb85c882dcb9a02021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3 or 10-Mercaptopinane 20V, Negative-QTOFsplash10-014i-0900000000-a408b3cb85c882dcb9a02021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3 or 10-Mercaptopinane 40V, Negative-QTOFsplash10-014i-0900000000-a408b3cb85c882dcb9a02021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3 or 10-Mercaptopinane 10V, Positive-QTOFsplash10-00di-0900000000-19d991403563785597482021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3 or 10-Mercaptopinane 20V, Positive-QTOFsplash10-00di-0900000000-4e81aee3a6d1d79cb4152021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3 or 10-Mercaptopinane 40V, Positive-QTOFsplash10-00dr-0900000000-54e52add685c66766d192021-09-23Wishart 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 IDFDB009794
KNApSAcK IDNot Available
Chemspider ID82165
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound90984
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. 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. (). EAFUS: Everything Added to Food in the United States.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.