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Showing metabocard for 3-[(2-Mercapto-1-methylpropyl)thio]-2-butanol (HMDB0037295)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:32:06 UTC
Update Date2022-03-07 02:55:16 UTC
HMDB IDHMDB0037295
Secondary Accession Numbers
  • HMDB37295
Metabolite Identification
Common Name3-[(2-Mercapto-1-methylpropyl)thio]-2-butanol
Description3-[(2-Mercapto-1-methylpropyl)thio]-2-butanol belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl). 3-[(2-Mercapto-1-methylpropyl)thio]-2-butanol is a burnt, fatty, and meaty tasting compound. Based on a literature review very few articles have been published on 3-[(2-Mercapto-1-methylpropyl)thio]-2-butanol.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0037295 (3-[(2-Mercapto-1-methylpropyl)thio]-2-butanol)

  Mrv0541 05061309412D          

 11 10  0  0  0  0            999 V2000
   -1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204   -0.1105    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  4  1  0  0  0  0
  8  6  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  0  0  0  0
M  END
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3D MOL for HMDB0037295 (3-[(2-Mercapto-1-methylpropyl)thio]-2-butanol)

HMDB0037295
     RDKit          3D
3-[(2-Mercapto-1-methylpropyl)thio]-2-butanol
 29 28  0  0  0  0  0  0  0  0999 V2000
   -3.2514    0.2674    1.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -0.9145    0.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3928   -1.8863    1.4285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3182   -0.5825   -0.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5915    0.4029   -1.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0046   -0.1468    0.8422 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5377    0.2178   -0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4129    1.4633   -0.8239 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6951    0.2362    0.9466 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8233   -1.1270    1.6280 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2632    0.6204    0.1948 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7027    0.9687    0.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5797    0.7798    1.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1210   -0.1412    1.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2921   -1.3445   -0.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1958   -2.3815    1.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0153   -1.5472   -0.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8713    1.3967   -0.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7512    0.4165   -2.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4563    0.0018   -1.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7803   -0.6266   -0.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4299    1.9315   -0.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1579    2.2453   -0.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4790    1.2119   -1.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4408    0.9525    1.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6341   -1.0280    2.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8778   -1.4939    2.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2212   -1.8174    0.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3815    1.9245   -0.2694 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
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  3 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  5 20  1  0
  7 21  1  0
  8 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 10 28  1  0
 11 29  1  0
M  END
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3D SDF for HMDB0037295 (3-[(2-Mercapto-1-methylpropyl)thio]-2-butanol)

  Mrv0541 05061309412D          

 11 10  0  0  0  0            999 V2000
   -1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204   -0.1105    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  4  1  0  0  0  0
  8  6  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037295

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(O)C(C)SC(C)C(C)S

> <INCHI_IDENTIFIER>
InChI=1S/C8H18OS2/c1-5(9)7(3)11-8(4)6(2)10/h5-10H,1-4H3

> <INCHI_KEY>
PHLKBLKTWMSFGF-UHFFFAOYSA-N

> <FORMULA>
C8H18OS2

> <MOLECULAR_WEIGHT>
194.358

> <EXACT_MASS>
194.079906578

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
22.487020399197068

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(3-sulfanylbutan-2-yl)sulfanyl]butan-2-ol

> <ALOGPS_LOGP>
2.35

> <JCHEM_LOGP>
2.0082939606666663

> <ALOGPS_LOGS>
-3.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.92499306250912

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.979666053864516

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8324600227382364

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
55.6571

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.58e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(3-sulfanylbutan-2-yl)sulfanyl]butan-2-ol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0037295 (3-[(2-Mercapto-1-methylpropyl)thio]-2-butanol)

HMDB0037295
     RDKit          3D
3-[(2-Mercapto-1-methylpropyl)thio]-2-butanol
 29 28  0  0  0  0  0  0  0  0999 V2000
   -3.2514    0.2674    1.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -0.9145    0.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3928   -1.8863    1.4285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3182   -0.5825   -0.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5915    0.4029   -1.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0046   -0.1468    0.8422 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5377    0.2178   -0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4129    1.4633   -0.8239 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6951    0.2362    0.9466 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8233   -1.1270    1.6280 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2632    0.6204    0.1948 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7027    0.9687    0.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5797    0.7798    1.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1210   -0.1412    1.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2921   -1.3445   -0.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1958   -2.3815    1.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0153   -1.5472   -0.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8713    1.3967   -0.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7512    0.4165   -2.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4563    0.0018   -1.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7803   -0.6266   -0.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4299    1.9315   -0.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1579    2.2453   -0.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4790    1.2119   -1.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4408    0.9525    1.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6341   -1.0280    2.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8778   -1.4939    2.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2212   -1.8174    0.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3815    1.9245   -0.2694 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
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  3 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  5 20  1  0
  7 21  1  0
  8 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 10 28  1  0
 11 29  1  0
M  END
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PDB for HMDB0037295 (3-[(2-Mercapto-1-methylpropyl)thio]-2-butanol)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -3.644   2.104   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.358   2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.976   3.644   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.691   3.644   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.310   1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.025   1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.976   2.104   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.691   2.104   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.310  -0.206   0.000  0.00  0.00           O+0
HETATM   10  S   UNK     0       3.025  -0.206   0.000  0.00  0.00           S+0
HETATM   11  S   UNK     0       0.357   1.334   0.000  0.00  0.00           S+0
CONECT    1    5                                                            
CONECT    2    6                                                            
CONECT    3    7                                                            
CONECT    4    8                                                            
CONECT    5    1    7    9                                                  
CONECT    6    2    8   10                                                  
CONECT    7    3    5   11                                                  
CONECT    8    4    6   11                                                  
CONECT    9    5                                                            
CONECT   10    6                                                            
CONECT   11    7    8                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
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3D PDB for HMDB0037295 (3-[(2-Mercapto-1-methylpropyl)thio]-2-butanol)

COMPND    HMDB0037295
HETATM    1  C1  UNL     1      -3.251   0.267   1.097  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.600  -0.915   0.456  1.00  0.00           C  
HETATM    3  O1  UNL     1      -2.393  -1.886   1.428  1.00  0.00           O  
HETATM    4  C3  UNL     1      -1.318  -0.583  -0.275  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.591   0.403  -1.356  1.00  0.00           C  
HETATM    6  S1  UNL     1       0.005  -0.147   0.842  1.00  0.00           S  
HETATM    7  C5  UNL     1       1.538   0.218  -0.024  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.413   1.463  -0.824  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.695   0.236   0.947  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.823  -1.127   1.628  1.00  0.00           C  
HETATM   11  S2  UNL     1       4.263   0.620   0.195  1.00  0.00           S  
HETATM   12  H1  UNL     1      -3.703   0.969   0.353  1.00  0.00           H  
HETATM   13  H2  UNL     1      -2.580   0.780   1.819  1.00  0.00           H  
HETATM   14  H3  UNL     1      -4.121  -0.141   1.682  1.00  0.00           H  
HETATM   15  H4  UNL     1      -3.292  -1.344  -0.292  1.00  0.00           H  
HETATM   16  H5  UNL     1      -3.196  -2.382   1.672  1.00  0.00           H  
HETATM   17  H6  UNL     1      -1.015  -1.547  -0.780  1.00  0.00           H  
HETATM   18  H7  UNL     1      -1.871   1.397  -0.956  1.00  0.00           H  
HETATM   19  H8  UNL     1      -0.751   0.416  -2.078  1.00  0.00           H  
HETATM   20  H9  UNL     1      -2.456   0.002  -1.961  1.00  0.00           H  
HETATM   21  H10 UNL     1       1.780  -0.627  -0.736  1.00  0.00           H  
HETATM   22  H11 UNL     1       0.430   1.932  -0.607  1.00  0.00           H  
HETATM   23  H12 UNL     1       2.158   2.245  -0.546  1.00  0.00           H  
HETATM   24  H13 UNL     1       1.479   1.212  -1.905  1.00  0.00           H  
HETATM   25  H14 UNL     1       2.441   0.953   1.753  1.00  0.00           H  
HETATM   26  H15 UNL     1       3.634  -1.028   2.393  1.00  0.00           H  
HETATM   27  H16 UNL     1       1.878  -1.494   2.031  1.00  0.00           H  
HETATM   28  H17 UNL     1       3.221  -1.817   0.827  1.00  0.00           H  
HETATM   29  H18 UNL     1       4.381   1.925  -0.269  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    4   15
CONECT    3   16
CONECT    4    5    6   17
CONECT    5   18   19   20
CONECT    6    7
CONECT    7    8    9   21
CONECT    8   22   23   24
CONECT    9   10   11   25
CONECT   10   26   27   28
CONECT   11   29
END
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SMILES for HMDB0037295 (3-[(2-Mercapto-1-methylpropyl)thio]-2-butanol)

CC(O)C(C)SC(C)C(C)S
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INCHI for HMDB0037295 (3-[(2-Mercapto-1-methylpropyl)thio]-2-butanol)

InChI=1S/C8H18OS2/c1-5(9)7(3)11-8(4)6(2)10/h5-10H,1-4H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
3-((2-mercapto-1-Methylpropyl)thio)-2-butanolHMDB
a-Methyl-b-mercaptopropyl-a'-methyl-b'-hydroxypropyl sulfideHMDB
FEMA 3509HMDB
3-[(3-Sulphanylbutan-2-yl)sulphanyl]butan-2-olGenerator
Chemical FormulaC8H18OS2
Average Molecular Weight194.358
Monoisotopic Molecular Weight194.079906578
IUPAC Name3-[(3-sulfanylbutan-2-yl)sulfanyl]butan-2-ol
Traditional Name3-[(3-sulfanylbutan-2-yl)sulfanyl]butan-2-ol
CAS Registry Number54957-02-7
SMILES
CC(O)C(C)SC(C)C(C)S
InChI Identifier
InChI=1S/C8H18OS2/c1-5(9)7(3)11-8(4)6(2)10/h5-10H,1-4H3
InChI KeyPHLKBLKTWMSFGF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl).
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassAlcohols and polyols
Direct ParentSecondary alcohols
Alternative Parents
Substituents
  • Secondary alcohol
  • Dialkylthioether
  • Sulfenyl compound
  • Thioether
  • Alkylthiol
  • Hydrocarbon derivative
  • Organosulfur compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point85.00 to 88.00 °C. @ 0.40 mm HgThe Good Scents Company Information System
Water Solubility828.9 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.127 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB016314
KNApSAcK IDNot Available
Chemspider ID55927
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound62090
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1036581
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .