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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
Data?1563863006
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

$$$$
Download

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
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
Role
Biological role
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
PropertyValueSource
Water Solubility0.16 g/LALOGPS
logP2.35ALOGPS
logP2.01ChemAxon
logS-3.1ALOGPS
pKa (Strongest Acidic)9.98ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity55.66 m³·mol⁻¹ChemAxon
Polarizability22.49 ųChemAxon
Number of Rings0ChemAxon
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]+145.59131661259
DarkChem[M-H]-138.8331661259
DeepCCS[M+H]+150.66630932474
DeepCCS[M-H]-147.86530932474
DeepCCS[M-2H]-184.25830932474
DeepCCS[M+Na]+159.88630932474
AllCCS[M+H]+141.632859911
AllCCS[M+H-H2O]+138.332859911
AllCCS[M+NH4]+144.632859911
AllCCS[M+Na]+145.532859911
AllCCS[M-H]-147.432859911
AllCCS[M+Na-2H]-149.832859911
AllCCS[M+HCOO]-152.532859911

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. Predicted by Afia on May 17, 2022.3.68 minutes32390414
Predicted by Siyang on May 30, 202211.6534 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.64 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid26.2 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2153.8 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid367.2 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid128.4 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid173.8 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid46.8 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid432.6 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 Acid545.2 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)91.1 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid836.6 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid444.8 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1160.0 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid306.8 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid211.4 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate358.3 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA386.2 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water32.9 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-[(2-Mercapto-1-methylpropyl)thio]-2-butanolCC(O)C(C)SC(C)C(C)S2085.5Standard polar33892256
3-[(2-Mercapto-1-methylpropyl)thio]-2-butanolCC(O)C(C)SC(C)C(C)S1379.5Standard non polar33892256
3-[(2-Mercapto-1-methylpropyl)thio]-2-butanolCC(O)C(C)SC(C)C(C)S1367.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3-[(2-Mercapto-1-methylpropyl)thio]-2-butanol,1TMS,isomer #1CC(S)C(C)SC(C)C(C)O[Si](C)(C)C1507.2Semi standard non polar33892256
3-[(2-Mercapto-1-methylpropyl)thio]-2-butanol,1TMS,isomer #2CC(O)C(C)SC(C)C(C)S[Si](C)(C)C1554.5Semi standard non polar33892256
3-[(2-Mercapto-1-methylpropyl)thio]-2-butanol,2TMS,isomer #1CC(O[Si](C)(C)C)C(C)SC(C)C(C)S[Si](C)(C)C1645.5Semi standard non polar33892256
3-[(2-Mercapto-1-methylpropyl)thio]-2-butanol,2TMS,isomer #1CC(O[Si](C)(C)C)C(C)SC(C)C(C)S[Si](C)(C)C1638.1Standard non polar33892256
3-[(2-Mercapto-1-methylpropyl)thio]-2-butanol,1TBDMS,isomer #1CC(S)C(C)SC(C)C(C)O[Si](C)(C)C(C)(C)C1740.6Semi standard non polar33892256
3-[(2-Mercapto-1-methylpropyl)thio]-2-butanol,1TBDMS,isomer #2CC(O)C(C)SC(C)C(C)S[Si](C)(C)C(C)(C)C1813.4Semi standard non polar33892256
3-[(2-Mercapto-1-methylpropyl)thio]-2-butanol,2TBDMS,isomer #1CC(O[Si](C)(C)C(C)(C)C)C(C)SC(C)C(C)S[Si](C)(C)C(C)(C)C2130.5Semi standard non polar33892256
3-[(2-Mercapto-1-methylpropyl)thio]-2-butanol,2TBDMS,isomer #1CC(O[Si](C)(C)C(C)(C)C)C(C)SC(C)C(C)S[Si](C)(C)C(C)(C)C2114.8Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-[(2-Mercapto-1-methylpropyl)thio]-2-butanol GC-MS (Non-derivatized) - 70eV, Positivesplash10-007a-9500000000-d98ee8776d1b993babcb2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-[(2-Mercapto-1-methylpropyl)thio]-2-butanol GC-MS (1 TMS) - 70eV, Positivesplash10-00di-9410000000-bc54580dfb02723138f82017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-[(2-Mercapto-1-methylpropyl)thio]-2-butanol 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 - 3-[(2-Mercapto-1-methylpropyl)thio]-2-butanol 10V, Positive-QTOFsplash10-00bj-4900000000-58c65fa6aca468adbb632016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-[(2-Mercapto-1-methylpropyl)thio]-2-butanol 20V, Positive-QTOFsplash10-0092-3900000000-06e1b7f5986a46217a3f2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-[(2-Mercapto-1-methylpropyl)thio]-2-butanol 40V, Positive-QTOFsplash10-000i-9300000000-f51a49455fb1622049ac2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-[(2-Mercapto-1-methylpropyl)thio]-2-butanol 10V, Negative-QTOFsplash10-052f-2900000000-ed5664f0b8ebcc0c19c12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-[(2-Mercapto-1-methylpropyl)thio]-2-butanol 20V, Negative-QTOFsplash10-000i-9600000000-17095c978f0c673290ee2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-[(2-Mercapto-1-methylpropyl)thio]-2-butanol 40V, Negative-QTOFsplash10-000i-9100000000-8b00859a11e162c61deb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-[(2-Mercapto-1-methylpropyl)thio]-2-butanol 10V, Positive-QTOFsplash10-0abj-4900000000-9741f6555ea53cac59232021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-[(2-Mercapto-1-methylpropyl)thio]-2-butanol 20V, Positive-QTOFsplash10-059i-9200000000-baa141511b2f3e8a2cc92021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-[(2-Mercapto-1-methylpropyl)thio]-2-butanol 40V, Positive-QTOFsplash10-0bt9-9000000000-813e3d9be361cb5bf1df2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-[(2-Mercapto-1-methylpropyl)thio]-2-butanol 10V, Negative-QTOFsplash10-059i-5900000000-509fdd6154a708817fe32021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-[(2-Mercapto-1-methylpropyl)thio]-2-butanol 20V, Negative-QTOFsplash10-0ab9-9800000000-b90112c74b26fc7375bd2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-[(2-Mercapto-1-methylpropyl)thio]-2-butanol 40V, Negative-QTOFsplash10-0avi-8900000000-def5285f88ff201885912021-09-23Wishart LabView Spectrum
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.. .