Showing metabocard for 3-mercaptohexan-1-ol (MMDBc0033452)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:49:13 UTC
Update Date2024-04-30 20:09:39 UTC
Metabolite IDMMDBc0033452
Metabolite Identification
Common Name3-mercaptohexan-1-ol
Description3-Mercapto-1-hexanol, also known as 3-sulfanyl-1-hexanol, belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain. Thus, 3-mercapto-1-hexanol is considered to be a fatty alcohol. 3-Mercapto-1-hexanol is a sulfur tasting compound. 3-Mercapto-1-hexanol has been detected, but not quantified in, fruits. This could make 3-mercapto-1-hexanol a potential biomarker for the consumption of these foods. 3-Mercapto-1-hexanol is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on 3-Mercapto-1-hexanol.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007fa4f44a8c60>


  Mrv0541 02241209212D          

  8  7  0  0  0  0            999 V2000
    1.0721   -1.0721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296   -1.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296   -1.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296   -0.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721    0.1646    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296    0.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4121    0.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296    1.4847    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
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007fa4f44a8c60>

HMDB0040152
     RDKit          3D
3-Mercapto-1-hexanol
 22 21  0  0  0  0  0  0  0  0999 V2000
    3.1683   -0.0935   -0.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7588    0.3778   -0.4130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0523   -0.6348    0.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3750   -0.2184    0.7529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4432    1.3779    1.6049 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2029   -0.1829   -0.5198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6220    0.2433   -0.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4359    0.2981   -1.2631 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8192    0.1005    0.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1716   -1.1949   -0.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6057    0.3418   -1.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2621    0.4958   -1.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7219    1.3666    0.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6417   -0.7213    1.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1089   -1.6028   -0.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8128   -0.9992    1.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5779    1.3724    2.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3042   -1.1990   -0.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7741    0.4570   -1.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5507    1.2656    0.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0400   -0.4729    0.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1718   -0.3769   -1.2266 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
  4  6  1  0
  6  7  1  0
  7  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  4 16  1  0
  5 17  1  0
  6 18  1  0
  6 19  1  0
  7 20  1  0
  7 21  1  0
  8 22  1  0
M  END
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3D SDF for #<Metabolite:0x00007fa4f44a8c60>


  Mrv0541 02241209212D          

  8  7  0  0  0  0            999 V2000
    1.0721   -1.0721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296   -1.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296   -1.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296   -0.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721    0.1646    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296    0.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4121    0.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296    1.4847    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
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033452

> <DATABASE_NAME>
MIME

> <SMILES>
CCCC(S)CCO

> <INCHI_IDENTIFIER>
InChI=1S/C6H14OS/c1-2-3-6(8)4-5-7/h6-8H,2-5H2,1H3

> <INCHI_KEY>
TYZFMFVWHZKYSE-UHFFFAOYSA-N

> <FORMULA>
C6H14OS

> <MOLECULAR_WEIGHT>
134.24

> <EXACT_MASS>
134.07653576

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
15.96473404470777

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-sulfanylhexan-1-ol

> <ALOGPS_LOGP>
2.06

> <JCHEM_LOGP>
1.3825381746666667

> <ALOGPS_LOGS>
-1.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.00248009447285

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.046418413624375

> <JCHEM_PKA_STRONGEST_BASIC>
-2.3882615412357753

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
39.0406

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.40e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-sulfanylhexan-1-ol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00007fa4f44a8c60>

HMDB0040152
     RDKit          3D
3-Mercapto-1-hexanol
 22 21  0  0  0  0  0  0  0  0999 V2000
    3.1683   -0.0935   -0.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7588    0.3778   -0.4130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0523   -0.6348    0.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3750   -0.2184    0.7529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4432    1.3779    1.6049 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2029   -0.1829   -0.5198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6220    0.2433   -0.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4359    0.2981   -1.2631 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8192    0.1005    0.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1716   -1.1949   -0.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6057    0.3418   -1.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2621    0.4958   -1.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7219    1.3666    0.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6417   -0.7213    1.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1089   -1.6028   -0.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8128   -0.9992    1.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5779    1.3724    2.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3042   -1.1990   -0.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7741    0.4570   -1.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5507    1.2656    0.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0400   -0.4729    0.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1718   -0.3769   -1.2266 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
  4  6  1  0
  6  7  1  0
  7  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  4 16  1  0
  5 17  1  0
  6 18  1  0
  6 19  1  0
  7 20  1  0
  7 21  1  0
  8 22  1  0
M  END
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PDB for #<Metabolite:0x00007fa4f44a8c60>

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  O   UNK     0       2.001  -2.001   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.615  -2.771   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.615  -2.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.615  -0.461   0.000  0.00  0.00           C+0
HETATM    5  S   UNK     0      -2.001   0.307   0.000  0.00  0.00           S+0
HETATM    6  C   UNK     0       0.615   0.307   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.769   1.847   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.615   2.771   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
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3D PDB for #<Metabolite:0x00007fa4f44a8c60>

COMPND    HMDB0040152
HETATM    1  C1  UNL     1       3.168  -0.093  -0.660  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.759   0.378  -0.413  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.052  -0.635   0.466  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.375  -0.218   0.753  1.00  0.00           C  
HETATM    5  S1  UNL     1      -0.443   1.378   1.605  1.00  0.00           S  
HETATM    6  C5  UNL     1      -1.203  -0.183  -0.520  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.622   0.243  -0.150  1.00  0.00           C  
HETATM    8  O1  UNL     1      -3.436   0.298  -1.263  1.00  0.00           O  
HETATM    9  H1  UNL     1       3.819   0.100   0.220  1.00  0.00           H  
HETATM   10  H2  UNL     1       3.172  -1.195  -0.809  1.00  0.00           H  
HETATM   11  H3  UNL     1       3.606   0.342  -1.596  1.00  0.00           H  
HETATM   12  H4  UNL     1       1.262   0.496  -1.399  1.00  0.00           H  
HETATM   13  H5  UNL     1       1.722   1.367   0.084  1.00  0.00           H  
HETATM   14  H6  UNL     1       1.642  -0.721   1.400  1.00  0.00           H  
HETATM   15  H7  UNL     1       1.109  -1.603  -0.049  1.00  0.00           H  
HETATM   16  H8  UNL     1      -0.813  -0.999   1.408  1.00  0.00           H  
HETATM   17  H9  UNL     1      -1.578   1.372   2.453  1.00  0.00           H  
HETATM   18  H10 UNL     1      -1.304  -1.199  -0.954  1.00  0.00           H  
HETATM   19  H11 UNL     1      -0.774   0.457  -1.295  1.00  0.00           H  
HETATM   20  H12 UNL     1      -2.551   1.266   0.295  1.00  0.00           H  
HETATM   21  H13 UNL     1      -3.040  -0.473   0.569  1.00  0.00           H  
HETATM   22  H14 UNL     1      -4.172  -0.377  -1.227  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3   12   13
CONECT    3    4   14   15
CONECT    4    5    6   16
CONECT    5   17
CONECT    6    7   18   19
CONECT    7    8   20   21
CONECT    8   22
END
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SMILES for #<Metabolite:0x00007fa4f44a8c60>

CCCC(S)CCO
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INCHI for #<Metabolite:0x00007fa4f44a8c60>

InChI=1S/C6H14OS/c1-2-3-6(8)4-5-7/h6-8H,2-5H2,1H3
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Synonyms
ValueSource
3-Mercaptohexan-1-olChEBI
3-Sulfanyl-1-hexanolChEBI
3-Sulphanylhexan-1-olChEBI
3-Sulphanyl-1-hexanolGenerator
3-Sulfanylhexan-1-olGenerator
3-mercapto Hexan-1-olHMDB
3-MercaptohexanolHMDB
FEMA 3850HMDB
3-Mercapto-1-hexanolChEBI
Molecular FormulaC6H14OS
Average Mass134.24
Monoisotopic Mass134.07653576
IUPAC Name3-sulfanylhexan-1-ol
Traditional Name3-sulfanylhexan-1-ol
CAS Registry Number51755-83-0
SMILES
CCCC(S)CCO
InChI Identifier
InChI=1S/C6H14OS/c1-2-3-6(8)4-5-7/h6-8H,2-5H2,1H3
InChI KeyTYZFMFVWHZKYSE-UHFFFAOYSA-N