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Showing metabocard for R-3-(Methylthio)-1-hexanol (HMDB0040153)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:41:50 UTC
Update Date2023-02-21 17:27:46 UTC
HMDB IDHMDB0040153
Secondary Accession Numbers
  • HMDB40153
Metabolite Identification
Common NameR-3-(Methylthio)-1-hexanol
DescriptionR-3-(Methylthio)-1-hexanol belongs to the class of organic compounds known as dialkylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two alkyl groups. R-3-(Methylthio)-1-hexanol is a green, leafy, and melon tasting compound. Based on a literature review very few articles have been published on R-3-(Methylthio)-1-hexanol.
Structure
Data?1677000466
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040153 (R-3-(Methylthio)-1-hexanol)

  Mrv0541 02241210032D          

  9  8  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
    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
   -1.0721    0.1646    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721    0.9896    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  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
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3D MOL for HMDB0040153 (R-3-(Methylthio)-1-hexanol)

HMDB0040153
     RDKit          3D
R-3-(Methylthio)-1-hexanol
 25 24  0  0  0  0  0  0  0  0999 V2000
    3.1684   -0.5930   -0.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7823   -0.0553   -0.7441 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8471   -0.5346    0.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5350   -0.0669    0.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6147    1.4186    0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0251    1.9183   -0.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9530    3.3131   -0.2421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7539   -0.7894    1.2000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8797   -2.5928    0.9024 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5584   -0.0676    0.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9926   -1.6715   -0.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8698   -0.5086   -1.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7974    1.0560   -0.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4640   -0.3250   -1.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2261   -0.0505    1.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9276   -1.6261    0.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8289   -0.4493   -0.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0058    1.8499   -0.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2484    1.9045    0.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6917    1.6085    0.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4297    1.5045   -1.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0362    3.6356   -0.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0506   -2.9227    0.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7185   -3.1585    1.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8622   -2.7972    0.4343 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
  4  8  1  0
  8  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  9 23  1  0
  9 24  1  0
  9 25  1  0
M  END
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3D SDF for HMDB0040153 (R-3-(Methylthio)-1-hexanol)

  Mrv0541 02241210032D          

  9  8  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
    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
   -1.0721    0.1646    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721    0.9896    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  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040153

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC(CCO)SC

> <INCHI_IDENTIFIER>
InChI=1S/C7H16OS/c1-3-4-7(9-2)5-6-8/h7-8H,3-6H2,1-2H3

> <INCHI_KEY>
JSASXSHMJYRPCM-UHFFFAOYSA-N

> <FORMULA>
C7H16OS

> <MOLECULAR_WEIGHT>
148.266

> <EXACT_MASS>
148.092185824

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
17.80072111731501

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(methylsulfanyl)hexan-1-ol

> <ALOGPS_LOGP>
2.41

> <JCHEM_LOGP>
1.7695473846666667

> <ALOGPS_LOGS>
-2.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.938141929834607

> <JCHEM_PKA_STRONGEST_BASIC>
-2.3884567198903417

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
43.6916

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.36e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(methylsulfanyl)hexan-1-ol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0040153 (R-3-(Methylthio)-1-hexanol)

HMDB0040153
     RDKit          3D
R-3-(Methylthio)-1-hexanol
 25 24  0  0  0  0  0  0  0  0999 V2000
    3.1684   -0.5930   -0.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7823   -0.0553   -0.7441 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8471   -0.5346    0.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5350   -0.0669    0.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6147    1.4186    0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0251    1.9183   -0.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9530    3.3131   -0.2421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7539   -0.7894    1.2000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8797   -2.5928    0.9024 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5584   -0.0676    0.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9926   -1.6715   -0.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8698   -0.5086   -1.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7974    1.0560   -0.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4640   -0.3250   -1.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2261   -0.0505    1.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9276   -1.6261    0.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8289   -0.4493   -0.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0058    1.8499   -0.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2484    1.9045    0.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6917    1.6085    0.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4297    1.5045   -1.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0362    3.6356   -0.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0506   -2.9227    0.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7185   -3.1585    1.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8622   -2.7972    0.4343 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
  4  8  1  0
  8  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  9 23  1  0
  9 24  1  0
  9 25  1  0
M  END
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PDB for HMDB0040153 (R-3-(Methylthio)-1-hexanol)

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  C   UNK     0       0.615   0.307   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.769   1.847   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.615   2.771   0.000  0.00  0.00           C+0
HETATM    8  S   UNK     0      -2.001   0.307   0.000  0.00  0.00           S+0
HETATM    9  C   UNK     0      -2.001   1.847   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    4    9                                                       
CONECT    9    8                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
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3D PDB for HMDB0040153 (R-3-(Methylthio)-1-hexanol)

COMPND    HMDB0040153
HETATM    1  C1  UNL     1       3.168  -0.593  -0.413  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.782  -0.055  -0.744  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.847  -0.535   0.336  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.535  -0.067   0.070  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.615   1.419   0.030  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.025   1.918  -0.232  1.00  0.00           C  
HETATM    7  O1  UNL     1      -1.953   3.313  -0.242  1.00  0.00           O  
HETATM    8  S1  UNL     1      -1.754  -0.789   1.200  1.00  0.00           S  
HETATM    9  C7  UNL     1      -1.880  -2.593   0.902  1.00  0.00           C  
HETATM   10  H1  UNL     1       3.558  -0.068   0.469  1.00  0.00           H  
HETATM   11  H2  UNL     1       2.993  -1.672  -0.140  1.00  0.00           H  
HETATM   12  H3  UNL     1       3.870  -0.509  -1.242  1.00  0.00           H  
HETATM   13  H4  UNL     1       1.797   1.056  -0.685  1.00  0.00           H  
HETATM   14  H5  UNL     1       1.464  -0.325  -1.760  1.00  0.00           H  
HETATM   15  H6  UNL     1       1.226  -0.050   1.285  1.00  0.00           H  
HETATM   16  H7  UNL     1       0.928  -1.626   0.517  1.00  0.00           H  
HETATM   17  H8  UNL     1      -0.829  -0.449  -0.955  1.00  0.00           H  
HETATM   18  H9  UNL     1      -0.006   1.850  -0.807  1.00  0.00           H  
HETATM   19  H10 UNL     1      -0.248   1.905   0.954  1.00  0.00           H  
HETATM   20  H11 UNL     1      -2.692   1.609   0.602  1.00  0.00           H  
HETATM   21  H12 UNL     1      -2.430   1.505  -1.173  1.00  0.00           H  
HETATM   22  H13 UNL     1      -1.036   3.636  -0.455  1.00  0.00           H  
HETATM   23  H14 UNL     1      -1.051  -2.923   0.211  1.00  0.00           H  
HETATM   24  H15 UNL     1      -1.719  -3.159   1.836  1.00  0.00           H  
HETATM   25  H16 UNL     1      -2.862  -2.797   0.434  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3   13   14
CONECT    3    4   15   16
CONECT    4    5    8   17
CONECT    5    6   18   19
CONECT    6    7   20   21
CONECT    7   22
CONECT    8    9
CONECT    9   23   24   25
END
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SMILES for HMDB0040153 (R-3-(Methylthio)-1-hexanol)

CCCC(CCO)SC
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INCHI for HMDB0040153 (R-3-(Methylthio)-1-hexanol)

InChI=1S/C7H16OS/c1-3-4-7(9-2)5-6-8/h7-8H,3-6H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
3-(Methylsulphanyl)hexan-1-olGenerator
Chemical FormulaC7H16OS
Average Molecular Weight148.266
Monoisotopic Molecular Weight148.092185824
IUPAC Name3-(methylsulfanyl)hexan-1-ol
Traditional Name3-(methylsulfanyl)hexan-1-ol
CAS Registry Number90180-89-5
SMILES
CCCC(CCO)SC
InChI Identifier
InChI=1S/C7H16OS/c1-3-4-7(9-2)5-6-8/h7-8H,3-6H2,1-2H3
InChI KeyJSASXSHMJYRPCM-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dialkylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two alkyl groups.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassThioethers
Sub ClassDialkylthioethers
Direct ParentDialkylthioethers
Alternative Parents
Substituents
  • Dialkylthioether
  • Sulfenyl compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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 Solubility2087 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
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 IDFDB019856
KNApSAcK IDC00057638
Chemspider ID58877
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound65413
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1555001
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.. .