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Showing metabocard for 3-(Methylthio)-1-propanol (HMDB0031716)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:45:00 UTC
Update Date2023-02-21 17:21:14 UTC
HMDB IDHMDB0031716
Secondary Accession Numbers
  • HMDB31716
Metabolite Identification
Common Name3-(Methylthio)-1-propanol
Description3-(Methylthio)-1-propanol, also known as methionol or 3-(methylsulfanyl)-1-propanol, 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. An alkyl sulfide that is propan-1-ol substituted by a methylsulfanyl group at position 3. 3-(Methylthio)-1-propanol is a sweet, onion, and potato tasting compound. 3-(Methylthio)-1-propanol has been detected, but not quantified, in several different foods, such as beans, lemon grass, mollusks, limes, and orange bell peppers. This could make 3-(methylthio)-1-propanol a potential biomarker for the consumption of these foods.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031716 (3-(Methylthio)-1-propanol)

  Mrv1652305261923562D          

  6  5  0  0  0  0            999 V2000
    3.3809    1.1270    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
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  1  1  0  0  0  0
  6  4  1  0  0  0  0
M  END
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3D MOL for HMDB0031716 (3-(Methylthio)-1-propanol)

HMDB0031716
     RDKit          3D
3-(Methylthio)-1-propanol
 16 15  0  0  0  0  0  0  0  0999 V2000
    2.7029    0.9765   -0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9398    0.9215   -0.5516 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3725   -0.7719   -0.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0775   -0.9535   -0.6554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9932   -0.0645    0.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7057    1.2897   -0.0390 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8113    1.0905    1.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2201    1.7525   -0.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1479    0.0005   -0.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5315   -1.0600    0.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9702   -1.4806   -0.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3468   -2.0013   -0.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2347   -0.7954   -1.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9614   -0.3536    1.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0270   -0.2427   -0.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3499    1.6923   -0.6788 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
  1  7  1  0
  1  8  1  0
  1  9  1  0
  3 10  1  0
  3 11  1  0
  4 12  1  0
  4 13  1  0
  5 14  1  0
  5 15  1  0
  6 16  1  0
M  END
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3D SDF for HMDB0031716 (3-(Methylthio)-1-propanol)

  Mrv1652305261923562D          

  6  5  0  0  0  0            999 V2000
    3.3809    1.1270    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
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  1  1  0  0  0  0
  6  4  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031716

> <DATABASE_NAME>
hmdb

> <SMILES>
CSCCCO

> <INCHI_IDENTIFIER>
InChI=1S/C4H10OS/c1-6-4-2-3-5/h5H,2-4H2,1H3

> <INCHI_KEY>
CZUGFKJYCPYHHV-UHFFFAOYSA-N

> <FORMULA>
C4H10OS

> <MOLECULAR_WEIGHT>
106.187

> <EXACT_MASS>
106.045235632

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
12.261882264899016

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.32

> <JCHEM_LOGP>
0.4896592643333335

> <ALOGPS_LOGS>
-0.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.947308474647468

> <JCHEM_PKA_STRONGEST_BASIC>
-2.3844472731891972

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
30.098599999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.31e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methionol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0031716 (3-(Methylthio)-1-propanol)

HMDB0031716
     RDKit          3D
3-(Methylthio)-1-propanol
 16 15  0  0  0  0  0  0  0  0999 V2000
    2.7029    0.9765   -0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9398    0.9215   -0.5516 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3725   -0.7719   -0.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0775   -0.9535   -0.6554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9932   -0.0645    0.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7057    1.2897   -0.0390 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8113    1.0905    1.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2201    1.7525   -0.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1479    0.0005   -0.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5315   -1.0600    0.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9702   -1.4806   -0.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3468   -2.0013   -0.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2347   -0.7954   -1.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9614   -0.3536    1.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0270   -0.2427   -0.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3499    1.6923   -0.6788 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
  1  7  1  0
  1  8  1  0
  1  9  1  0
  3 10  1  0
  3 11  1  0
  4 12  1  0
  4 13  1  0
  5 14  1  0
  5 15  1  0
  6 16  1  0
M  END
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PDB for HMDB0031716 (3-(Methylthio)-1-propanol)

HEADER    PROTEIN                                 26-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-19         0                                  
HETATM    1  C   UNK     0       6.311   2.104   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.976   2.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -0.357   1.334   0.000  0.00  0.00           O+0
HETATM    6  S   UNK     0       4.977   1.334   0.000  0.00  0.00           S+0
CONECT    1    6                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3                                                            
CONECT    6    1    4                                                       
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END
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3D PDB for HMDB0031716 (3-(Methylthio)-1-propanol)

COMPND    HMDB0031716
HETATM    1  C1  UNL     1       2.703   0.976  -0.054  1.00  0.00           C  
HETATM    2  S1  UNL     1       0.940   0.921  -0.552  1.00  0.00           S  
HETATM    3  C2  UNL     1       0.372  -0.772  -0.281  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.077  -0.954  -0.655  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.993  -0.064   0.142  1.00  0.00           C  
HETATM    6  O1  UNL     1      -1.706   1.290  -0.039  1.00  0.00           O  
HETATM    7  H1  UNL     1       2.811   1.091   1.029  1.00  0.00           H  
HETATM    8  H2  UNL     1       3.220   1.753  -0.652  1.00  0.00           H  
HETATM    9  H3  UNL     1       3.148   0.001  -0.386  1.00  0.00           H  
HETATM   10  H4  UNL     1       0.532  -1.060   0.775  1.00  0.00           H  
HETATM   11  H5  UNL     1       0.970  -1.481  -0.890  1.00  0.00           H  
HETATM   12  H6  UNL     1      -1.347  -2.001  -0.408  1.00  0.00           H  
HETATM   13  H7  UNL     1      -1.235  -0.795  -1.727  1.00  0.00           H  
HETATM   14  H8  UNL     1      -1.961  -0.354   1.211  1.00  0.00           H  
HETATM   15  H9  UNL     1      -3.027  -0.243  -0.204  1.00  0.00           H  
HETATM   16  H10 UNL     1      -2.350   1.692  -0.679  1.00  0.00           H  
CONECT    1    2    7    8    9
CONECT    2    3
CONECT    3    4   10   11
CONECT    4    5   12   13
CONECT    5    6   14   15
CONECT    6   16
END
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SMILES for HMDB0031716 (3-(Methylthio)-1-propanol)

CSCCCO
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INCHI for HMDB0031716 (3-(Methylthio)-1-propanol)

InChI=1S/C4H10OS/c1-6-4-2-3-5/h5H,2-4H2,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
Chemical FormulaC4H10OS
Average Molecular Weight106.187
Monoisotopic Molecular Weight106.045235632
IUPAC Name3-(methylsulfanyl)propan-1-ol
Traditional Namemethionol
CAS Registry Number505-10-2
SMILES
CSCCCO
InChI Identifier
InChI=1S/C4H10OS/c1-6-4-2-3-5/h5H,2-4H2,1H3
InChI KeyCZUGFKJYCPYHHV-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 Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point89.00 to 90.00 °C. @ 13.00 mm HgThe Good Scents Company Information System
Water Solubility47450 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP0.417 (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 Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Campylobacter jejuni infection		 details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB008379
KNApSAcK IDC00050419
Chemspider ID10016
KEGG Compound IDNot Available
BioCyc IDCPD-7037
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10448
PDB IDNot Available
ChEBI ID49019
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1009051
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.. .