Showing metabocard for 3-methylthiopropanol (MMDBc0033459)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:49:31 UTC
Update Date2024-09-29 11:37:22 UTC
Metabolite IDMMDBc0033459
Metabolite Identification
Common Name3-methylthiopropanol
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
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f46c327d4c0>


  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 #<Metabolite:0x00007f46c327d4c0>

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 #<Metabolite:0x00007f46c327d4c0>


  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>
MMDBc0033459

> <DATABASE_NAME>
MIME

> <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 #<Metabolite:0x00007f46c327d4c0>

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 #<Metabolite:0x00007f46c327d4c0>

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 #<Metabolite:0x00007f46c327d4c0>

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 #<Metabolite:0x00007f46c327d4c0>

CSCCCO
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INCHI for #<Metabolite:0x00007f46c327d4c0>

InChI=1S/C4H10OS/c1-6-4-2-3-5/h5H,2-4H2,1H3
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Synonyms
ValueSource
3-(Methylthio)propyl alcoholChEBI
3-Hydroxypropyl methyl sulfideChEBI
3-Methylmercapto-1-propanolChEBI
gamma-Methylmercaptopropyl alcoholChEBI
MethionolChEBI
3-Hydroxypropyl methyl sulphideGenerator
g-Methylmercaptopropyl alcoholGenerator
Γ-methylmercaptopropyl alcoholGenerator
3-(Methylsulfanyl)-1-propanolHMDB
3-(Methylsulfanyl)propan-1-olHMDB
3-(Methylsulfanyl)propanolHMDB
3-(Methylsulfanyl)propanol (methionol)HMDB
3-(methylthio)PropanolHMDB
3-Methylsulfanyl-1-propanolHMDB
3-Methylsulfanyl-propan-1-olHMDB
3-MethylthiopropanolHMDB
3-Methylthiopropyl alcoholHMDB
FEMA 3415HMDB
gamma-Hydroxypropyl methyl sulfideHMDB
laquo gammaraquo -Methylmercaptopropyl alcoholHMDB
Methyl 3-hydroxypropylsulfideHMDB
MethylmercaptopropanolHMDB
Molecular FormulaC4H10OS
Average Mass106.187
Monoisotopic Mass106.045235632
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