Showing metabocard for 2-methyl-3-furanthiol (MMDBc0033470)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:49:58 UTC
Update Date2024-09-29 10:27:49 UTC
Metabolite IDMMDBc0033470
Metabolite Identification
Common Name2-methyl-3-furanthiol
Description2-Methyl-3-furanthiol is found in animal foods. 2-Methyl-3-furanthiol occurs in chicken, beef and tunafish. 2-Methyl-3-furanthiol is formed by thermal treatment of cysteine-ribose mixtures. 2-Methyl-3-furanthiol is organoleptic compound with beef broth aroma.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f4705d18618>


  Mrv1652302102020352D          

  7  7  0  0  0  0            999 V2000
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f4705d18618>

HMDB0036611
     RDKit          3D
2-Methyl-3-furanthiol
 13 13  0  0  0  0  0  0  0  0999 V2000
    1.9240   -0.2398    0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4524   -0.4697    0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2034   -1.5794    0.2357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4944   -1.4101    0.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6809   -0.0674   -0.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4526    0.5579   -0.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1031    2.2727   -0.6134 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4647   -1.1911    0.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1894    0.3619    0.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2572    0.3731   -0.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2979   -2.1393    0.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6463    0.4239   -0.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4093    3.1073    0.4804 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  2  0
  5  6  1  0
  6  7  1  0
  6  2  2  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  4 11  1  0
  5 12  1  0
  7 13  1  0
M  END
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3D SDF for #<Metabolite:0x00007f4705d18618>


  Mrv1652302102020352D          

  7  7  0  0  0  0            999 V2000
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033470

> <DATABASE_NAME>
MIME

> <SMILES>
CC1=C(S)C=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C5H6OS/c1-4-5(7)2-3-6-4/h2-3,7H,1H3

> <INCHI_KEY>
RUYNUXHHUVUINQ-UHFFFAOYSA-N

> <FORMULA>
C5H6OS

> <MOLECULAR_WEIGHT>
114.166

> <EXACT_MASS>
114.013935504

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
11.7211174810316

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylfuran-3-thiol

> <ALOGPS_LOGP>
1.98

> <JCHEM_LOGP>
1.4062598389999998

> <ALOGPS_LOGS>
-2.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.381943762493814

> <JCHEM_PKA_STRONGEST_BASIC>
-2.78607809311366

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
31.7309

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.81e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-3-furanthiol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00007f4705d18618>

HMDB0036611
     RDKit          3D
2-Methyl-3-furanthiol
 13 13  0  0  0  0  0  0  0  0999 V2000
    1.9240   -0.2398    0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4524   -0.4697    0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2034   -1.5794    0.2357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4944   -1.4101    0.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6809   -0.0674   -0.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4526    0.5579   -0.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1031    2.2727   -0.6134 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4647   -1.1911    0.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1894    0.3619    0.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2572    0.3731   -0.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2979   -2.1393    0.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6463    0.4239   -0.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4093    3.1073    0.4804 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  2  0
  5  6  1  0
  6  7  1  0
  6  2  2  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  4 11  1  0
  5 12  1  0
  7 13  1  0
M  END
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PDB for #<Metabolite:0x00007f4705d18618>

HEADER    PROTEIN                                 10-FEB-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-FEB-20         0                                  
HETATM    1  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.306   1.175   0.000  0.00  0.00           O+0
HETATM    7  S   UNK     0      -1.651   1.651   0.000  0.00  0.00           S+0
CONECT    1    4                                                            
CONECT    2    3    5                                                       
CONECT    3    2    6                                                       
CONECT    4    1    5    6                                                  
CONECT    5    2    4    7                                                  
CONECT    6    3    4                                                       
CONECT    7    5                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   14    0
END
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3D PDB for #<Metabolite:0x00007f4705d18618>

COMPND    HMDB0036611
HETATM    1  C1  UNL     1       1.924  -0.240   0.026  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.452  -0.470   0.017  1.00  0.00           C  
HETATM    3  O1  UNL     1      -0.203  -1.579   0.236  1.00  0.00           O  
HETATM    4  C3  UNL     1      -1.494  -1.410   0.145  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.681  -0.067  -0.160  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.453   0.558  -0.248  1.00  0.00           C  
HETATM    7  S1  UNL     1      -0.103   2.273  -0.613  1.00  0.00           S  
HETATM    8  H1  UNL     1       2.465  -1.191   0.050  1.00  0.00           H  
HETATM    9  H2  UNL     1       2.189   0.362   0.940  1.00  0.00           H  
HETATM   10  H3  UNL     1       2.257   0.373  -0.838  1.00  0.00           H  
HETATM   11  H4  UNL     1      -2.298  -2.139   0.274  1.00  0.00           H  
HETATM   12  H5  UNL     1      -2.646   0.424  -0.308  1.00  0.00           H  
HETATM   13  H6  UNL     1      -0.409   3.107   0.480  1.00  0.00           H  
CONECT    1    2    8    9   10
CONECT    2    3    6    6
CONECT    3    4
CONECT    4    5    5   11
CONECT    5    6   12
CONECT    6    7
CONECT    7   13
END
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SMILES for #<Metabolite:0x00007f4705d18618>

CC1=C(S)C=CO1
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INCHI for #<Metabolite:0x00007f4705d18618>

InChI=1S/C5H6OS/c1-4-5(7)2-3-6-4/h2-3,7H,1H3
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Synonyms
ValueSource
2-Methyl, 3-furanethiolHMDB
2-Methyl-3-furylmercaptanHMDB
2-Methyl-3-furylthiolHMDB
2-Methyl-3-mercaptofuranHMDB
2-Methyl-3-sulfanylfuranHMDB
2-Methyl-furan-3-thiolHMDB
2-Methylfuran-3-thiolHMDB
3-mercapto-2-MethylfuranHMDB
FEMA 3188HMDB
Furan-3-thiol, 2-methylHMDB
2-FuranmethanethiolMeSH, HMDB
2-Methyl-3-furanthiolMeSH
Molecular FormulaC5H6OS
Average Mass114.166
Monoisotopic Mass114.013935504
IUPAC Name2-methylfuran-3-thiol
Traditional Name2-methyl-3-furanthiol
CAS Registry Number28588-74-1
SMILES
CC1=C(S)C=CO1
InChI Identifier
InChI=1S/C5H6OS/c1-4-5(7)2-3-6-4/h2-3,7H,1H3
InChI KeyRUYNUXHHUVUINQ-UHFFFAOYSA-N