Showing metabocard for 2-(2-Thienyl)furan (MMDBc0033500)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:51:12 UTC
Update Date2022-08-31 22:36:26 UTC
Metabolite IDMMDBc0033500
Metabolite Identification
Common Name2-(2-Thienyl)furan
Description2-(2-Thienyl)furan is a component of yeast extract volatiles and cooked meat flavour model system
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f124118d558>


  Mrv0541 02241218092D          

 10 11  0  0  0  0            999 V2000
   -0.8661    0.6598    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6911    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6911   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8661   -0.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3706    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4536    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9483    0.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6911    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6911   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9483   -0.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f124118d558>

HMDB0029715
     RDKit          3D
2-(2-Thienyl)furan
 16 17  0  0  0  0  0  0  0  0999 V2000
   -2.9161   -0.4144   -0.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8432    0.9544   -0.5343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6007    1.3046   -0.4590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8209    0.2728   -0.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6346    0.2818   -0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5148   -0.7429    0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8104   -0.4399    0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1647    0.8775    0.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6532    1.6469   -0.1877 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6252   -0.8486   -0.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8267   -1.0137   -0.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6988    1.6046   -0.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1172   -1.7736    0.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6103   -1.1861    0.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1469    1.3549    0.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3204   -1.8783   -0.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  4 10  2  0
 10  1  1  0
  9  5  1  0
  1 11  1  0
  2 12  1  0
  6 13  1  0
  7 14  1  0
  8 15  1  0
 10 16  1  0
M  END
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3D SDF for #<Metabolite:0x00007f124118d558>


  Mrv0541 02241218092D          

 10 11  0  0  0  0            999 V2000
   -0.8661    0.6598    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6911    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6911   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8661   -0.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3706    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4536    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9483    0.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6911    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6911   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9483   -0.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033500

> <DATABASE_NAME>
MIME

> <SMILES>
O1C=CC=C1C1=CC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C8H6OS/c1-3-7(9-5-1)8-4-2-6-10-8/h1-6H

> <INCHI_KEY>
RVYKTPRETIBSPK-UHFFFAOYSA-N

> <FORMULA>
C8H6OS

> <MOLECULAR_WEIGHT>
150.198

> <EXACT_MASS>
150.013935504

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
15.405766157565036

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(thiophen-2-yl)furan

> <ALOGPS_LOGP>
3.05

> <JCHEM_LOGP>
2.4578658616666664

> <ALOGPS_LOGS>
-3.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4460681850530457

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
40.475

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.25e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(thiophen-2-yl)furan

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for #<Metabolite:0x00007f124118d558>

HMDB0029715
     RDKit          3D
2-(2-Thienyl)furan
 16 17  0  0  0  0  0  0  0  0999 V2000
   -2.9161   -0.4144   -0.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8432    0.9544   -0.5343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6007    1.3046   -0.4590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8209    0.2728   -0.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6346    0.2818   -0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5148   -0.7429    0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8104   -0.4399    0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1647    0.8775    0.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6532    1.6469   -0.1877 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6252   -0.8486   -0.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8267   -1.0137   -0.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6988    1.6046   -0.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1172   -1.7736    0.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6103   -1.1861    0.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1469    1.3549    0.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3204   -1.8783   -0.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  4 10  2  0
 10  1  1  0
  9  5  1  0
  1 11  1  0
  2 12  1  0
  6 13  1  0
  7 14  1  0
  8 15  1  0
 10 16  1  0
M  END
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PDB for #<Metabolite:0x00007f124118d558>

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  S   UNK     0      -1.617   1.232   0.000  0.00  0.00           S+0
HETATM    2  C   UNK     0      -3.157   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.157  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.617  -1.232   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.692   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.847   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.770   1.232   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.157   0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.157  -0.770   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.770  -1.232   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    1    4    6                                                  
CONECT    6    5    7   10                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    6    9                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   22    0
END
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3D PDB for #<Metabolite:0x00007f124118d558>

COMPND    HMDB0029715
HETATM    1  C1  UNL     1      -2.916  -0.414  -0.365  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.843   0.954  -0.534  1.00  0.00           C  
HETATM    3  O1  UNL     1      -1.601   1.305  -0.459  1.00  0.00           O  
HETATM    4  C3  UNL     1      -0.821   0.273  -0.250  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.635   0.282  -0.110  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.515  -0.743   0.107  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.810  -0.440   0.194  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.165   0.878   0.058  1.00  0.00           C  
HETATM    9  S1  UNL     1       1.653   1.647  -0.188  1.00  0.00           S  
HETATM   10  C8  UNL     1      -1.625  -0.849  -0.184  1.00  0.00           C  
HETATM   11  H1  UNL     1      -3.827  -1.014  -0.376  1.00  0.00           H  
HETATM   12  H2  UNL     1      -3.699   1.605  -0.701  1.00  0.00           H  
HETATM   13  H3  UNL     1       1.117  -1.774   0.202  1.00  0.00           H  
HETATM   14  H4  UNL     1       3.610  -1.186   0.368  1.00  0.00           H  
HETATM   15  H5  UNL     1       4.147   1.355   0.092  1.00  0.00           H  
HETATM   16  H6  UNL     1      -1.320  -1.878  -0.021  1.00  0.00           H  
CONECT    1    2    2   10   11
CONECT    2    3   12
CONECT    3    4
CONECT    4    5   10   10
CONECT    5    6    6    9
CONECT    6    7   13
CONECT    7    8    8   14
CONECT    8    9   15
CONECT   10   16
END
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SMILES for #<Metabolite:0x00007f124118d558>

O1C=CC=C1C1=CC=CS1
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INCHI for #<Metabolite:0x00007f124118d558>

InChI=1S/C8H6OS/c1-3-7(9-5-1)8-4-2-6-10-8/h1-6H
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Synonyms
ValueSource
2-(2-Furanyl)thiopheneHMDB
Molecular FormulaC8H6OS
Average Mass150.198
Monoisotopic Mass150.013935504
IUPAC Name2-(thiophen-2-yl)furan
Traditional Name2-(thiophen-2-yl)furan
CAS Registry Number27521-80-8
SMILES
O1C=CC=C1C1=CC=CS1
InChI Identifier
InChI=1S/C8H6OS/c1-3-7(9-5-1)8-4-2-6-10-8/h1-6H
InChI KeyRVYKTPRETIBSPK-UHFFFAOYSA-N