Showing metabocard for 5-methyl-2-thiophenecarboxaldehyde (MMDBc0033472)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:50:05 UTC
Update Date2024-09-29 11:47:01 UTC
Metabolite IDMMDBc0033472
Metabolite Identification
Common Name5-methyl-2-thiophenecarboxaldehyde
Description5-Methyl-2-thiophenecarboxaldehyde, also known as 2-formyl-5-methylthiophene or 5-methyl-2-carboxaldehyde-thiophene, belongs to the class of organic compounds known as 2,5-disubstituted thiophenes. These are organic compounds containing a thiophene that is disubstituted at the C-2, and C5-positions. 5-Methyl-2-thiophenecarboxaldehyde is a sweet, acetophenone, and almond tasting compound.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f46c05a0e70>


  Mrv1652305271900002D          

  8  8  0  0  0  0            999 V2000
   -0.3297   -0.8227    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
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  5  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  3  2  0  0  0  0
  6  4  1  0  0  0  0
  7  4  2  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f46c05a0e70>

HMDB0032431
     RDKit          3D
5-Methyl-2-thiophenecarboxaldehyde
 14 14  0  0  0  0  0  0  0  0999 V2000
   -2.5632    0.2806    0.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0868    0.1174    0.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4918   -0.2945   -0.9375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8420   -0.3666   -0.9580 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5092   -0.0213    0.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9612   -0.0077    0.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3643    0.3399    1.5574 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2477    0.3926    1.2545 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1042    0.5606   -0.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0023   -0.6185    0.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6393    1.1552    1.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1241   -0.5512   -1.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4451   -0.6868   -1.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6422   -0.2996   -0.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  5  8  1  0
  8  2  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  3 12  1  0
  4 13  1  0
  6 14  1  0
M  END
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3D SDF for #<Metabolite:0x00007f46c05a0e70>


  Mrv1652305271900002D          

  8  8  0  0  0  0            999 V2000
   -0.3297   -0.8227    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
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  5  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  3  2  0  0  0  0
  6  4  1  0  0  0  0
  7  4  2  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033472

> <DATABASE_NAME>
MIME

> <SMILES>
CC1=CC=C(S1)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H6OS/c1-5-2-3-6(4-7)8-5/h2-4H,1H3

> <INCHI_KEY>
VAUMDUIUEPIGHM-UHFFFAOYSA-N

> <FORMULA>
C6H6OS

> <MOLECULAR_WEIGHT>
126.176

> <EXACT_MASS>
126.013935504

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
12.819103600703176

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-methylthiophene-2-carbaldehyde

> <ALOGPS_LOGP>
1.42

> <JCHEM_LOGP>
2.244490343

> <ALOGPS_LOGS>
-2.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.52031293885719

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
34.5882

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.03e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-methylthiophene-2-carbaldehyde

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00007f46c05a0e70>

HMDB0032431
     RDKit          3D
5-Methyl-2-thiophenecarboxaldehyde
 14 14  0  0  0  0  0  0  0  0999 V2000
   -2.5632    0.2806    0.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0868    0.1174    0.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4918   -0.2945   -0.9375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8420   -0.3666   -0.9580 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5092   -0.0213    0.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9612   -0.0077    0.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3643    0.3399    1.5574 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2477    0.3926    1.2545 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1042    0.5606   -0.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0023   -0.6185    0.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6393    1.1552    1.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1241   -0.5512   -1.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4451   -0.6868   -1.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6422   -0.2996   -0.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  5  8  1  0
  8  2  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  3 12  1  0
  4 13  1  0
  6 14  1  0
M  END
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PDB for #<Metabolite:0x00007f46c05a0e70>

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  C   UNK     0      -0.615  -1.536   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.274   4.390   0.000  0.00  0.00           O+0
HETATM    8  S   UNK     0      -0.186   1.175   0.000  0.00  0.00           S+0
CONECT    1    5                                                            
CONECT    2    3    5                                                       
CONECT    3    2    6                                                       
CONECT    4    6    7                                                       
CONECT    5    1    2    8                                                  
CONECT    6    3    4    8                                                  
CONECT    7    4                                                            
CONECT    8    5    6                                                       
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END
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3D PDB for #<Metabolite:0x00007f46c05a0e70>

COMPND    HMDB0032431
HETATM    1  C1  UNL     1      -2.563   0.281   0.498  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.087   0.117   0.223  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.492  -0.295  -0.938  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.842  -0.367  -0.958  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.509  -0.021   0.187  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.961  -0.008   0.444  1.00  0.00           C  
HETATM    7  O1  UNL     1       3.364   0.340   1.557  1.00  0.00           O  
HETATM    8  S1  UNL     1       0.248   0.393   1.255  1.00  0.00           S  
HETATM    9  H1  UNL     1      -3.104   0.561  -0.407  1.00  0.00           H  
HETATM   10  H2  UNL     1      -3.002  -0.619   0.929  1.00  0.00           H  
HETATM   11  H3  UNL     1      -2.639   1.155   1.198  1.00  0.00           H  
HETATM   12  H4  UNL     1      -1.124  -0.551  -1.809  1.00  0.00           H  
HETATM   13  H5  UNL     1       1.445  -0.687  -1.839  1.00  0.00           H  
HETATM   14  H6  UNL     1       3.642  -0.300  -0.340  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3    3    8
CONECT    3    4   12
CONECT    4    5    5   13
CONECT    5    6    8
CONECT    6    7    7   14
END
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SMILES for #<Metabolite:0x00007f46c05a0e70>

CC1=CC=C(S1)C=O
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INCHI for #<Metabolite:0x00007f46c05a0e70>

InChI=1S/C6H6OS/c1-5-2-3-6(4-7)8-5/h2-4H,1H3
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Synonyms
ValueSource
2-Formyl-5-methylthiopheneHMDB
5-Methyl-2-carboxaldehyde-thiopheneHMDB
5-Methyl-2-formylthiopheneHMDB
5-Methyl-2-thenaldehydeHMDB
5-Methyl-2-thiophencarboxaldehydeHMDB
5-METHYL-2-thiophene-carboxaldehydeHMDB
5-Methyl-2-thiophenecarbaldehydeHMDB
5-Methylthiophene-2-aldehydeHMDB
5-Methylthiophene-2-carbaldehydeHMDB
5-Methylthiophene-2-carboxaldehydeHMDB
Thiophen-2-carboxaldehyde, 5-methylHMDB
Thiophene, 2-methyl, 5-formylHMDB
Molecular FormulaC6H6OS
Average Mass126.176
Monoisotopic Mass126.013935504
IUPAC Name5-methylthiophene-2-carbaldehyde
Traditional Name5-methylthiophene-2-carbaldehyde
CAS Registry Number13679-70-4
SMILES
CC1=CC=C(S1)C=O
InChI Identifier
InChI=1S/C6H6OS/c1-5-2-3-6(4-7)8-5/h2-4H,1H3
InChI KeyVAUMDUIUEPIGHM-UHFFFAOYSA-N