Showing metabocard for 5-methyl-2-furancarboxaldehyde (MMDBc0033465)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:49:46 UTC
Update Date2022-08-31 22:36:16 UTC
MiMeDB IDMMDBc0033465
Metabolite Identification
Common Name5-methyl-2-furancarboxaldehyde
Description5-Methyl-2-furancarboxaldehyde, also known as 5-methyl-2-furfural or 2-formyl-5-methylfuran, belongs to the class of organic compounds known as aryl-aldehydes. Aryl-aldehydes are compounds containing an aldehyde group directly attached to an aromatic ring. 5-Methyl-2-furancarboxaldehyde is an almond, burnt sugar, and caramel tasting compound. 5-methyl-2-furancarboxaldehyde has been detected, but not quantified, in several different foods, such as green bell peppers, red bell peppers, pepper (c. frutescens), orange bell peppers, and pepper (c. annuum). This could make 5-methyl-2-furancarboxaldehyde a potential biomarker for the consumption of these foods.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x000055b76a637af0>


  Mrv1652304272018592D          

  8  8  0  0  0  0            999 V2000
    0.4718   -1.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7018    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2169    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2352    0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2169   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5678    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1490    1.7179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5678   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x000055b76a637af0>

HMDB0033002
     RDKit          3D
5-Methyl-2-furancarboxaldehyde
 14 14  0  0  0  0  0  0  0  0999 V2000
    2.3935    0.2785    0.2551 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9186    0.0591    0.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3720   -0.8010   -0.8789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9774   -0.7130   -0.7557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2505    0.2086    0.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5673    0.6193    0.7267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5862    0.1254    0.2097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0743    0.6100    0.6660 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9056   -0.6571   -0.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6021    0.5331    1.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7754    1.0787   -0.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9191   -1.4395   -1.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7577   -1.2389   -1.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6729    1.3368    1.5097 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:0x000055b76a637af0>


  Mrv1652304272018592D          

  8  8  0  0  0  0            999 V2000
    0.4718   -1.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7018    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2169    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2352    0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2169   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5678    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1490    1.7179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5678   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033465

> <DATABASE_NAME>
MIME

> <SMILES>
CC1=CC=C(O1)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H6O2/c1-5-2-3-6(4-7)8-5/h2-4H,1H3

> <INCHI_KEY>
OUDFNZMQXZILJD-UHFFFAOYSA-N

> <FORMULA>
C6H6O2

> <MOLECULAR_WEIGHT>
110.1106

> <EXACT_MASS>
110.036779436

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
11.09621260118849

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-methylfuran-2-carbaldehyde

> <ALOGPS_LOGP>
0.69

> <JCHEM_LOGP>
0.9455561276666667

> <ALOGPS_LOGS>
-0.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9566156259827547

> <JCHEM_POLAR_SURFACE_AREA>
30.21

> <JCHEM_REFRACTIVITY>
30.182600000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.49e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-methylfurfural

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x000055b76a637af0>

HMDB0033002
     RDKit          3D
5-Methyl-2-furancarboxaldehyde
 14 14  0  0  0  0  0  0  0  0999 V2000
    2.3935    0.2785    0.2551 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9186    0.0591    0.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3720   -0.8010   -0.8789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9774   -0.7130   -0.7557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2505    0.2086    0.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5673    0.6193    0.7267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5862    0.1254    0.2097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0743    0.6100    0.6660 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9056   -0.6571   -0.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6021    0.5331    1.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7754    1.0787   -0.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9191   -1.4395   -1.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7577   -1.2389   -1.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6729    1.3368    1.5097 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:0x000055b76a637af0>

HEADER    PROTEIN                                 27-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-APR-20         0                                  
HETATM    1  C   UNK     0       0.881  -2.711   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.310   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.405   1.246   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.306   1.675   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.405  -1.246   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.060   0.770   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.145   3.207   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -1.060  -0.770   0.000  0.00  0.00           O+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:0x000055b76a637af0>

COMPND    HMDB0033002
HETATM    1  C1  UNL     1       2.394   0.278   0.255  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.919   0.059   0.046  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.372  -0.801  -0.879  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.977  -0.713  -0.756  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.251   0.209   0.253  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.567   0.619   0.727  1.00  0.00           C  
HETATM    7  O1  UNL     1      -3.586   0.125   0.210  1.00  0.00           O  
HETATM    8  O2  UNL     1      -0.074   0.610   0.666  1.00  0.00           O  
HETATM    9  H1  UNL     1       2.906  -0.657  -0.048  1.00  0.00           H  
HETATM   10  H2  UNL     1       2.602   0.533   1.326  1.00  0.00           H  
HETATM   11  H3  UNL     1       2.775   1.079  -0.412  1.00  0.00           H  
HETATM   12  H4  UNL     1       0.919  -1.439  -1.585  1.00  0.00           H  
HETATM   13  H5  UNL     1      -1.758  -1.239  -1.312  1.00  0.00           H  
HETATM   14  H6  UNL     1      -2.673   1.337   1.510  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:0x000055b76a637af0>

CC1=CC=C(O1)C=O
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INCHI for #<Metabolite:0x000055b76a637af0>

InChI=1S/C6H6O2/c1-5-2-3-6(4-7)8-5/h2-4H,1H3
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Synonyms
ValueSource
5-Methyl-2-furfuralKegg
2-Formyl-5-methylfuranHMDB
2-Methyl-5-formylfuranHMDB
5-Methyl furfuralHMDB
5-Methyl-2-furanaldehydeHMDB
5-Methyl-2-furancarbaldehydeHMDB
5-Methyl-2-furancarboxyaldehydeHMDB
5-Methyl-2-furfuraldehydeHMDB
5-Methyl-furfuralHMDB
5-Methylfuran-2-alHMDB
5-Methylfuran-2-carbaldehydeHMDB
5-MethylfurfuralHMDB
5-MethylfurfuraldehydeHMDB
alpha-MethylfurfuralHMDB
FEMA 2702HMDB
Methyl-5-furfuralHMDB
MethylfurfuralMeSH
5-Methyl-2-furaldehydeMeSH
Chemical FormulaC6H6O2
Average Molecular Weight110.1106
Monoisotopic Molecular Weight110.036779436
IUPAC Name5-methylfuran-2-carbaldehyde
Traditional Name5-methylfurfural
CAS Registry Number620-02-0
SMILES
CC1=CC=C(O1)C=O
InChI Identifier
InChI=1S/C6H6O2/c1-5-2-3-6(4-7)8-5/h2-4H,1H3
InChI KeyOUDFNZMQXZILJD-UHFFFAOYSA-N