Showing metabocard for 2-ethyl-5-methylfuran (MMDBc0012296)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 03:51:53 UTC
Update Date2024-10-06 22:35:19 UTC
Metabolite IDMMDBc0012296
Metabolite Identification
Common Name2-ethyl-5-methylfuran
Description2-Ethyl-5-methylfuran is a maillard produc
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f923401dfb0>


  Mrv0541 02241216032D          

  8  8  0  0  0  0            999 V2000
   -1.6083    0.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9483    0.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9483   -0.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1233   -0.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3709   -0.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1958   -0.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6083    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1233    0.5363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  8  1  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
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007f923401dfb0>

HMDB0029728
     RDKit          3D
2-Ethyl-5-methylfuran
 18 18  0  0  0  0  0  0  0  0999 V2000
    2.7068   -0.3316    0.5794 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9251   -0.1530   -0.7181 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4884    0.1378   -0.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0521    1.3931   -0.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3919    1.1711    0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6095   -0.2004    0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9385   -0.8351    0.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4561   -0.7410   -0.2635 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4873    0.5391    1.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7696   -0.4240    0.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3345   -1.2954    1.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3513    0.6220   -1.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9868   -1.1361   -1.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4207    2.3605   -0.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1324    1.9376    0.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6932   -0.5125   -0.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3452   -0.5958    1.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8516   -1.9364    0.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  3  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  4 14  1  0
  5 15  1  0
  7 16  1  0
  7 17  1  0
  7 18  1  0
M  END
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3D SDF for #<Metabolite:0x00007f923401dfb0>


  Mrv0541 02241216032D          

  8  8  0  0  0  0            999 V2000
   -1.6083    0.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9483    0.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9483   -0.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1233   -0.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3709   -0.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1958   -0.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6083    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1233    0.5363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  8  1  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
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0012296

> <DATABASE_NAME>
MIME

> <SMILES>
CCC1=CC=C(C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C7H10O/c1-3-7-5-4-6(2)8-7/h4-5H,3H2,1-2H3

> <INCHI_KEY>
NBXLPPVOZWYADY-UHFFFAOYSA-N

> <FORMULA>
C7H10O

> <MOLECULAR_WEIGHT>
110.1537

> <EXACT_MASS>
110.073164942

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
13.041231391276314

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-ethyl-5-methylfuran

> <ALOGPS_LOGP>
2.90

> <JCHEM_LOGP>
2.0351363773333335

> <ALOGPS_LOGS>
-1.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.2050935833545626

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
33.394800000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.68e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-ethyl-5-methylfuran

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for #<Metabolite:0x00007f923401dfb0>

HMDB0029728
     RDKit          3D
2-Ethyl-5-methylfuran
 18 18  0  0  0  0  0  0  0  0999 V2000
    2.7068   -0.3316    0.5794 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9251   -0.1530   -0.7181 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4884    0.1378   -0.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0521    1.3931   -0.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3919    1.1711    0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6095   -0.2004    0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9385   -0.8351    0.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4561   -0.7410   -0.2635 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4873    0.5391    1.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7696   -0.4240    0.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3345   -1.2954    1.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3513    0.6220   -1.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9868   -1.1361   -1.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4207    2.3605   -0.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1324    1.9376    0.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6932   -0.5125   -0.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3452   -0.5958    1.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8516   -1.9364    0.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  3  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  4 14  1  0
  5 15  1  0
  7 16  1  0
  7 17  1  0
  7 18  1  0
M  END
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PDB for #<Metabolite:0x00007f923401dfb0>

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  C   UNK     0      -3.002   1.463   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.770   0.539   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.770  -1.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.230  -1.463   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.692  -0.231   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.232  -0.231   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.002   1.155   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.230   1.001   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    2    5                                                       
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END
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3D PDB for #<Metabolite:0x00007f923401dfb0>

COMPND    HMDB0029728
HETATM    1  C1  UNL     1       2.707  -0.332   0.579  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.925  -0.153  -0.718  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.488   0.138  -0.408  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.052   1.393  -0.227  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.392   1.171   0.035  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.609  -0.200   0.003  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.939  -0.835   0.239  1.00  0.00           C  
HETATM    8  O1  UNL     1      -0.456  -0.741  -0.264  1.00  0.00           O  
HETATM    9  H1  UNL     1       2.487   0.539   1.227  1.00  0.00           H  
HETATM   10  H2  UNL     1       3.770  -0.424   0.301  1.00  0.00           H  
HETATM   11  H3  UNL     1       2.335  -1.295   1.032  1.00  0.00           H  
HETATM   12  H4  UNL     1       2.351   0.622  -1.363  1.00  0.00           H  
HETATM   13  H5  UNL     1       1.987  -1.136  -1.250  1.00  0.00           H  
HETATM   14  H6  UNL     1       0.421   2.361  -0.270  1.00  0.00           H  
HETATM   15  H7  UNL     1      -2.132   1.938   0.229  1.00  0.00           H  
HETATM   16  H8  UNL     1      -3.693  -0.512  -0.512  1.00  0.00           H  
HETATM   17  H9  UNL     1      -3.345  -0.596   1.241  1.00  0.00           H  
HETATM   18  H10 UNL     1      -2.852  -1.936   0.124  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3   12   13
CONECT    3    4    4    8
CONECT    4    5   14
CONECT    5    6    6   15
CONECT    6    7    8
CONECT    7   16   17   18
END
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SMILES for #<Metabolite:0x00007f923401dfb0>

CCC1=CC=C(C)O1
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INCHI for #<Metabolite:0x00007f923401dfb0>

InChI=1S/C7H10O/c1-3-7-5-4-6(2)8-7/h4-5H,3H2,1-2H3
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Synonyms
ValueSource
2-Ethyl-5-methyl-furanChEBI
2-Methyl-5-ethylfuranChEBI
Furan, 2-methyl, 5-ethylHMDB
Molecular FormulaC7H10O
Average Mass110.1537
Monoisotopic Mass110.073164942
IUPAC Name2-ethyl-5-methylfuran
Traditional Name1-ethyl-5-methylfuran
CAS Registry NumberNot Available
SMILES
CCC1=CC=C(C)O1
InChI Identifier
InChI=1S/C7H10O/c1-3-7-5-4-6(2)8-7/h4-5H,3H2,1-2H3
InChI KeyNBXLPPVOZWYADY-UHFFFAOYSA-N