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Showing metabocard for 2-Methylcumarone (HMDB0059847)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2013-03-07 21:32:46 UTC
Update Date2023-02-21 17:29:30 UTC
HMDB IDHMDB0059847
Secondary Accession Numbers
  • HMDB59847
Metabolite Identification
Common Name2-Methylcumarone
Description2-Methylcumarone belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. 2-Methylcumarone is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0059847 (2-Methylcumarone)

20263
  Mrv0541 12191221552D          

 18 19  0  0  0  0            999 V2000
    3.8597   -0.6639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597    0.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1662    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0186    1.1501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.3365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.3365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1662   -0.5115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6777    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1662    0.5115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2071    0.6683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2071   -0.6683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  2  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
M  END
Download

3D MOL for HMDB0059847 (2-Methylcumarone)

HMDB0059847
     RDKit          3D
2-Methylcumarone
 18 19  0  0  0  0  0  0  0  0999 V2000
    3.2334   -0.1240   -0.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7421   -0.1510   -0.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0347    0.8980    0.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2962    0.5469    0.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4461    1.1887    0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6416    0.5262    0.6365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6985   -0.7410    0.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5426   -1.3709   -0.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3346   -0.7243   -0.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8973   -1.0776   -0.4588 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5242    0.4944   -1.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7025    0.2467    0.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6405   -1.1467   -0.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4256    1.8294    0.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4135    2.1737    1.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5570    1.0279    0.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6628   -1.2481   -0.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6073   -2.3482   -0.7980 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
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  2  1  0
  9  4  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  5 15  1  0
  6 16  1  0
  7 17  1  0
  8 18  1  0
M  END
Download

3D SDF for HMDB0059847 (2-Methylcumarone)

20263
  Mrv0541 12191221552D          

 18 19  0  0  0  0            999 V2000
    3.8597   -0.6639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597    0.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1662    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0186    1.1501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.3365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.3365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1662   -0.5115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6777    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1662    0.5115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2071    0.6683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2071   -0.6683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  2  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0059847

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]C1=C(OC2=C([H])C([H])=C([H])C([H])=C12)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C9H8O/c1-7-6-8-4-2-3-5-9(8)10-7/h2-6H,1H3

> <INCHI_KEY>
GBGPVUAOTCNZPT-UHFFFAOYSA-N

> <FORMULA>
C9H8O

> <MOLECULAR_WEIGHT>
132.1592

> <EXACT_MASS>
132.057514878

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
14.720640072690149

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methyl-1-benzofuran

> <ALOGPS_LOGP>
3.07

> <JCHEM_LOGP>
2.3319305396666667

> <ALOGPS_LOGS>
-2.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9018443392429236

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
40.0488

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.91e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methylbenzofuran

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0059847 (2-Methylcumarone)

HMDB0059847
     RDKit          3D
2-Methylcumarone
 18 19  0  0  0  0  0  0  0  0999 V2000
    3.2334   -0.1240   -0.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7421   -0.1510   -0.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0347    0.8980    0.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2962    0.5469    0.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4461    1.1887    0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6416    0.5262    0.6365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6985   -0.7410    0.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5426   -1.3709   -0.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3346   -0.7243   -0.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8973   -1.0776   -0.4588 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5242    0.4944   -1.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7025    0.2467    0.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6405   -1.1467   -0.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4256    1.8294    0.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4135    2.1737    1.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5570    1.0279    0.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6628   -1.2481   -0.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6073   -2.3482   -0.7980 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
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  2  1  0
  9  4  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  5 15  1  0
  6 16  1  0
  7 17  1  0
  8 18  1  0
M  END
Download

PDB for HMDB0059847 (2-Methylcumarone)

HEADER    PROTEIN                                 19-DEC-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 20263                                             
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-DEC-12         0                                  
HETATM    1  O   UNK     0       7.205  -1.239   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       5.747   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.747  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.104   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.205   1.239   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.414   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.414  -1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.644   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.080   0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.080  -0.770   0.000  0.00  0.00           C+0
HETATM   11  H   UNK     0       7.501   2.147   0.000  0.00  0.00           H+0
HETATM   12  H   UNK     0       4.414   2.495   0.000  0.00  0.00           H+0
HETATM   13  H   UNK     0       4.414  -2.495   0.000  0.00  0.00           H+0
HETATM   14  H   UNK     0       9.644  -0.955   0.000  0.00  0.00           H+0
HETATM   15  H   UNK     0      10.598   0.000   0.000  0.00  0.00           H+0
HETATM   16  H   UNK     0       9.644   0.955   0.000  0.00  0.00           H+0
HETATM   17  H   UNK     0       2.253   1.247   0.000  0.00  0.00           H+0
HETATM   18  H   UNK     0       2.253  -1.247   0.000  0.00  0.00           H+0
CONECT    1    3    4                                                       
CONECT    2    3    5    6                                                  
CONECT    3    1    2    7                                                  
CONECT    4    1    5    8                                                  
CONECT    5    2    4   11                                                  
CONECT    6    2    9   12                                                  
CONECT    7    3   10   13                                                  
CONECT    8    4   14   15   16                                             
CONECT    9    6   10   17                                                  
CONECT   10    7    9   18                                                  
CONECT   11    5                                                            
CONECT   12    6                                                            
CONECT   13    7                                                            
CONECT   14    8                                                            
CONECT   15    8                                                            
CONECT   16    8                                                            
CONECT   17    9                                                            
CONECT   18   10                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   38    0
END
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3D PDB for HMDB0059847 (2-Methylcumarone)

COMPND    HMDB0059847
HETATM    1  C1  UNL     1       3.233  -0.124  -0.250  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.742  -0.151  -0.114  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.035   0.898   0.443  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.296   0.547   0.413  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.446   1.189   0.824  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.642   0.526   0.637  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.699  -0.741   0.055  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.543  -1.371  -0.352  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.335  -0.724  -0.173  1.00  0.00           C  
HETATM   10  O1  UNL     1       0.897  -1.078  -0.459  1.00  0.00           O  
HETATM   11  H1  UNL     1       3.524   0.494  -1.116  1.00  0.00           H  
HETATM   12  H2  UNL     1       3.702   0.247   0.688  1.00  0.00           H  
HETATM   13  H3  UNL     1       3.641  -1.147  -0.437  1.00  0.00           H  
HETATM   14  H4  UNL     1       1.426   1.829   0.835  1.00  0.00           H  
HETATM   15  H5  UNL     1      -1.414   2.174   1.277  1.00  0.00           H  
HETATM   16  H6  UNL     1      -3.557   1.028   0.960  1.00  0.00           H  
HETATM   17  H7  UNL     1      -3.663  -1.248  -0.084  1.00  0.00           H  
HETATM   18  H8  UNL     1      -1.607  -2.348  -0.798  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3    3   10
CONECT    3    4   14
CONECT    4    5    5    9
CONECT    5    6   15
CONECT    6    7    7   16
CONECT    7    8   17
CONECT    8    9    9   18
CONECT    9   10
END
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SMILES for HMDB0059847 (2-Methylcumarone)

[H]C1=C(OC2=C([H])C([H])=C([H])C([H])=C12)C([H])([H])[H]
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INCHI for HMDB0059847 (2-Methylcumarone)

InChI=1S/C9H8O/c1-7-6-8-4-2-3-5-9(8)10-7/h2-6H,1H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC9H8O
Average Molecular Weight132.1592
Monoisotopic Molecular Weight132.057514878
IUPAC Name2-methyl-1-benzofuran
Traditional Name2-methylbenzofuran
CAS Registry NumberNot Available
SMILES
[H]C1=C(OC2=C([H])C([H])=C([H])C([H])=C12)C([H])([H])[H]
InChI Identifier
InChI=1S/C9H8O/c1-7-6-8-4-2-3-5-9(8)10-7/h2-6H,1H3
InChI KeyGBGPVUAOTCNZPT-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzofurans
Sub ClassNot Available
Direct ParentBenzofurans
Alternative Parents
Substituents
  • Benzofuran
  • Benzenoid
  • Heteroaromatic compound
  • Furan
  • Oxacycle
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Membrane (predicted from logP)
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound20263
PDB IDNot Available
ChEBI ID89722
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available