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Showing metabocard for 6-Methylcoumarin (HMDB0032394)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:49:34 UTC
Update Date2023-02-21 17:22:03 UTC
HMDB IDHMDB0032394
Secondary Accession Numbers
  • HMDB32394
Metabolite Identification
Common Name6-Methylcoumarin
Description6-Methylcoumarin, also known as 6-methylbenzopyrone or cocodescol, belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one). Based on a literature review a significant number of articles have been published on 6-Methylcoumarin.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032394 (6-Methylcoumarin)

  Mrv0541 05061306292D          

 12 13  0  0  0  0            999 V2000
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  2  0  0  0  0
  5  3  2  0  0  0  0
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  7  6  2  0  0  0  0
  8  3  1  0  0  0  0
  8  6  1  0  0  0  0
  9  4  1  0  0  0  0
  9  8  2  0  0  0  0
 10  5  1  0  0  0  0
 11 10  2  0  0  0  0
 12  9  1  0  0  0  0
 12 10  1  0  0  0  0
M  END
Download

3D MOL for HMDB0032394 (6-Methylcoumarin)

HMDB0032394
     RDKit          3D
6-Methylcoumarin
 20 21  0  0  0  0  0  0  0  0999 V2000
    3.2014    0.3205   -0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7719   -0.0809   -0.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4204   -1.4099   -0.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0939   -1.7976   -0.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9296   -0.8587   -0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1908   -1.2211   -0.0596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1848   -0.3498    0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3937   -0.7119   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9228    1.0017    0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6097    1.4004    0.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5888    0.4630    0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7450    0.8378    0.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5798    0.3066    1.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2580    1.4094   -0.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8424   -0.3174   -0.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1930   -2.1775   -0.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1911   -2.8396   -0.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7467    1.7226    0.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3271    2.4287    0.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9791    1.8737    0.1021 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  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  2  1  0
 11  5  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  4 17  1  0
  9 18  1  0
 10 19  1  0
 12 20  1  0
M  END
Download

3D SDF for HMDB0032394 (6-Methylcoumarin)

  Mrv0541 05061306292D          

 12 13  0  0  0  0            999 V2000
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  2  0  0  0  0
  5  3  2  0  0  0  0
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  7  6  2  0  0  0  0
  8  3  1  0  0  0  0
  8  6  1  0  0  0  0
  9  4  1  0  0  0  0
  9  8  2  0  0  0  0
 10  5  1  0  0  0  0
 11 10  2  0  0  0  0
 12  9  1  0  0  0  0
 12 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032394

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC2=C(OC(=O)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H8O2/c1-7-2-4-9-8(6-7)3-5-10(11)12-9/h2-6H,1H3

> <INCHI_KEY>
FXFYOPQLGGEACP-UHFFFAOYSA-N

> <FORMULA>
C10H8O2

> <MOLECULAR_WEIGHT>
160.1693

> <EXACT_MASS>
160.0524295

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
16.576503764497946

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-methyl-2H-chromen-2-one

> <ALOGPS_LOGP>
1.94

> <JCHEM_LOGP>
2.296781004666667

> <ALOGPS_LOGS>
-2.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.940032990292916

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
46.58980000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.97e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-methylchromen-2-one

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0032394 (6-Methylcoumarin)

HMDB0032394
     RDKit          3D
6-Methylcoumarin
 20 21  0  0  0  0  0  0  0  0999 V2000
    3.2014    0.3205   -0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7719   -0.0809   -0.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4204   -1.4099   -0.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0939   -1.7976   -0.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9296   -0.8587   -0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1908   -1.2211   -0.0596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1848   -0.3498    0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3937   -0.7119   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9228    1.0017    0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6097    1.4004    0.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5888    0.4630    0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7450    0.8378    0.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5798    0.3066    1.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2580    1.4094   -0.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8424   -0.3174   -0.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1930   -2.1775   -0.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1911   -2.8396   -0.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7467    1.7226    0.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3271    2.4287    0.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9791    1.8737    0.1021 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  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  2  1  0
 11  5  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  4 17  1  0
  9 18  1  0
 10 19  1  0
 12 20  1  0
M  END
Download

PDB for HMDB0032394 (6-Methylcoumarin)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2    4    7                                                       
CONECT    3    5    8                                                       
CONECT    4    2    9                                                       
CONECT    5    3   10                                                       
CONECT    6    7    8                                                       
CONECT    7    1    2    6                                                  
CONECT    8    3    6    9                                                  
CONECT    9    4    8   12                                                  
CONECT   10    5   11   12                                                  
CONECT   11   10                                                            
CONECT   12    9   10                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   26    0
END
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3D PDB for HMDB0032394 (6-Methylcoumarin)

COMPND    HMDB0032394
HETATM    1  C1  UNL     1       3.201   0.321  -0.025  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.772  -0.081  -0.034  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.420  -1.410  -0.115  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.094  -1.798  -0.124  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.930  -0.859  -0.051  1.00  0.00           C  
HETATM    6  O1  UNL     1      -2.191  -1.221  -0.060  1.00  0.00           O  
HETATM    7  C6  UNL     1      -3.185  -0.350   0.009  1.00  0.00           C  
HETATM    8  O2  UNL     1      -4.394  -0.712  -0.000  1.00  0.00           O  
HETATM    9  C7  UNL     1      -2.923   1.002   0.093  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.610   1.400   0.103  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.589   0.463   0.030  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.745   0.838   0.038  1.00  0.00           C  
HETATM   13  H1  UNL     1       3.580   0.307   1.038  1.00  0.00           H  
HETATM   14  H2  UNL     1       3.258   1.409  -0.314  1.00  0.00           H  
HETATM   15  H3  UNL     1       3.842  -0.317  -0.641  1.00  0.00           H  
HETATM   16  H4  UNL     1       2.193  -2.178  -0.174  1.00  0.00           H  
HETATM   17  H5  UNL     1      -0.191  -2.840  -0.188  1.00  0.00           H  
HETATM   18  H6  UNL     1      -3.747   1.723   0.149  1.00  0.00           H  
HETATM   19  H7  UNL     1      -1.327   2.429   0.166  1.00  0.00           H  
HETATM   20  H8  UNL     1       0.979   1.874   0.102  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3    3   12
CONECT    3    4   16
CONECT    4    5    5   17
CONECT    5    6   11
CONECT    6    7
CONECT    7    8    8    9
CONECT    9   10   10   18
CONECT   10   11   19
CONECT   11   12   12
CONECT   12   20
END
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SMILES for HMDB0032394 (6-Methylcoumarin)

CC1=CC2=C(OC(=O)C=C2)C=C1
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INCHI for HMDB0032394 (6-Methylcoumarin)

InChI=1S/C10H8O2/c1-7-2-4-9-8(6-7)3-5-10(11)12-9/h2-6H,1H3
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View in JSmolView Stereo Labels
Synonyms
Chemical FormulaC10H8O2
Average Molecular Weight160.1693
Monoisotopic Molecular Weight160.0524295
IUPAC Name6-methyl-2H-chromen-2-one
Traditional Name6-methylchromen-2-one
CAS Registry Number92-48-8
SMILES
CC1=CC2=C(OC(=O)C=C2)C=C1
InChI Identifier
InChI=1S/C10H8O2/c1-7-2-4-9-8(6-7)3-5-10(11)12-9/h2-6H,1H3
InChI KeyFXFYOPQLGGEACP-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one).
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCoumarins and derivatives
Sub ClassNot Available
Direct ParentCoumarins and derivatives
Alternative Parents
Substituents
  • Coumarin
  • 1-benzopyran
  • Benzopyran
  • Pyranone
  • Benzenoid
  • Pyran
  • Heteroaromatic compound
  • Lactone
  • Oxacycle
  • Organoheterocyclic compound
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point76.5 °CNot 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
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB009822
KNApSAcK IDNot Available
Chemspider ID6825
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkMethylcoumarin
METLIN IDNot Available
PubChem Compound7092
PDB IDNot Available
ChEBI ID563586
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 References
  1. (). EAFUS: Everything Added to Food in the United States.. .