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Showing metabocard for 3,6-Dimethyl-2(3H)-benzofuranone (HMDB0038893)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 00:14:31 UTC
Update Date2023-02-21 17:26:46 UTC
HMDB IDHMDB0038893
Secondary Accession Numbers
  • HMDB38893
Metabolite Identification
Common Name3,6-Dimethyl-2(3H)-benzofuranone
Description3,6-Dimethyl-2(3H)-benzofuranone 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. 3,6-Dimethyl-2(3H)-benzofuranone is a coconut tasting compound. Based on a literature review very few articles have been published on 3,6-Dimethyl-2(3H)-benzofuranone.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0038893 (3,6-Dimethyl-2(3H)-benzofuranone)

  Mrv0541 05061310432D          

 12 13  0  0  0  0            999 V2000
    4.7079   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  6  1  1  0  0  0  0
  6  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  2  1  0  0  0  0
  8  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  5  1  0  0  0  0
  9  8  2  0  0  0  0
 10  7  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
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3D MOL for HMDB0038893 (3,6-Dimethyl-2(3H)-benzofuranone)

HMDB0038893
     RDKit          3D
3,6-Dimethyl-2(3H)-benzofuranone
 22 23  0  0  0  0  0  0  0  0999 V2000
    3.5625    0.5426    0.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1107    0.1957    0.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6306   -0.7875    1.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2810   -1.0584    1.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6197   -0.3905    0.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1222    0.5987   -0.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2330    0.8984   -0.6574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1778    1.1644   -1.3620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3666    0.5617   -1.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5030    0.8276   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1072   -0.4740    0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8602   -0.2432    1.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6453    1.6358    0.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0586   -0.0098    0.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0082    0.1786   -0.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3512   -1.3019    1.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0825   -1.8314    1.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5813    1.6793   -1.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3882   -1.4981   -0.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0159    0.8187    1.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8708   -0.7178    1.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3482   -0.7890    2.1088 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
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
  7  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
  7 18  1  0
 11 19  1  0
 12 20  1  0
 12 21  1  0
 12 22  1  0
M  END
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3D SDF for HMDB0038893 (3,6-Dimethyl-2(3H)-benzofuranone)

  Mrv0541 05061310432D          

 12 13  0  0  0  0            999 V2000
    4.7079   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  6  1  1  0  0  0  0
  6  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  2  1  0  0  0  0
  8  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  5  1  0  0  0  0
  9  8  2  0  0  0  0
 10  7  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>
HMDB0038893

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1C(=O)OC2=C1C=CC(C)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C10H10O2/c1-6-3-4-8-7(2)10(11)12-9(8)5-6/h3-5,7H,1-2H3

> <INCHI_KEY>
JSJKAEKKWQOCEZ-UHFFFAOYSA-N

> <FORMULA>
C10H10O2

> <MOLECULAR_WEIGHT>
162.1852

> <EXACT_MASS>
162.068079564

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
17.36347896212701

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,6-dimethyl-2,3-dihydro-1-benzofuran-2-one

> <ALOGPS_LOGP>
2.58

> <JCHEM_LOGP>
2.4980084616666667

> <ALOGPS_LOGS>
-2.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.887950659543542

> <JCHEM_PKA_STRONGEST_BASIC>
-7.272174804949284

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
45.47000000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.51e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,6-dimethyl-3H-1-benzofuran-2-one

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0038893 (3,6-Dimethyl-2(3H)-benzofuranone)

HMDB0038893
     RDKit          3D
3,6-Dimethyl-2(3H)-benzofuranone
 22 23  0  0  0  0  0  0  0  0999 V2000
    3.5625    0.5426    0.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1107    0.1957    0.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6306   -0.7875    1.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2810   -1.0584    1.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6197   -0.3905    0.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1222    0.5987   -0.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2330    0.8984   -0.6574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1778    1.1644   -1.3620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3666    0.5617   -1.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5030    0.8276   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1072   -0.4740    0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8602   -0.2432    1.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6453    1.6358    0.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0586   -0.0098    0.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0082    0.1786   -0.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3512   -1.3019    1.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0825   -1.8314    1.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5813    1.6793   -1.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3882   -1.4981   -0.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0159    0.8187    1.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8708   -0.7178    1.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3482   -0.7890    2.1088 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
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
  7  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
  7 18  1  0
 11 19  1  0
 12 20  1  0
 12 21  1  0
 12 22  1  0
M  END
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PDB for HMDB0038893 (3,6-Dimethyl-2(3H)-benzofuranone)

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       8.788  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.846   3.481   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.454   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.322   2.016   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.417   0.770   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.877   0.770   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       3.322  -0.476   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2    7                                                            
CONECT    3    4    6                                                       
CONECT    4    3    8                                                       
CONECT    5    6    9                                                       
CONECT    6    1    3    5                                                  
CONECT    7    2    8   10                                                  
CONECT    8    4    7    9                                                  
CONECT    9    5    8   12                                                  
CONECT   10    7   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 HMDB0038893 (3,6-Dimethyl-2(3H)-benzofuranone)

COMPND    HMDB0038893
HETATM    1  C1  UNL     1       3.562   0.543   0.116  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.111   0.196   0.170  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.631  -0.787   1.005  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.281  -1.058   1.006  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.620  -0.390   0.207  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.122   0.599  -0.630  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.233   0.898  -0.657  1.00  0.00           C  
HETATM    8  O1  UNL     1      -1.178   1.164  -1.362  1.00  0.00           O  
HETATM    9  C8  UNL     1      -2.367   0.562  -1.018  1.00  0.00           C  
HETATM   10  O2  UNL     1      -3.503   0.828  -1.483  1.00  0.00           O  
HETATM   11  C9  UNL     1      -2.107  -0.474   0.006  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.860  -0.243   1.283  1.00  0.00           C  
HETATM   13  H1  UNL     1       3.645   1.636   0.207  1.00  0.00           H  
HETATM   14  H2  UNL     1       4.059  -0.010   0.930  1.00  0.00           H  
HETATM   15  H3  UNL     1       4.008   0.179  -0.839  1.00  0.00           H  
HETATM   16  H4  UNL     1       2.351  -1.302   1.625  1.00  0.00           H  
HETATM   17  H5  UNL     1      -0.082  -1.831   1.665  1.00  0.00           H  
HETATM   18  H6  UNL     1       1.581   1.679  -1.327  1.00  0.00           H  
HETATM   19  H7  UNL     1      -2.388  -1.498  -0.353  1.00  0.00           H  
HETATM   20  H8  UNL     1      -3.016   0.819   1.527  1.00  0.00           H  
HETATM   21  H9  UNL     1      -3.871  -0.718   1.194  1.00  0.00           H  
HETATM   22  H10 UNL     1      -2.348  -0.789   2.109  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3    3    7
CONECT    3    4   16
CONECT    4    5    5   17
CONECT    5    6   11
CONECT    6    7    7    8
CONECT    7   18
CONECT    8    9
CONECT    9   10   10   11
CONECT   11   12   19
CONECT   12   20   21   22
END
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SMILES for HMDB0038893 (3,6-Dimethyl-2(3H)-benzofuranone)

CC1C(=O)OC2=C1C=CC(C)=C2
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INCHI for HMDB0038893 (3,6-Dimethyl-2(3H)-benzofuranone)

InChI=1S/C10H10O2/c1-6-3-4-8-7(2)10(11)12-9(8)5-6/h3-5,7H,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
FEMA 3863HMDB
FuramintonHMDB
Chemical FormulaC10H10O2
Average Molecular Weight162.1852
Monoisotopic Molecular Weight162.068079564
IUPAC Name3,6-dimethyl-2,3-dihydro-1-benzofuran-2-one
Traditional Name3,6-dimethyl-3H-1-benzofuran-2-one
CAS Registry Number65817-24-5
SMILES
CC1C(=O)OC2=C1C=CC(C)=C2
InChI Identifier
InChI=1S/C10H10O2/c1-6-3-4-8-7(2)10(11)12-9(8)5-6/h3-5,7H,1-2H3
InChI KeyJSJKAEKKWQOCEZ-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
  • Coumaran
  • Benzofuran
  • Benzenoid
  • Lactone
  • Carboxylic acid ester
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point64.00 °C. @ 0.08 mm HgThe Good Scents Company Information System
Water Solubility3934 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.433 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Membrane
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 IDFDB018355
KNApSAcK IDNot Available
Chemspider ID7969675
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound9793908
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1548341
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .