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Showing NP-Card for 3-Methyl-1,2-cyclohexanedione (NP0047846)

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Record Information
Version2.0
Created at2022-03-17 20:46:55 UTC
Updated at2022-03-17 20:46:55 UTC
NP-MRD IDNP0047846
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-Methyl-1,2-cyclohexanedione
Description3-Methyl-1,2-cyclohexanedione, also known as fema 3305, belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety. 3-Methyl-1,2-cyclohexanedione is an extremely weak basic (essentially neutral) compound (based on its pKa). 3-Methyl-1,2-cyclohexanedione is a burnt, coffee, and sugar tasting compound. Outside of the human body, 3-Methyl-1,2-cyclohexanedione has been detected, but not quantified in, coffee and coffee products. This could make 3-methyl-1,2-cyclohexanedione a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0047846 (3-Methyl-1,2-cyclohexanedione)


  Mrv0541 05061307332D          

  9  9  0  0  0  0            999 V2000
    0.3072    2.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3072    3.5290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7361    2.7040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0216    2.2915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0216    1.4665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3072    1.0540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4073    1.4665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4073    2.2915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1218    2.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
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3D MOL for NP0047846 (3-Methyl-1,2-cyclohexanedione)

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3D SDF for NP0047846 (3-Methyl-1,2-cyclohexanedione)

  Mrv0541 05061307332D          

  9  9  0  0  0  0            999 V2000
    0.3072    2.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3072    3.5290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7361    2.7040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0216    2.2915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0216    1.4665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3072    1.0540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4073    1.4665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4073    2.2915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1218    2.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0047846

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CCCC(=O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H10O2/c1-5-3-2-4-6(8)7(5)9/h5H,2-4H2,1H3

> <INCHI_KEY>
JDXJKLGWPNXSHL-UHFFFAOYSA-N

> <FORMULA>
C7H10O2

> <MOLECULAR_WEIGHT>
126.1531

> <EXACT_MASS>
126.068079564

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
13.247943241021717

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methylcyclohexane-1,2-dione

> <ALOGPS_LOGP>
1.03

> <JCHEM_LOGP>
1.8758315456666668

> <ALOGPS_LOGS>
-0.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.045855403144753

> <JCHEM_PKA_STRONGEST_BASIC>
-8.564290254058532

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
33.5669

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.74e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methylcyclohexane-1,2-dione

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0047846 (3-Methyl-1,2-cyclohexanedione)
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PDB for NP0047846 (3-Methyl-1,2-cyclohexanedione)
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       0.573   5.047   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.573   6.587   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       3.241   5.047   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.907   4.277   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.907   2.737   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.573   1.967   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.760   2.737   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.760   4.277   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.094   5.047   0.000  0.00  0.00           C+0
CONECT    1    2    4    8                                                  
CONECT    2    1                                                            
CONECT    3    4                                                            
CONECT    4    1    3    5                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    1    7    9                                                  
CONECT    9    8                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END

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3D PDB for NP0047846 (3-Methyl-1,2-cyclohexanedione)
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SMILES for NP0047846 (3-Methyl-1,2-cyclohexanedione)
CC1CCCC(=O)C1=O
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INCHI for NP0047846 (3-Methyl-1,2-cyclohexanedione)
InChI=1S/C7H10O2/c1-5-3-2-4-6(8)7(5)9/h5H,2-4H2,1H3
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Synonyms
ValueSource
2-Hydroxy-3-methyl-2-cyclohexen-1-oneHMDB
FEMA 3305HMDB
Chemical FormulaC7H10O2
Average Mass126.1531 Da
Monoisotopic Mass126.06808 Da
IUPAC Name3-methylcyclohexane-1,2-dione
Traditional Name3-methylcyclohexane-1,2-dione
CAS Registry Number3008-43-3
SMILES
CC1CCCC(=O)C1=O
InChI Identifier
InChI=1S/C7H10O2/c1-5-3-2-4-6(8)7(5)9/h5H,2-4H2,1H3
InChI KeyJDXJKLGWPNXSHL-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Coffea arabica L.FooDB
    • Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Coffea canephoraFooDB
    • Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassCarbonyl compounds  
Direct ParentCyclic ketones  
Alternative Parents
Substituents
  • Cyclic ketone
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.03ALOGPS
logP1.88ChemAxon
logS-0.86ALOGPS
pKa (Strongest Acidic)17.05ChemAxon
pKa (Strongest Basic)-8.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area34.14 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity33.57 m³·mol⁻¹ChemAxon
Polarizability13.25 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0034080  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB012339  
KNApSAcK IDNot Available
Chemspider ID2568901  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound3321360  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available