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Showing NP-Card for (E)-6-Methyl-6-(5-methyl-2-furanyl)-3-hepten-2-one (NP0334892)

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Record Information
Version2.0
Created at2024-09-10 22:57:46 UTC
Updated at2024-09-10 22:57:46 UTC
NP-MRD IDNP0334892
Secondary Accession NumbersNone
Natural Product Identification
Common Name(E)-6-Methyl-6-(5-methyl-2-furanyl)-3-hepten-2-one
Description(E)-6-Methyl-6-(5-methyl-2-furanyl)-3-hepten-2-one belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom (E)-6-Methyl-6-(5-methyl-2-furanyl)-3-hepten-2-one is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, (E)-6-Methyl-6-(5-methyl-2-furanyl)-3-hepten-2-one has been detected, but not quantified in, several different foods, such as fruits, green vegetables, herbs and spices, and tea. This could make (e)-6-methyl-6-(5-methyl-2-furanyl)-3-hepten-2-one a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0334892 ((E)-6-Methyl-6-(5-methyl-2-furanyl)-3-hepten-2-one)


  Mrv0541 05061306592D          

 15 15  0  0  0  0            999 V2000
    3.4256    2.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2572    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3928    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    2.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    2.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112    4.0018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  8  7  1  0  0  0  0
  9  5  1  0  0  0  0
 10  1  1  0  0  0  0
 10  6  1  0  0  0  0
 11  2  1  0  0  0  0
 11  7  2  0  0  0  0
 12  8  2  0  0  0  0
 13  3  1  0  0  0  0
 13  4  1  0  0  0  0
 13  9  1  0  0  0  0
 13 12  1  0  0  0  0
 14 10  2  0  0  0  0
 15 11  1  0  0  0  0
 15 12  1  0  0  0  0
M  END
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3D MOL for NP0334892 ((E)-6-Methyl-6-(5-methyl-2-furanyl)-3-hepten-2-one)

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3D SDF for NP0334892 ((E)-6-Methyl-6-(5-methyl-2-furanyl)-3-hepten-2-one)

  Mrv0541 05061306592D          

 15 15  0  0  0  0            999 V2000
    3.4256    2.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2572    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3928    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    2.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    2.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112    4.0018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  8  7  1  0  0  0  0
  9  5  1  0  0  0  0
 10  1  1  0  0  0  0
 10  6  1  0  0  0  0
 11  2  1  0  0  0  0
 11  7  2  0  0  0  0
 12  8  2  0  0  0  0
 13  3  1  0  0  0  0
 13  4  1  0  0  0  0
 13  9  1  0  0  0  0
 13 12  1  0  0  0  0
 14 10  2  0  0  0  0
 15 11  1  0  0  0  0
 15 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0334892

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)\C=C\CC(C)(C)C1=CC=C(C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C13H18O2/c1-10(14)6-5-9-13(3,4)12-8-7-11(2)15-12/h5-8H,9H2,1-4H3/b6-5+

> <INCHI_KEY>
FBIJIFHUILHPFS-AATRIKPKSA-N

> <FORMULA>
C13H18O2

> <MOLECULAR_WEIGHT>
206.2808

> <EXACT_MASS>
206.13067982

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
24.11630449906454

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3E)-6-methyl-6-(5-methylfuran-2-yl)hept-3-en-2-one

> <ALOGPS_LOGP>
3.71

> <JCHEM_LOGP>
3.119023296

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.851488415085708

> <JCHEM_PKA_STRONGEST_BASIC>
-2.3450434445797788

> <JCHEM_POLAR_SURFACE_AREA>
30.21

> <JCHEM_REFRACTIVITY>
62.37730000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.35e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3E)-6-methyl-6-(5-methylfuran-2-yl)hept-3-en-2-one

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0334892 ((E)-6-Methyl-6-(5-methyl-2-furanyl)-3-hepten-2-one)
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PDB for NP0334892 ((E)-6-Methyl-6-(5-methyl-2-furanyl)-3-hepten-2-one)
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       6.394   5.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.615  -1.536   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.480   3.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.600   3.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.393   5.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.727   5.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.060   5.160   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.061   5.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       5.061   7.470   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -0.186   1.175   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   11                                                            
CONECT    3   13                                                            
CONECT    4   13                                                            
CONECT    5    6    9                                                       
CONECT    6    5   10                                                       
CONECT    7    8   11                                                       
CONECT    8    7   12                                                       
CONECT    9    5   13                                                       
CONECT   10    1    6   14                                                  
CONECT   11    2    7   15                                                  
CONECT   12    8   13   15                                                  
CONECT   13    3    4    9   12                                             
CONECT   14   10                                                            
CONECT   15   11   12                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

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3D PDB for NP0334892 ((E)-6-Methyl-6-(5-methyl-2-furanyl)-3-hepten-2-one)
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SMILES for NP0334892 ((E)-6-Methyl-6-(5-methyl-2-furanyl)-3-hepten-2-one)
CC(=O)\C=C\CC(C)(C)C1=CC=C(C)O1
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INCHI for NP0334892 ((E)-6-Methyl-6-(5-methyl-2-furanyl)-3-hepten-2-one)
InChI=1S/C13H18O2/c1-10(14)6-5-9-13(3,4)12-8-7-11(2)15-12/h5-8H,9H2,1-4H3/b6-5+
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View in JSmol
SynonymsNot Available
Chemical FormulaC13H18O2
Average Mass206.2808 Da
Monoisotopic Mass206.13068 Da
IUPAC Name(3E)-6-methyl-6-(5-methylfuran-2-yl)hept-3-en-2-one
Traditional Name(3E)-6-methyl-6-(5-methylfuran-2-yl)hept-3-en-2-one
CAS Registry NumberNot Available
SMILES
CC(=O)\C=C\CC(C)(C)C1=CC=C(C)O1
InChI Identifier
InChI=1S/C13H18O2/c1-10(14)6-5-9-13(3,4)12-8-7-11(2)15-12/h5-8H,9H2,1-4H3/b6-5+
InChI KeyFBIJIFHUILHPFS-AATRIKPKSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassHeteroaromatic compounds  
Sub ClassNot Available
Direct ParentHeteroaromatic compounds  
Alternative Parents
Substituents
  • Heteroaromatic compound
    • 

  • Alpha,beta-unsaturated ketone
    • 

  • Furan
    • 

  • Enone
    • 

  • Acryloyl-group
    • 

  • Ketone
    • 

  • Oxacycle
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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
logP3.71ALOGPS
logP3.12ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)19.85ChemAxon
pKa (Strongest Basic)-2.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area30.21 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity62.38 m³·mol⁻¹ChemAxon
Polarizability24.12 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0033196  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB011208  
KNApSAcK IDNot Available
Chemspider ID10387428  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound21767560  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available