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Showing NP-Card for Cepanone (NP0047367)

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Record Information
Version2.0
Created at2022-03-17 20:39:01 UTC
Updated at2022-03-17 20:39:01 UTC
NP-MRD IDNP0047367
Secondary Accession NumbersNone
Natural Product Identification
Common NameCepanone
DescriptionCepanone belongs to the class of organic compounds known as furanones. Furanones are compounds containing a furan ring bearing a ketone group. Cepanone is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Cepanone has been detected, but not quantified in, garden onions and onion-family vegetables. This could make cepanone a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0047367 (Cepanone)


  Mrv0541 05061306212D          

 15 15  0  0  0  0            999 V2000
   -0.5662    5.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2758    5.4539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1483    6.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8628    5.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5772    6.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2917    5.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0062    6.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7206    5.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4351    6.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0428    4.6532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4553    5.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2358    4.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1496    5.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6227    4.2727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9033    5.9808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 11  2  1  0  0  0  0
 11 10  2  0  0  0  0
 12 10  1  0  0  0  0
 13  9  1  0  0  0  0
 13 12  1  0  0  0  0
 14 12  2  0  0  0  0
 15 11  1  0  0  0  0
 15 13  1  0  0  0  0
M  END
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3D MOL for NP0047367 (Cepanone)

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3D SDF for NP0047367 (Cepanone)

  Mrv0541 05061306212D          

 15 15  0  0  0  0            999 V2000
   -0.5662    5.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2758    5.4539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1483    6.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8628    5.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5772    6.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2917    5.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0062    6.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7206    5.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4351    6.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0428    4.6532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4553    5.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2358    4.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1496    5.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6227    4.2727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9033    5.9808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 11  2  1  0  0  0  0
 11 10  2  0  0  0  0
 12 10  1  0  0  0  0
 13  9  1  0  0  0  0
 13 12  1  0  0  0  0
 14 12  2  0  0  0  0
 15 11  1  0  0  0  0
 15 13  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0047367

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCC1OC(C)=CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H22O2/c1-3-4-5-6-7-8-9-13-12(14)10-11(2)15-13/h10,13H,3-9H2,1-2H3

> <INCHI_KEY>
ZLLDSWALGJWTSW-UHFFFAOYSA-N

> <FORMULA>
C13H22O2

> <MOLECULAR_WEIGHT>
210.3126

> <EXACT_MASS>
210.161979948

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
26.077566641170343

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-methyl-2-octyl-2,3-dihydrofuran-3-one

> <ALOGPS_LOGP>
3.76

> <JCHEM_LOGP>
3.917354760333333

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.4330329074122

> <JCHEM_PKA_STRONGEST_BASIC>
-4.8296334910726015

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
63.455300000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-methyl-2-octyl-2H-furan-3-one

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0047367 (Cepanone)
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PDB for NP0047367 (Cepanone)
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      -1.057  10.538   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.581  10.181   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.277  11.308   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.611  10.538   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.944  11.308   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.278  10.538   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.612  11.308   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.945  10.538   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.279  11.308   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.280   8.686   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.050  10.020   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.773   9.006   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.613  10.538   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       8.629   7.976   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      11.019  11.164   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   11                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   13                                                       
CONECT   10   11   12                                                       
CONECT   11    2   10   15                                                  
CONECT   12   10   13   14                                                  
CONECT   13    9   12   15                                                  
CONECT   14   12                                                            
CONECT   15   11   13                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

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3D PDB for NP0047367 (Cepanone)
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SMILES for NP0047367 (Cepanone)
CCCCCCCCC1OC(C)=CC1=O
Download
INCHI for NP0047367 (Cepanone)
InChI=1S/C13H22O2/c1-3-4-5-6-7-8-9-13-12(14)10-11(2)15-13/h10,13H,3-9H2,1-2H3
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View in JSmol
Synonyms
ValueSource
2,3-Dihydro-2-N-octyl-5-methyl-furan-3-oneHMDB
2,3-Dihydro-5-methyl-2-N-octylfuran-3-oneHMDB
2H-Furan-3-one, 5-methyl-2-octylHMDB
5-Methyl-2-octyl-3(2H)-furanoneHMDB
Chemical FormulaC13H22O2
Average Mass210.3126 Da
Monoisotopic Mass210.16198 Da
IUPAC Name5-methyl-2-octyl-2,3-dihydrofuran-3-one
Traditional Name5-methyl-2-octyl-2H-furan-3-one
CAS Registry Number57877-72-2
SMILES
CCCCCCCCC1OC(C)=CC1=O
InChI Identifier
InChI=1S/C13H22O2/c1-3-4-5-6-7-8-9-13-12(14)10-11(2)15-13/h10,13H,3-9H2,1-2H3
InChI KeyZLLDSWALGJWTSW-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Allium cepaFooDB
    • Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Allium fistulosumFooDB
    • 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 furanones. Furanones are compounds containing a furan ring bearing a ketone group.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassDihydrofurans  
Sub ClassFuranones  
Direct ParentFuranones  
Alternative Parents
Substituents
  • 3-furanone
    • 

  • Vinylogous ester
    • 

  • Cyclic ketone
    • 

  • Ketone
    • 

  • Oxacycle
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic 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
logP3.76ALOGPS
logP3.92ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)8.43ChemAxon
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity63.46 m³·mol⁻¹ChemAxon
Polarizability26.08 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0032098  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB008816  
KNApSAcK IDNot Available
Chemspider ID461360  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound529383  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available