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Showing NP-Card for 1-Phenyl-1,3-heneicosanedione (NP0335666)

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Record Information
Version2.0
Created at2024-09-11 02:39:42 UTC
Updated at2024-09-11 02:39:42 UTC
NP-MRD IDNP0335666
Secondary Accession NumbersNone
Natural Product Identification
Common Name1-Phenyl-1,3-heneicosanedione
Description1-Phenyl-1,3-heneicosanedione, also known as 1-benzoyl-2-eicosanone, belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. 1-Phenyl-1,3-heneicosanedione is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, 1-Phenyl-1,3-heneicosanedione has been detected, but not quantified in, fats and oils. This could make 1-phenyl-1,3-heneicosanedione a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0335666 (1-Phenyl-1,3-heneicosanedione)


  Mrv0541 05061308342D          

 29 29  0  0  0  0            999 V2000
    7.1447   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   13.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341   13.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  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
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 18 17  2  0  0  0  0
 19 17  1  0  0  0  0
 20 16  1  0  0  0  0
 21 18  1  0  0  0  0
 22 19  2  0  0  0  0
 23 20  1  0  0  0  0
 25 21  2  0  0  0  0
 25 22  1  0  0  0  0
 26 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  2  0  0  0  0
 29 27  2  0  0  0  0
M  END
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3D MOL for NP0335666 (1-Phenyl-1,3-heneicosanedione)

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3D SDF for NP0335666 (1-Phenyl-1,3-heneicosanedione)

  Mrv0541 05061308342D          

 29 29  0  0  0  0            999 V2000
    7.1447   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   13.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341   13.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  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
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 18 17  2  0  0  0  0
 19 17  1  0  0  0  0
 20 16  1  0  0  0  0
 21 18  1  0  0  0  0
 22 19  2  0  0  0  0
 23 20  1  0  0  0  0
 25 21  2  0  0  0  0
 25 22  1  0  0  0  0
 26 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  2  0  0  0  0
 29 27  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0335666

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCCC(=O)CC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26(28)24-27(29)25-21-18-17-19-22-25/h17-19,21-22H,2-16,20,23-24H2,1H3

> <INCHI_KEY>
PVCWUUNBWBIRPO-UHFFFAOYSA-N

> <FORMULA>
C27H44O2

> <MOLECULAR_WEIGHT>
400.6371

> <EXACT_MASS>
400.334130652

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
52.842225759462906

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-phenylhenicosane-1,3-dione

> <ALOGPS_LOGP>
8.93

> <JCHEM_LOGP>
9.566381790333335

> <ALOGPS_LOGS>
-7.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.926501526488792

> <JCHEM_PKA_STRONGEST_BASIC>
-7.232347331897381

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
124.59889999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.20e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-phenylhenicosane-1,3-dione

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0335666 (1-Phenyl-1,3-heneicosanedione)
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PDB for NP0335666 (1-Phenyl-1,3-heneicosanedione)
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      13.337  23.100   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.671  22.330   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.004  23.100   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.338  22.330   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      18.672  23.100   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      20.005  22.330   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      21.339  23.100   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      22.673  22.330   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      24.006  23.100   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      25.340  22.330   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      26.674  23.100   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      28.007  22.330   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      29.341  23.100   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      30.675  22.330   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      32.008  23.100   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      33.342  22.330   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      44.011  20.790   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      44.011  22.330   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      42.678  20.020   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      34.676  23.100   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      42.678  23.100   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      41.344  20.790   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      36.009  22.330   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      38.677  22.330   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      41.344  22.330   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      37.343  23.100   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      40.010  23.100   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      37.343  24.640   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      40.010  24.640   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   20                                                       
CONECT   17   18   19                                                       
CONECT   18   17   21                                                       
CONECT   19   17   22                                                       
CONECT   20   16   23                                                       
CONECT   21   18   25                                                       
CONECT   22   19   25                                                       
CONECT   23   20   26                                                       
CONECT   24   26   27                                                       
CONECT   25   21   22   27                                                  
CONECT   26   23   24   28                                                  
CONECT   27   24   25   29                                                  
CONECT   28   26                                                            
CONECT   29   27                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   58    0
END

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3D PDB for NP0335666 (1-Phenyl-1,3-heneicosanedione)
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SMILES for NP0335666 (1-Phenyl-1,3-heneicosanedione)
CCCCCCCCCCCCCCCCCCC(=O)CC(=O)C1=CC=CC=C1
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INCHI for NP0335666 (1-Phenyl-1,3-heneicosanedione)
InChI=1S/C27H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26(28)24-27(29)25-21-18-17-19-22-25/h17-19,21-22H,2-16,20,23-24H2,1H3
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Synonyms
ValueSource
1-Benzoyl-2-eicosanoneHMDB
Chemical FormulaC27H44O2
Average Mass400.6371 Da
Monoisotopic Mass400.33413 Da
IUPAC Name1-phenylhenicosane-1,3-dione
Traditional Name1-phenylhenicosane-1,3-dione
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCCCCC(=O)CC(=O)C1=CC=CC=C1
InChI Identifier
InChI=1S/C27H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26(28)24-27(29)25-21-18-17-19-22-25/h17-19,21-22H,2-16,20,23-24H2,1H3
InChI KeyPVCWUUNBWBIRPO-UHFFFAOYSA-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 alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassCarbonyl compounds  
Direct ParentAlkyl-phenylketones  
Alternative Parents
Substituents
  • Alkyl-phenylketone
    • 

  • Butyrophenone
    • 

  • Aryl alkyl ketone
    • 

  • Benzoyl
    • 

  • 1,3-diketone
    • 

  • Benzenoid
    • 

  • 1,3-dicarbonyl compound
    • 

  • Monocyclic benzene moiety
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic 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
logP8.93ALOGPS
logP9.57ChemAxon
logS-7.3ALOGPS
pKa (Strongest Acidic)8.93ChemAxon
pKa (Strongest Basic)-7.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area34.14 ŲChemAxon
Rotatable Bond Count20ChemAxon
Refractivity124.6 m³·mol⁻¹ChemAxon
Polarizability52.84 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0035585  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB014277  
KNApSAcK IDNot Available
Chemspider ID14602054  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound23036629  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available