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Showing NP-Card for 1-Phenyl-1,3-docosanedione (NP0336385)

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Record Information
Version2.0
Created at2024-09-11 06:01:46 UTC
Updated at2024-09-11 06:01:46 UTC
NP-MRD IDNP0336385
Secondary Accession NumbersNone
Natural Product Identification
Common Name1-Phenyl-1,3-docosanedione
Description1-Phenyl-1,3-docosanedione, also known as 1-benzoyl-2-heneicosanone, 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-docosanedione is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, 1-Phenyl-1,3-docosanedione has been detected, but not quantified in, fats and oils. This could make 1-phenyl-1,3-docosanedione a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0336385 (1-Phenyl-1,3-docosanedione)


  Mrv0541 05061308342D          

 30 30  0  0  0  0            999 V2000
    8.5737   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486   14.4375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775   14.4375    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
 17 16  1  0  0  0  0
 19 18  2  0  0  0  0
 20 18  1  0  0  0  0
 21 17  1  0  0  0  0
 22 19  1  0  0  0  0
 23 20  2  0  0  0  0
 24 21  1  0  0  0  0
 26 22  2  0  0  0  0
 26 23  1  0  0  0  0
 27 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  2  0  0  0  0
 30 28  2  0  0  0  0
M  END
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3D MOL for NP0336385 (1-Phenyl-1,3-docosanedione)

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3D SDF for NP0336385 (1-Phenyl-1,3-docosanedione)

  Mrv0541 05061308342D          

 30 30  0  0  0  0            999 V2000
    8.5737   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486   14.4375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775   14.4375    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
 17 16  1  0  0  0  0
 19 18  2  0  0  0  0
 20 18  1  0  0  0  0
 21 17  1  0  0  0  0
 22 19  1  0  0  0  0
 23 20  2  0  0  0  0
 24 21  1  0  0  0  0
 26 22  2  0  0  0  0
 26 23  1  0  0  0  0
 27 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  2  0  0  0  0
 30 28  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0336385

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C28H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-27(29)25-28(30)26-22-19-18-20-23-26/h18-20,22-23H,2-17,21,24-25H2,1H3

> <INCHI_KEY>
XXJYXMGEJZQJKL-UHFFFAOYSA-N

> <FORMULA>
C28H46O2

> <MOLECULAR_WEIGHT>
414.6636

> <EXACT_MASS>
414.349780716

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
54.91992852963591

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
9.19

> <JCHEM_LOGP>
10.010950455333333

> <ALOGPS_LOGS>
-7.34

> <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>
129.19989999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.88e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0336385 (1-Phenyl-1,3-docosanedione)
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PDB for NP0336385 (1-Phenyl-1,3-docosanedione)
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      16.004  24.640   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.338  25.410   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.672  24.640   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      20.005  25.410   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      21.339  24.640   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      22.673  25.410   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      24.006  24.640   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      25.340  25.410   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      26.674  24.640   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      28.007  25.410   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      29.341  24.640   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      30.675  25.410   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      32.008  24.640   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      33.342  25.410   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      34.676  24.640   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      36.009  25.410   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      37.343  24.640   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      48.013  23.100   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      48.013  24.640   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      46.679  22.330   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      38.677  25.410   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      46.679  25.410   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      45.345  23.100   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      40.010  24.640   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      42.678  24.640   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      45.345  24.640   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      41.344  25.410   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      44.011  25.410   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      41.344  26.950   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      44.011  26.950   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   17                                                       
CONECT   17   16   21                                                       
CONECT   18   19   20                                                       
CONECT   19   18   22                                                       
CONECT   20   18   23                                                       
CONECT   21   17   24                                                       
CONECT   22   19   26                                                       
CONECT   23   20   26                                                       
CONECT   24   21   27                                                       
CONECT   25   27   28                                                       
CONECT   26   22   23   28                                                  
CONECT   27   24   25   29                                                  
CONECT   28   25   26   30                                                  
CONECT   29   27                                                            
CONECT   30   28                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   60    0
END

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3D PDB for NP0336385 (1-Phenyl-1,3-docosanedione)
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SMILES for NP0336385 (1-Phenyl-1,3-docosanedione)
CCCCCCCCCCCCCCCCCCCC(=O)CC(=O)C1=CC=CC=C1
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INCHI for NP0336385 (1-Phenyl-1,3-docosanedione)
InChI=1S/C28H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-27(29)25-28(30)26-22-19-18-20-23-26/h18-20,22-23H,2-17,21,24-25H2,1H3
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Synonyms
ValueSource
1-Benzoyl-2-heneicosanoneHMDB
Chemical FormulaC28H46O2
Average Mass414.6636 Da
Monoisotopic Mass414.34978 Da
IUPAC Name1-phenyldocosane-1,3-dione
Traditional Name1-phenyldocosane-1,3-dione
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)CC(=O)C1=CC=CC=C1
InChI Identifier
InChI=1S/C28H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-27(29)25-28(30)26-22-19-18-20-23-26/h18-20,22-23H,2-17,21,24-25H2,1H3
InChI KeyXXJYXMGEJZQJKL-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
logP9.19ALOGPS
logP10.01ChemAxon
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 Count21ChemAxon
Refractivity129.2 m³·mol⁻¹ChemAxon
Polarizability54.92 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0035586  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB014278  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound101970115  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available