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Showing NP-Card for 1-Phenyl-1,3-pentadecanedione (NP0335657)

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Record Information
Version2.0
Created at2024-09-11 02:37:16 UTC
Updated at2024-09-11 02:37:17 UTC
NP-MRD IDNP0335657
Secondary Accession NumbersNone
Natural Product Identification
Common Name1-Phenyl-1,3-pentadecanedione
Description1-Phenyl-1,3-pentadecanedione, also known as 1-benzoyl-2-tetradecanone, 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-pentadecanedione is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, 1-Phenyl-1,3-pentadecanedione has been detected, but not quantified in, fats and oils. This could make 1-phenyl-1,3-pentadecanedione a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0335657 (1-Phenyl-1,3-pentadecanedione)


  Mrv0541 05061308342D          

 23 23  0  0  0  0            999 V2000
    5.0013    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    9.4875    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
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
 14 10  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  2  0  0  0  0
 17 14  1  0  0  0  0
 19 15  2  0  0  0  0
 19 16  1  0  0  0  0
 20 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  2  0  0  0  0
 23 21  2  0  0  0  0
M  END
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3D MOL for NP0335657 (1-Phenyl-1,3-pentadecanedione)

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3D SDF for NP0335657 (1-Phenyl-1,3-pentadecanedione)

  Mrv0541 05061308342D          

 23 23  0  0  0  0            999 V2000
    5.0013    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    9.4875    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
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
 14 10  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  2  0  0  0  0
 17 14  1  0  0  0  0
 19 15  2  0  0  0  0
 19 16  1  0  0  0  0
 20 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  2  0  0  0  0
 23 21  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0335657

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H32O2/c1-2-3-4-5-6-7-8-9-10-14-17-20(22)18-21(23)19-15-12-11-13-16-19/h11-13,15-16H,2-10,14,17-18H2,1H3

> <INCHI_KEY>
LRUAQNOCINSQGB-UHFFFAOYSA-N

> <FORMULA>
C21H32O2

> <MOLECULAR_WEIGHT>
316.4776

> <EXACT_MASS>
316.240230268

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
39.94807388873164

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
6.81

> <JCHEM_LOGP>
6.898969800333333

> <ALOGPS_LOGS>
-6.38

> <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>
96.99289999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.31e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0335657 (1-Phenyl-1,3-pentadecanedione)
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PDB for NP0335657 (1-Phenyl-1,3-pentadecanedione)
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       9.336  16.170   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.669  15.400   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.003  16.170   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.337  15.400   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.671  16.170   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.004  15.400   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.338  16.170   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.672  15.400   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      20.005  16.170   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      21.339  15.400   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      32.008  13.860   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      32.008  15.400   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      30.675  13.090   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      22.673  16.170   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      30.675  16.170   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      29.341  13.860   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      24.006  15.400   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      26.674  15.400   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      29.341  15.400   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      25.340  16.170   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      28.007  16.170   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      25.340  17.710   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      28.007  17.710   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   14                                                       
CONECT   11   12   13                                                       
CONECT   12   11   15                                                       
CONECT   13   11   16                                                       
CONECT   14   10   17                                                       
CONECT   15   12   19                                                       
CONECT   16   13   19                                                       
CONECT   17   14   20                                                       
CONECT   18   20   21                                                       
CONECT   19   15   16   21                                                  
CONECT   20   17   18   22                                                  
CONECT   21   18   19   23                                                  
CONECT   22   20                                                            
CONECT   23   21                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   46    0
END

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3D PDB for NP0335657 (1-Phenyl-1,3-pentadecanedione)
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SMILES for NP0335657 (1-Phenyl-1,3-pentadecanedione)
CCCCCCCCCCCCC(=O)CC(=O)C1=CC=CC=C1
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INCHI for NP0335657 (1-Phenyl-1,3-pentadecanedione)
InChI=1S/C21H32O2/c1-2-3-4-5-6-7-8-9-10-14-17-20(22)18-21(23)19-15-12-11-13-16-19/h11-13,15-16H,2-10,14,17-18H2,1H3
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Synonyms
ValueSource
1-Benzoyl-2-tetradecanoneHMDB
Chemical FormulaC21H32O2
Average Mass316.4776 Da
Monoisotopic Mass316.24023 Da
IUPAC Name1-phenylpentadecane-1,3-dione
Traditional Name1-phenylpentadecane-1,3-dione
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCC(=O)CC(=O)C1=CC=CC=C1
InChI Identifier
InChI=1S/C21H32O2/c1-2-3-4-5-6-7-8-9-10-14-17-20(22)18-21(23)19-15-12-11-13-16-19/h11-13,15-16H,2-10,14,17-18H2,1H3
InChI KeyLRUAQNOCINSQGB-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
logP6.81ALOGPS
logP6.9ChemAxon
logS-6.4ALOGPS
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 Count14ChemAxon
Refractivity96.99 m³·mol⁻¹ChemAxon
Polarizability39.95 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0035580  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB014272  
KNApSAcK IDNot Available
Chemspider ID14602060  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound23036634  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available