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Showing NP-Card for 4,6-Hexacosanedione (NP0335215)

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Record Information
Version2.0
Created at2024-09-11 00:35:10 UTC
Updated at2024-09-11 00:35:10 UTC
NP-MRD IDNP0335215
Secondary Accession NumbersNone
Natural Product Identification
Common Name4,6-Hexacosanedione
Description4,6-Hexacosanedione belongs to the class of organic compounds known as beta-diketones. These are organic compounds containing two keto groups separated by a single carbon atom. 4,6-Hexacosanedione is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, 4,6-Hexacosanedione has been detected, but not quantified in, fats and oils. This could make 4,6-hexacosanedione a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0335215 (4,6-Hexacosanedione)


  Mrv0541 05061308332D          

 28 27  0  0  0  0            999 V2000
  -12.5664    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2953    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8520    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5809    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1375    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4230    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7086    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9941    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2796    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5651    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8507    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1362    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4217    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7073    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9928    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2783    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5638    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8494    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1349    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4204    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2940    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8664    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0085    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4374    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1519    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7230    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1519    5.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7230    5.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  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
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22  4  1  0  0  0  0
 23 21  1  0  0  0  0
 25 22  1  0  0  0  0
 25 24  1  0  0  0  0
 26 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  2  0  0  0  0
 28 26  2  0  0  0  0
M  END
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3D MOL for NP0335215 (4,6-Hexacosanedione)

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3D SDF for NP0335215 (4,6-Hexacosanedione)

  Mrv0541 05061308332D          

 28 27  0  0  0  0            999 V2000
  -12.5664    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2953    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8520    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5809    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1375    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4230    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7086    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9941    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2796    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5651    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8507    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1362    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4217    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7073    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9928    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2783    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5638    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8494    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1349    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4204    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2940    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8664    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0085    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4374    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1519    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7230    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1519    5.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7230    5.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  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
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22  4  1  0  0  0  0
 23 21  1  0  0  0  0
 25 22  1  0  0  0  0
 25 24  1  0  0  0  0
 26 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  2  0  0  0  0
 28 26  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0335215

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)CCC

> <INCHI_IDENTIFIER>
InChI=1S/C26H50O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-26(28)24-25(27)22-4-2/h3-24H2,1-2H3

> <INCHI_KEY>
LKWRCPGXXLRXFP-UHFFFAOYSA-N

> <FORMULA>
C26H50O2

> <MOLECULAR_WEIGHT>
394.674

> <EXACT_MASS>
394.381080844

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
54.00996911144532

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hexacosane-4,6-dione

> <ALOGPS_LOGP>
9.25

> <JCHEM_LOGP>
10.176010106

> <ALOGPS_LOGS>
-7.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.812658826134702

> <JCHEM_PKA_STRONGEST_BASIC>
-7.189081185467565

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
122.76279999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.44e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexacosane-4,6-dione

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0335215 (4,6-Hexacosanedione)
Download
PDB for NP0335215 (4,6-Hexacosanedione)
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     -23.457  12.003   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.885  12.773   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -22.124  12.773   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.551  12.003   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -20.790  12.003   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -19.456  12.773   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -18.123  12.003   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -16.789  12.773   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -15.455  12.003   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -14.122  12.773   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -12.788  12.003   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -11.454  12.773   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -10.121  12.003   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -8.787  12.773   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -7.453  12.003   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.119  12.773   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.786  12.003   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.452  12.773   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.118  12.003   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.785  12.773   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.549  12.003   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.217  12.773   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.883  12.773   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.550  12.773   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.884  12.003   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.216  12.003   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.884  10.463   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       3.216  10.463   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2   22                                                       
CONECT    5    3    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   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   23                                                       
CONECT   22    4   25                                                       
CONECT   23   21   26                                                       
CONECT   24   25   26                                                       
CONECT   25   22   24   27                                                  
CONECT   26   23   24   28                                                  
CONECT   27   25                                                            
CONECT   28   26                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   54    0
END

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3D PDB for NP0335215 (4,6-Hexacosanedione)
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SMILES for NP0335215 (4,6-Hexacosanedione)
CCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)CCC
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INCHI for NP0335215 (4,6-Hexacosanedione)
InChI=1S/C26H50O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-26(28)24-25(27)22-4-2/h3-24H2,1-2H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC26H50O2
Average Mass394.6740 Da
Monoisotopic Mass394.38108 Da
IUPAC Namehexacosane-4,6-dione
Traditional Namehexacosane-4,6-dione
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)CCC
InChI Identifier
InChI=1S/C26H50O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-26(28)24-25(27)22-4-2/h3-24H2,1-2H3
InChI KeyLKWRCPGXXLRXFP-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 beta-diketones. These are organic compounds containing two keto groups separated by a single carbon atom.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassCarbonyl compounds  
Direct ParentBeta-diketones  
Alternative Parents
Substituents
  • 1,3-diketone
    • 

  • Ketone
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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
logP9.25ALOGPS
logP10.18ChemAxon
logS-7.2ALOGPS
pKa (Strongest Acidic)7.81ChemAxon
pKa (Strongest Basic)-7.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area34.14 ŲChemAxon
Rotatable Bond Count23ChemAxon
Refractivity122.76 m³·mol⁻¹ChemAxon
Polarizability54.01 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0035554  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB014246  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound91696009  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available