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Showing NP-Card for 7,9-Tetracosanedione (NP0335259)

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Record Information
Version2.0
Created at2024-09-11 00:47:19 UTC
Updated at2024-09-11 00:47:20 UTC
NP-MRD IDNP0335259
Secondary Accession NumbersNone
Natural Product Identification
Common Name7,9-Tetracosanedione
Description7,9-Tetracosanedione 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. 7,9-Tetracosanedione is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, 7,9-Tetracosanedione has been detected, but not quantified in, fats and oils. This could make 7,9-tetracosanedione a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0335259 (7,9-Tetracosanedione)


  Mrv0541 05061308332D          

 26 25  0  0  0  0            999 V2000
   -9.2664   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1664   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5520   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8375   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7374   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1230   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0230   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4086   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6941   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9796   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2651   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5507   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8362   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1217   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4073   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6928   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3085   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0217   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5940   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7362   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1651   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8796   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4506   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8796   -3.7638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4506   -3.7638    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  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  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  8  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 23 20  1  0  0  0  0
 23 22  1  0  0  0  0
 24 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  2  0  0  0  0
 26 24  2  0  0  0  0
M  END
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3D MOL for NP0335259 (7,9-Tetracosanedione)

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3D SDF for NP0335259 (7,9-Tetracosanedione)

  Mrv0541 05061308332D          

 26 25  0  0  0  0            999 V2000
   -9.2664   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1664   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5520   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8375   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7374   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1230   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0230   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4086   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6941   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9796   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2651   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5507   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8362   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1217   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4073   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6928   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3085   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0217   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5940   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7362   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1651   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8796   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4506   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8796   -3.7638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4506   -3.7638    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  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  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  8  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 23 20  1  0  0  0  0
 23 22  1  0  0  0  0
 24 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  2  0  0  0  0
 26 24  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0335259

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C24H46O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-19-21-24(26)22-23(25)20-18-8-6-4-2/h3-22H2,1-2H3

> <INCHI_KEY>
SXOSMRIOGCFODN-UHFFFAOYSA-N

> <FORMULA>
C24H46O2

> <MOLECULAR_WEIGHT>
366.6208

> <EXACT_MASS>
366.349780716

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
49.40535893915583

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tetracosane-7,9-dione

> <ALOGPS_LOGP>
8.56

> <JCHEM_LOGP>
9.286872776

> <ALOGPS_LOGS>
-7.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.812487252870018

> <JCHEM_PKA_STRONGEST_BASIC>
-7.189171717386056

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
113.56079999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.61e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetracosane-7,9-dione

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0335259 (7,9-Tetracosanedione)
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PDB for NP0335259 (7,9-Tetracosanedione)
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     -17.297  -9.336   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.377  -8.566   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -15.964  -8.566   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.044  -9.336   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -14.630  -9.336   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.710  -8.566   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -13.296  -8.566   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.376  -9.336   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -11.963  -9.336   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -10.629  -8.566   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -9.295  -9.336   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -7.962  -8.566   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.628  -9.336   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.294  -8.566   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.961  -9.336   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.627  -8.566   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.293  -9.336   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.043  -8.566   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.041  -8.566   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.709  -9.336   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.374  -9.336   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.042  -9.336   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.375  -8.566   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.708  -8.566   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.375  -7.026   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       2.708  -7.026   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   18                                                       
CONECT    9    7   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   19                                                       
CONECT   18    8   20                                                       
CONECT   19   17   21                                                       
CONECT   20   18   23                                                       
CONECT   21   19   24                                                       
CONECT   22   23   24                                                       
CONECT   23   20   22   25                                                  
CONECT   24   21   22   26                                                  
CONECT   25   23                                                            
CONECT   26   24                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   50    0
END

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3D PDB for NP0335259 (7,9-Tetracosanedione)
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SMILES for NP0335259 (7,9-Tetracosanedione)
CCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCC
Download
INCHI for NP0335259 (7,9-Tetracosanedione)
InChI=1S/C24H46O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-19-21-24(26)22-23(25)20-18-8-6-4-2/h3-22H2,1-2H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC24H46O2
Average Mass366.6208 Da
Monoisotopic Mass366.34978 Da
IUPAC Nametetracosane-7,9-dione
Traditional Nametetracosane-7,9-dione
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCC
InChI Identifier
InChI=1S/C24H46O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-19-21-24(26)22-23(25)20-18-8-6-4-2/h3-22H2,1-2H3
InChI KeySXOSMRIOGCFODN-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
logP8.56ALOGPS
logP9.29ChemAxon
logS-7ALOGPS
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 Count21ChemAxon
Refractivity113.56 m³·mol⁻¹ChemAxon
Polarizability49.41 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0035560  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB014252  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound86117954  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available