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Showing NP-Card for 12,14-Heptacosanedione (NP0335632)

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Record Information
Version2.0
Created at2024-09-11 02:30:39 UTC
Updated at2024-09-11 02:30:40 UTC
NP-MRD IDNP0335632
Secondary Accession NumbersNone
Natural Product Identification
Common Name12,14-Heptacosanedione
Description12,14-Heptacosanedione 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. 12,14-Heptacosanedione is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, 12,14-Heptacosanedione has been detected, but not quantified in, fats and oils. This could make 12,14-heptacosanedione a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0335632 (12,14-Heptacosanedione)


  Mrv0541 05061308322D          

 29 28  0  0  0  0            999 V2000
   -8.1395    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4368    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7223    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7105    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0078    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9961    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2934    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2816    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5789    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5671    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8644    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8526    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1382    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1499    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4237    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4355    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7092    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7210    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9948    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0065    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2803    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2921    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8631    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5776    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1487    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5776    3.4618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1487    3.4618    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  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15 12  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  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
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 26 23  1  0  0  0  0
 26 25  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
Download

3D MOL for NP0335632 (12,14-Heptacosanedione)

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3D SDF for NP0335632 (12,14-Heptacosanedione)

  Mrv0541 05061308322D          

 29 28  0  0  0  0            999 V2000
   -8.1395    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4368    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7223    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7105    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0078    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9961    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2934    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2816    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5789    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5671    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8644    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8526    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1382    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1499    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4237    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4355    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7092    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7210    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9948    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0065    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2803    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2921    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8631    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5776    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1487    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5776    3.4618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1487    3.4618    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  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15 12  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  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
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 26 23  1  0  0  0  0
 26 25  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>
NP0335632

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C27H52O2/c1-3-5-7-9-11-13-14-16-18-20-22-24-27(29)25-26(28)23-21-19-17-15-12-10-8-6-4-2/h3-25H2,1-2H3

> <INCHI_KEY>
KIIGOBUVEPNBDC-UHFFFAOYSA-N

> <FORMULA>
C27H52O2

> <MOLECULAR_WEIGHT>
408.7006

> <EXACT_MASS>
408.396730908

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
55.70464915512882

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
heptacosane-12,14-dione

> <ALOGPS_LOGP>
9.28

> <JCHEM_LOGP>
10.620578771

> <ALOGPS_LOGS>
-7.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.812487252068464

> <JCHEM_PKA_STRONGEST_BASIC>
-7.189171717423207

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
127.36379999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.21e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
heptacosane-12,14-dione

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0335632 (12,14-Heptacosanedione)
Download
PDB for NP0335632 (12,14-Heptacosanedione)
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     -15.194   8.772   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      19.482   8.772   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -13.860   8.002   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.148   8.002   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -12.526   8.772   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.815   8.772   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -11.193   8.002   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.481   8.002   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -9.859   8.772   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.147   8.772   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -8.525   8.002   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.814   8.002   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -7.192   8.772   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.858   8.002   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.480   8.772   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.524   8.772   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.146   8.002   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.191   8.002   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.813   8.772   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.857   8.772   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.479   8.002   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.523   8.002   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.145   8.772   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.811   8.772   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.478   8.772   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.812   8.002   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.144   8.002   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       4.812   6.462   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       2.144   6.462   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   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   15                                                       
CONECT   13   11   14                                                       
CONECT   14   13   16                                                       
CONECT   15   12   17                                                       
CONECT   16   14   18                                                       
CONECT   17   15   19                                                       
CONECT   18   16   20                                                       
CONECT   19   17   21                                                       
CONECT   20   18   22                                                       
CONECT   21   19   23                                                       
CONECT   22   20   24                                                       
CONECT   23   21   26                                                       
CONECT   24   22   27                                                       
CONECT   25   26   27                                                       
CONECT   26   23   25   28                                                  
CONECT   27   24   25   29                                                  
CONECT   28   26                                                            
CONECT   29   27                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   56    0
END

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3D PDB for NP0335632 (12,14-Heptacosanedione)
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SMILES for NP0335632 (12,14-Heptacosanedione)
CCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCCC
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INCHI for NP0335632 (12,14-Heptacosanedione)
InChI=1S/C27H52O2/c1-3-5-7-9-11-13-14-16-18-20-22-24-27(29)25-26(28)23-21-19-17-15-12-10-8-6-4-2/h3-25H2,1-2H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC27H52O2
Average Mass408.7006 Da
Monoisotopic Mass408.39673 Da
IUPAC Nameheptacosane-12,14-dione
Traditional Nameheptacosane-12,14-dione
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCCC
InChI Identifier
InChI=1S/C27H52O2/c1-3-5-7-9-11-13-14-16-18-20-22-24-27(29)25-26(28)23-21-19-17-15-12-10-8-6-4-2/h3-25H2,1-2H3
InChI KeyKIIGOBUVEPNBDC-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
logP9.28ALOGPS
logP10.62ChemAxon
logS-7.3ALOGPS
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 Count24ChemAxon
Refractivity127.36 m³·mol⁻¹ChemAxon
Polarizability55.7 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0035545  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB014237  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53996263  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available