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Showing NP-Card for 10,12-Dotriacontanedione (NP0335625)

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Record Information
Version2.0
Created at2024-09-11 02:28:37 UTC
Updated at2024-09-11 02:28:37 UTC
NP-MRD IDNP0335625
Secondary Accession NumbersNone
Natural Product Identification
Common Name10,12-Dotriacontanedione
Description10,12-Dotriacontanedione 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. 10,12-Dotriacontanedione is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, 10,12-Dotriacontanedione has been detected, but not quantified in, fats and oils. This could make 10,12-dotriacontanedione a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0335625 (10,12-Dotriacontanedione)


  Mrv0541 05061308322D          

 34 33  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
    9.5822    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
    8.8677    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
    8.1532    6.8427    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
    7.4387    6.4302    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
    6.7243    6.8427    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
    6.0098    6.4302    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
    5.2953    6.8427    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
    4.5809    6.4302    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  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 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 10  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 31 28  1  0  0  0  0
 31 30  1  0  0  0  0
 32 29  1  0  0  0  0
 32 30  1  0  0  0  0
 33 31  2  0  0  0  0
 34 32  2  0  0  0  0
M  END
Download

3D MOL for NP0335625 (10,12-Dotriacontanedione)

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3D SDF for NP0335625 (10,12-Dotriacontanedione)

  Mrv0541 05061308322D          

 34 33  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
    9.5822    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
    8.8677    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
    8.1532    6.8427    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
    7.4387    6.4302    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
    6.7243    6.8427    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
    6.0098    6.4302    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
    5.2953    6.8427    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
    4.5809    6.4302    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  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 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 10  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 31 28  1  0  0  0  0
 31 30  1  0  0  0  0
 32 29  1  0  0  0  0
 32 30  1  0  0  0  0
 33 31  2  0  0  0  0
 34 32  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0335625

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C32H62O2/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-23-25-27-29-32(34)30-31(33)28-26-24-22-10-8-6-4-2/h3-30H2,1-2H3

> <INCHI_KEY>
HJGKFCLPVNNLRE-UHFFFAOYSA-N

> <FORMULA>
C32H62O2

> <MOLECULAR_WEIGHT>
478.8335

> <EXACT_MASS>
478.474981228

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
66.39593779674439

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dotriacontane-10,12-dione

> <ALOGPS_LOGP>
10.15

> <JCHEM_LOGP>
12.843422096

> <ALOGPS_LOGS>
-7.50

> <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>
150.36880000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
29

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.51e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dotriacontane-10,12-dione

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0335625 (10,12-Dotriacontanedione)
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PDB for NP0335625 (10,12-Dotriacontanedione)
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      17.887  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      16.553  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      15.219  12.773   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -19.456  12.773   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.886  12.003   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -18.123  12.003   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.552  12.773   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -16.789  12.773   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -15.455  12.003   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -14.122  12.773   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -12.788  12.003   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -11.454  12.773   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -10.121  12.003   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -8.787  12.773   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -7.453  12.003   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.119  12.773   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.786  12.003   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.452  12.773   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.218  12.003   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.118  12.003   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.885  12.773   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.785  12.773   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.551  12.003   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.549  12.003   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.217  12.773   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.883  12.773   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.550  12.773   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.884  12.003   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.216  12.003   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       5.884  10.463   0.000  0.00  0.00           O+0
HETATM   34  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    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   22                                                       
CONECT   11    9   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   10   24                                                       
CONECT   23   21   25                                                       
CONECT   24   22   26                                                       
CONECT   25   23   27                                                       
CONECT   26   24   28                                                       
CONECT   27   25   29                                                       
CONECT   28   26   31                                                       
CONECT   29   27   32                                                       
CONECT   30   31   32                                                       
CONECT   31   28   30   33                                                  
CONECT   32   29   30   34                                                  
CONECT   33   31                                                            
CONECT   34   32                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   66    0
END

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3D PDB for NP0335625 (10,12-Dotriacontanedione)
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SMILES for NP0335625 (10,12-Dotriacontanedione)
CCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCC
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INCHI for NP0335625 (10,12-Dotriacontanedione)
InChI=1S/C32H62O2/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-23-25-27-29-32(34)30-31(33)28-26-24-22-10-8-6-4-2/h3-30H2,1-2H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC32H62O2
Average Mass478.8335 Da
Monoisotopic Mass478.47498 Da
IUPAC Namedotriacontane-10,12-dione
Traditional Namedotriacontane-10,12-dione
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCC
InChI Identifier
InChI=1S/C32H62O2/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-23-25-27-29-32(34)30-31(33)28-26-24-22-10-8-6-4-2/h3-30H2,1-2H3
InChI KeyHJGKFCLPVNNLRE-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
logP10.15ALOGPS
logP12.84ChemAxon
logS-7.5ALOGPS
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 Count29ChemAxon
Refractivity150.37 m³·mol⁻¹ChemAxon
Polarizability66.4 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0035530  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB014222  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound88465069  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available