Np mrd loader

Showing NP-Card for 12,14-Dotriacontanedione (NP0336372)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2024-09-11 05:56:39 UTC
Updated at2024-09-11 05:56:39 UTC
NP-MRD IDNP0336372
Secondary Accession NumbersNone
Natural Product Identification
Common Name12,14-Dotriacontanedione
Description12,14-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. 12,14-Dotriacontanedione is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, 12,14-Dotriacontanedione has been detected, but not quantified in, fats and oils. This could make 12,14-dotriacontanedione a potential biomarker for the consumption of these foods.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0336372 (12,14-Dotriacontanedione)


  Mrv0541 05061308342D          

 34 33  0  0  0  0            999 V2000
  -11.3289    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8197    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6145    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1052    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3907    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1855    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6762    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4711    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9618    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7566    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2473    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0421    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3276    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6132    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8987    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1842    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4698    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7553    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5328    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0408    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8184    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3263    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1039    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6119    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3894    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1026    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6749    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8171    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9605    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5315    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9605    4.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5315    4.8908    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 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 12  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
 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 NP0336372 (12,14-Dotriacontanedione)

Download
3D SDF for NP0336372 (12,14-Dotriacontanedione)

  Mrv0541 05061308342D          

 34 33  0  0  0  0            999 V2000
  -11.3289    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8197    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6145    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1052    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3907    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1855    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6762    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4711    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9618    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7566    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2473    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0421    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3276    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6132    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8987    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1842    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4698    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7553    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5328    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0408    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8184    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3263    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1039    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6119    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3894    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1026    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6749    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8171    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9605    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5315    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9605    4.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5315    4.8908    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 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 12  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
 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>
NP0336372

> <DATABASE_NAME>
NP-MRD

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

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

> <INCHI_KEY>
NBEFZVNVBXJZFK-UHFFFAOYSA-N

> <FORMULA>
C32H62O2

> <MOLECULAR_WEIGHT>
478.8335

> <EXACT_MASS>
478.474981228

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
66.43583521007245

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dotriacontane-12,14-dione

> <ALOGPS_LOGP>
10.14

> <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>
1.52e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dotriacontane-12,14-dione

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0336372 (12,14-Dotriacontanedione)
Download
PDB for NP0336372 (12,14-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     -21.147  10.669   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      20.197  11.439   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -19.814  11.439   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.863  10.669   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -18.480  10.669   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.529  11.439   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -17.146  11.439   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.196  10.669   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -15.813  10.669   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.862  11.439   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -14.479  11.439   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.528  10.669   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -13.145  10.669   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -11.812  11.439   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -10.478  10.669   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -9.144  11.439   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -7.811  10.669   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.477  11.439   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.143  10.669   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.195  11.439   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.809  11.439   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.861  10.669   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.476  10.669   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.527  11.439   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.142  11.439   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.194  10.669   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.192  10.669   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.860  11.439   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.525  11.439   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.193  11.439   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.526  10.669   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.859  10.669   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       5.526   9.129   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       2.859   9.129   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   20                                                       
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   21                                                       
CONECT   20   12   22                                                       
CONECT   21   19   23                                                       
CONECT   22   20   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

Download
3D PDB for NP0336372 (12,14-Dotriacontanedione)
Download
SMILES for NP0336372 (12,14-Dotriacontanedione)
CCCCCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCCC
Download
INCHI for NP0336372 (12,14-Dotriacontanedione)
InChI=1S/C32H62O2/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-23-25-27-29-32(34)30-31(33)28-26-24-22-20-12-10-8-6-4-2/h3-30H2,1-2H3
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC32H62O2
Average Mass478.8335 Da
Monoisotopic Mass478.47498 Da
IUPAC Namedotriacontane-12,14-dione
Traditional Namedotriacontane-12,14-dione
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCCC
InChI Identifier
InChI=1S/C32H62O2/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-23-25-27-29-32(34)30-31(33)28-26-24-22-20-12-10-8-6-4-2/h3-30H2,1-2H3
InChI KeyNBEFZVNVBXJZFK-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
logP10.14ALOGPS
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
Polarizability66.44 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0035577  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB014269  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131751808  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available