NP-MRD: Showing NP-Card for 5-Hydroxy-14,16-hentriacontanedione (NP0334989)

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Record Information

Version

2.0

Created at

2024-09-10 23:23:16 UTC

Updated at

2024-09-10 23:23:16 UTC

NP-MRD ID

NP0334989

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-Hydroxy-14,16-hentriacontanedione

Description

Based on a literature review very few articles have been published on 5-Hydroxy-14,16-hentriacontanedione.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262301552D          

 34 33  0  0  0  0            999 V2000
    9.1855    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6197    6.1283    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
   29.9052    5.7158    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
   29.1907    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3289    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0434    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7579    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4724    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1868    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9013    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6158    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3302    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0447    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9039    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1894    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6184    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7592    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4749    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3328    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4737    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7605    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4762    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0473    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1881    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0460    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6171    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7618    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9026    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7618    6.9533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9026    4.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315    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  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
 17 16  1  0  0  0  0
 18 16  1  0  0  0  0
 19 15  1  0  0  0  0
 20 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 19  1  0  0  0  0
 23 20  1  0  0  0  0
 24  6  1  0  0  0  0
 25 21  1  0  0  0  0
 26 22  1  0  0  0  0
 27 23  1  0  0  0  0
 29 24  1  0  0  0  0
 29 25  1  0  0  0  0
 30 26  1  0  0  0  0
 30 28  1  0  0  0  0
 31 27  1  0  0  0  0
 31 28  1  0  0  0  0
 32 29  1  0  0  0  0
 33 30  2  0  0  0  0
 34 31  2  0  0  0  0
M  END


  Mrv2104 05262301552D          

 34 33  0  0  0  0            999 V2000
    9.1855    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6197    6.1283    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
   29.9052    5.7158    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
   29.1907    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3289    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0434    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7579    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4724    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1868    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9013    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6158    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3302    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0447    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9039    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1894    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6184    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7592    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4749    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3328    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4737    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7605    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4762    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0473    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1881    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0460    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6171    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7618    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9026    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7618    6.9533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9026    4.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315    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  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
 17 16  1  0  0  0  0
 18 16  1  0  0  0  0
 19 15  1  0  0  0  0
 20 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 19  1  0  0  0  0
 23 20  1  0  0  0  0
 24  6  1  0  0  0  0
 25 21  1  0  0  0  0
 26 22  1  0  0  0  0
 27 23  1  0  0  0  0
 29 24  1  0  0  0  0
 29 25  1  0  0  0  0
 30 26  1  0  0  0  0
 30 28  1  0  0  0  0
 31 27  1  0  0  0  0
 31 28  1  0  0  0  0
 32 29  1  0  0  0  0
 33 30  2  0  0  0  0
 34 31  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0334989

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCC(O)CCCC

> <INCHI_IDENTIFIER>
InChI=1/C31H60O3/c1-3-5-7-8-9-10-11-12-13-14-15-19-22-26-30(33)28-31(34)27-23-20-17-16-18-21-25-29(32)24-6-4-2/h29,32H,3-28H2,1-2H3

> <INCHI_KEY>
BQZSEOUERJHFRS-UHFFFAOYNA-N

> <FORMULA>
C31H60O3

> <MOLECULAR_WEIGHT>
480.818

> <EXACT_MASS>
480.454245792

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
65.66918014486023

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-hydroxyhentriacontane-14,16-dione

> <JCHEM_LOGP>
11.012134903999998

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.48417890002729

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.87795238686347

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2748196204618156

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
147.4373

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxyhentriacontane-14,16-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0      17.146  11.439   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      57.157  11.439   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.480  10.669   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      55.823  10.669   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      19.814  11.439   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      54.489  11.439   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      21.147  10.669   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      22.481  11.439   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      23.815  10.669   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      25.148  11.439   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      26.482  10.669   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      27.816  11.439   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      29.149  10.669   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      30.483  11.439   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      31.817  10.669   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      46.487  11.439   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      45.154  10.669   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      47.821  10.669   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      33.151  11.439   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      43.820  11.439   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      49.155  11.439   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      34.484  10.669   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      42.486  10.669   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      53.156  10.669   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      50.488  10.669   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      35.818  11.439   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      41.153  11.439   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      38.485  11.439   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      51.822  11.439   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      37.152  10.669   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      39.819  10.669   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      51.822  12.979   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      37.152   9.129   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      39.819   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   24                                                       
CONECT    7    5    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   19                                                       
CONECT   16   17   18                                                       
CONECT   17   16   20                                                       
CONECT   18   16   21                                                       
CONECT   19   15   22                                                       
CONECT   20   17   23                                                       
CONECT   21   18   25                                                       
CONECT   22   19   26                                                       
CONECT   23   20   27                                                       
CONECT   24    6   29                                                       
CONECT   25   21   29                                                       
CONECT   26   22   30                                                       
CONECT   27   23   31                                                       
CONECT   28   30   31                                                       
CONECT   29   24   25   32                                                  
CONECT   30   26   28   33                                                  
CONECT   31   27   28   34                                                  
CONECT   32   29                                                            
CONECT   33   30                                                            
CONECT   34   31                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   66    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₆₀O₃

Average Mass

480.8180 Da

Monoisotopic Mass

480.45425 Da

IUPAC Name

5-hydroxyhentriacontane-14,16-dione

Traditional Name

5-hydroxyhentriacontane-14,16-dione

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCC(O)CCCC

InChI Identifier

InChI=1/C31H60O3/c1-3-5-7-8-9-10-11-12-13-14-15-19-22-26-30(33)28-31(34)27-23-20-17-16-18-21-25-29(32)24-6-4-2/h29,32H,3-28H2,1-2H3

InChI Key

BQZSEOUERJHFRS-UHFFFAOYNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	11.01	ChemAxon
pKa (Strongest Acidic)	7.88	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	28	ChemAxon
Refractivity	147.44 m³·mol⁻¹	ChemAxon
Polarizability	65.67 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 5-Hydroxy-14,16-hentriacontanedione (NP0334989)

MOL for NP0334989 (5-Hydroxy-14,16-hentriacontanedione)

3D MOL for NP0334989 (5-Hydroxy-14,16-hentriacontanedione)

3D SDF for NP0334989 (5-Hydroxy-14,16-hentriacontanedione)

3D-SDF for NP0334989 (5-Hydroxy-14,16-hentriacontanedione)

PDB for NP0334989 (5-Hydroxy-14,16-hentriacontanedione)

3D PDB for NP0334989 (5-Hydroxy-14,16-hentriacontanedione)

SMILES for NP0334989 (5-Hydroxy-14,16-hentriacontanedione)

INCHI for NP0334989 (5-Hydroxy-14,16-hentriacontanedione)

Structure for NP0334989 (5-Hydroxy-14,16-hentriacontanedione)

3D Structure for NP0334989 (5-Hydroxy-14,16-hentriacontanedione)