NP-MRD: Showing NP-Card for 28-Hydroxy-6-methyl-5-tritriacontanone (NP0335238)

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Record Information

Version

2.0

Created at

2024-09-11 00:41:18 UTC

Updated at

2024-09-11 00:41:18 UTC

NP-MRD ID

NP0335238

Secondary Accession Numbers

None

Natural Product Identification

Common Name

28-Hydroxy-6-methyl-5-tritriacontanone

Description

28-Hydroxy-6-methyl-5-tritriacontanone belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. Based on a literature review very few articles have been published on 28-Hydroxy-6-methyl-5-tritriacontanone.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262303132D          

 36 35  0  0  0  0            999 V2000
   16.1980   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.0611   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4887  -10.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9125   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3466   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6270   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6322   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6296   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3440   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9151   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0585   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2006   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7730   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4862   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4874   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7717   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2019   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0572   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9164   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3427   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6309   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6283   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3453   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9138   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3414   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0598   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1993   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7743   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0559   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4849   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9177   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4887   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7704   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2032   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7704  -10.1131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.2032   -8.0506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  9  8  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 12  1  0  0  0  0
 15 13  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
 25  6  1  0  0  0  0
 26 23  1  0  0  0  0
 27 24  1  0  0  0  0
 28 26  1  0  0  0  0
 29 25  1  0  0  0  0
 30 27  1  0  0  0  0
 31  7  1  0  0  0  0
 32  3  1  0  0  0  0
 32 28  1  0  0  0  0
 33 29  1  0  0  0  0
 33 30  1  0  0  0  0
 34 31  1  0  0  0  0
 34 32  1  0  0  0  0
 35 33  1  0  0  0  0
 36 34  2  0  0  0  0
M  END


  Mrv2104 05262303132D          

 36 35  0  0  0  0            999 V2000
   16.1980   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.0611   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4887  -10.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9125   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3466   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6270   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6322   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6296   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3440   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9151   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0585   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2006   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7730   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4862   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4874   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7717   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2019   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0572   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9164   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3427   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6309   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6283   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3453   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9138   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3414   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0598   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1993   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7743   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0559   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4849   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9177   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4887   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7704   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2032   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7704  -10.1131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.2032   -8.0506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  9  8  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 12  1  0  0  0  0
 15 13  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
 25  6  1  0  0  0  0
 26 23  1  0  0  0  0
 27 24  1  0  0  0  0
 28 26  1  0  0  0  0
 29 25  1  0  0  0  0
 30 27  1  0  0  0  0
 31  7  1  0  0  0  0
 32  3  1  0  0  0  0
 32 28  1  0  0  0  0
 33 29  1  0  0  0  0
 33 30  1  0  0  0  0
 34 31  1  0  0  0  0
 34 32  1  0  0  0  0
 35 33  1  0  0  0  0
 36 34  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0335238

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC(O)CCCCCCCCCCCCCCCCCCCCCC(C)C(=O)CCCC

> <INCHI_IDENTIFIER>
InChI=1/C34H68O2/c1-4-6-25-29-33(35)30-27-24-22-20-18-16-14-12-10-8-9-11-13-15-17-19-21-23-26-28-32(3)34(36)31-7-5-2/h32-33,35H,4-31H2,1-3H3

> <INCHI_KEY>
CWAFOZKQAVUFRD-UHFFFAOYNA-N

> <FORMULA>
C34H68O2

> <MOLECULAR_WEIGHT>
508.916

> <EXACT_MASS>
508.52193143

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
71.7296955404146

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
28-hydroxy-6-methyltritriacontan-5-one

> <JCHEM_LOGP>
13.111541873666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.48417303718234

> <JCHEM_PKA_STRONGEST_BASIC>
-1.274822392477603

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
160.5206

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
28-hydroxy-6-methyltritriacontan-5-one

> <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      30.236 -16.568   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      72.914 -16.568   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      66.246 -18.878   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      31.570 -17.338   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      71.580 -17.338   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      32.904 -16.568   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      70.247 -16.568   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      51.575 -16.568   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      52.909 -17.338   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      50.242 -17.338   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      54.243 -16.568   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      48.908 -16.568   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      55.576 -17.338   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      47.574 -17.338   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      56.910 -16.568   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      46.241 -16.568   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      58.244 -17.338   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      44.907 -17.338   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      59.577 -16.568   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      43.573 -16.568   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      60.911 -17.338   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      42.239 -17.338   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      62.245 -16.568   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      40.906 -16.568   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      34.237 -17.338   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      63.578 -17.338   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      39.572 -17.338   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      64.912 -16.568   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      35.571 -16.568   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      38.238 -16.568   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      68.913 -17.338   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      66.246 -17.338   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      36.905 -17.338   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      67.579 -16.568   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      36.905 -18.878   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      67.579 -15.028   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3   32                                                            
CONECT    4    1    6                                                       
CONECT    5    2    7                                                       
CONECT    6    4   25                                                       
CONECT    7    5   31                                                       
CONECT    8    9   10                                                       
CONECT    9    8   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   15                                                       
CONECT   14   12   16                                                       
CONECT   15   13   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    6   29                                                       
CONECT   26   23   28                                                       
CONECT   27   24   30                                                       
CONECT   28   26   32                                                       
CONECT   29   25   33                                                       
CONECT   30   27   33                                                       
CONECT   31    7   34                                                       
CONECT   32    3   28   34                                                  
CONECT   33   29   30   35                                                  
CONECT   34   31   32   36                                                  
CONECT   35   33                                                            
CONECT   36   34                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   70    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₆₈O₂

Average Mass

508.9160 Da

Monoisotopic Mass

508.52193 Da

IUPAC Name

28-hydroxy-6-methyltritriacontan-5-one

Traditional Name

28-hydroxy-6-methyltritriacontan-5-one

CAS Registry Number

Not Available

SMILES

CCCCCC(O)CCCCCCCCCCCCCCCCCCCCCC(C)C(=O)CCCC

InChI Identifier

InChI=1/C34H68O2/c1-4-6-25-29-33(35)30-27-24-22-20-18-16-14-12-10-8-9-11-13-15-17-19-21-23-26-28-32(3)34(36)31-7-5-2/h32-33,35H,4-31H2,1-3H3

InChI Key

CWAFOZKQAVUFRD-UHFFFAOYNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Fatty alcohols

Alternative Parents

Substituents

Fatty alcohol
Secondary alcohol
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

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	13.11	ChemAxon
pKa (Strongest Acidic)	18.48	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	30	ChemAxon
Refractivity	160.52 m³·mol⁻¹	ChemAxon
Polarizability	71.73 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 28-Hydroxy-6-methyl-5-tritriacontanone (NP0335238)

MOL for NP0335238 (28-Hydroxy-6-methyl-5-tritriacontanone)

3D MOL for NP0335238 (28-Hydroxy-6-methyl-5-tritriacontanone)

3D SDF for NP0335238 (28-Hydroxy-6-methyl-5-tritriacontanone)

3D-SDF for NP0335238 (28-Hydroxy-6-methyl-5-tritriacontanone)

PDB for NP0335238 (28-Hydroxy-6-methyl-5-tritriacontanone)

3D PDB for NP0335238 (28-Hydroxy-6-methyl-5-tritriacontanone)

SMILES for NP0335238 (28-Hydroxy-6-methyl-5-tritriacontanone)

INCHI for NP0335238 (28-Hydroxy-6-methyl-5-tritriacontanone)

Structure for NP0335238 (28-Hydroxy-6-methyl-5-tritriacontanone)

3D Structure for NP0335238 (28-Hydroxy-6-methyl-5-tritriacontanone)