NP-MRD: Showing NP-Card for 1,28-Octacosanediol (NP0336778)

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Record Information

Version

2.0

Created at

2024-09-11 07:47:22 UTC

Updated at

2024-09-11 07:47:22 UTC

NP-MRD ID

NP0336778

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1,28-Octacosanediol

Description

1,28-Octacosanediol 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. Thus, 1,28-octacosanediol is considered to be a fatty alcohol lipid molecule. 1,28-Octacosanediol is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Outside of the human body, 1,28-Octacosanediol has been detected, but not quantified in, oats and pomes. This could make 1,28-octacosanediol a potential biomarker for the consumption of these foods.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 05061307422D          

 30 29  0  0  0  0            999 V2000
   10.1131    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3987    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8276    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6842    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5421    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9697    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2565    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2552    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9710    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5408    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6855    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3999    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1144    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5434    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2578    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9723    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6868    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4012    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1157    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  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 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 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
 30 28  1  0  0  0  0
M  END


  Mrv0541 05061307422D          

 30 29  0  0  0  0            999 V2000
   10.1131    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3987    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8276    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6842    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5421    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9697    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2565    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2552    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9710    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5408    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6855    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3999    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1144    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5434    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2578    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9723    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6868    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4012    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1157    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  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 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 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
 30 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336778

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCCCCCCCCCCCCCCCCCCCCCCCCCCCCO

> <INCHI_IDENTIFIER>
InChI=1S/C28H58O2/c29-27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30/h29-30H,1-28H2

> <INCHI_KEY>
MOGIDESHHYPDTP-UHFFFAOYSA-N

> <FORMULA>
C28H58O2

> <MOLECULAR_WEIGHT>
426.7589

> <EXACT_MASS>
426.4436811

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
61.17412208690175

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
octacosane-1,28-diol

> <ALOGPS_LOGP>
9.70

> <JCHEM_LOGP>
10.038291289333333

> <ALOGPS_LOGS>
-7.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.84394282199214

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.84394282199214

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6912294139966564

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
134.48760000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.56e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
octacosane-1,28-diol

> <JCHEM_VEBER_RULE>
0

$$$$

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      18.878   0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.544   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      20.212   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.211   0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      21.545   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.877   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      22.879   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.543   0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      24.213   0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.209   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      25.546   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.876   0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      26.880   0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.542   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      28.214   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.208   0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      29.547   0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.875   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      30.881   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.541   0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      32.215   0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.207   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      33.548   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      34.882   0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      36.216   0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.206   0.770   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      37.549   0.770   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -1.127   0.000   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    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   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   25                                                       
CONECT   24   22   26                                                       
CONECT   25   23   27                                                       
CONECT   26   24   28                                                       
CONECT   27   25   29                                                       
CONECT   28   26   30                                                       
CONECT   29   27                                                            
CONECT   30   28                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   58    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₅₈O₂

Average Mass

426.7589 Da

Monoisotopic Mass

426.44368 Da

IUPAC Name

octacosane-1,28-diol

Traditional Name

octacosane-1,28-diol

CAS Registry Number

Not Available

SMILES

OCCCCCCCCCCCCCCCCCCCCCCCCCCCCO

InChI Identifier

InChI=1S/C28H58O2/c29-27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30/h29-30H,1-28H2

InChI Key

MOGIDESHHYPDTP-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

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
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
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	9.7	ALOGPS
logP	10.04	ChemAxon
logS	-7.2	ALOGPS
pKa (Strongest Acidic)	16.84	ChemAxon
pKa (Strongest Basic)	-1.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	27	ChemAxon
Refractivity	134.49 m³·mol⁻¹	ChemAxon
Polarizability	61.17 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

HMDB0034290

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB012628

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

54082727

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for 1,28-Octacosanediol (NP0336778)

MOL for NP0336778 (1,28-Octacosanediol)

3D MOL for NP0336778 (1,28-Octacosanediol)

3D SDF for NP0336778 (1,28-Octacosanediol)

3D-SDF for NP0336778 (1,28-Octacosanediol)

PDB for NP0336778 (1,28-Octacosanediol)

3D PDB for NP0336778 (1,28-Octacosanediol)

SMILES for NP0336778 (1,28-Octacosanediol)

INCHI for NP0336778 (1,28-Octacosanediol)

Structure for NP0336778 (1,28-Octacosanediol)

3D Structure for NP0336778 (1,28-Octacosanediol)