NP-MRD: Showing NP-Card for octacosanal (NP0182367)

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Record Information

Version

2.0

Created at

2022-09-03 21:02:10 UTC

Updated at

2022-09-03 21:02:11 UTC

NP-MRD ID

NP0182367

Secondary Accession Numbers

None

Natural Product Identification

Common Name

octacosanal

Description

Octacosanal, also known as montanaldehyde or N-octacosan-1-al, belongs to the class of organic compounds known as fatty aldehydes. These are long chain aldehydes with a chain of at least 12 carbon atoms. Thus, octacosanal is considered to be a fatty aldehyde lipid molecule. A long-chain fatty aldehyde resulting from the formal oxidation of the hydroxy group of octacosan-1-ol. Octacosanal is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Outside of the human body, Octacosanal has been detected, but not quantified in, a few different foods, such as alcoholic beverages, brassicas, and fruits. octacosanal is found in Hamamelis virginiana and Triticum turgidum. This could make octacosanal a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02241219152D          

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M  END

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M  END


  Mrv0541 02241219152D          

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M  END
> <DATABASE_ID>
NP0182367

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCCCC=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H56O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29/h28H,2-27H2,1H3

> <INCHI_KEY>
LVXORIXZNUNHGQ-UHFFFAOYSA-N

> <FORMULA>
C28H56O

> <MOLECULAR_WEIGHT>
408.7436

> <EXACT_MASS>
408.433116414

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
59.14652359195682

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
octacosanal

> <ALOGPS_LOGP>
10.59

> <JCHEM_LOGP>
11.432790505333333

> <ALOGPS_LOGS>
-7.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.55551402037299

> <JCHEM_PKA_STRONGEST_BASIC>
-6.944305999531455

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
131.3702

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.90e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
octacosanal

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       1.196  -1.945   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.196  -0.448   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.001   0.299   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.346  -0.448   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.346  -1.945   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.693  -2.693   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.693  -4.189   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.346  -4.938   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.001  -4.189   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.196  -4.938   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.543  -4.189   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.890  -4.938   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.237  -4.189   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.237  -2.693   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.890  -1.945   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.890  -0.448   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.237   0.299   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.237   1.945   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.890   2.693   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.543   1.945   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.346   2.693   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.196   4.189   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.001   4.938   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.346   4.189   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.346   2.693   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.693   1.945   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.890   2.693   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.237   1.795   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -5.237   0.299   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    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   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   56    0
END

View in JSmol

Synonyms

Value	Source
1-Octacosanal	ChEBI
Montanaldehyde	ChEBI
Montanic aldehyde	ChEBI
N-Octacosan-1-al	ChEBI
N-Octacosanal	ChEBI

Chemical Formula

C₂₈H₅₆O

Average Mass

408.7436 Da

Monoisotopic Mass

408.43312 Da

IUPAC Name

octacosanal

Traditional Name

octacosanal

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCCCCC=O

InChI Identifier

InChI=1S/C28H56O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29/h28H,2-27H2,1H3

InChI Key

LVXORIXZNUNHGQ-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Hamamelis virginiana	LOTUS Database	35616633
Triticum turgidum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty aldehydes. These are long chain aldehydes with a chain of at least 12 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty aldehydes

Direct Parent

Fatty aldehydes

Alternative Parents

Substituents

Fatty aldehyde
Alpha-hydrogen aldehyde
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aldehyde
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

long-chain fatty aldehyde (CHEBI:78441 )
2,3-saturated fatty aldehyde (CHEBI:78441 )
Fatty aldehydes (LMFA06000108 )
a fatty aldehyde (CPD-7884 )

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	10.59	ALOGPS
logP	11.43	ChemAxon
logS	-7.7	ALOGPS
pKa (Strongest Acidic)	15.56	ChemAxon
pKa (Strongest Basic)	-6.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	26	ChemAxon
Refractivity	131.37 m³·mol⁻¹	ChemAxon
Polarizability	59.15 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

HMDB0029690

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB000876

KNApSAcK ID

Not Available

Chemspider ID

2341445

KEGG Compound ID

Not Available

BioCyc ID

CPD-7884

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3084376

PDB ID

Not Available

ChEBI ID

78441

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for octacosanal (NP0182367)

MOL for NP0182367 (octacosanal)

3D MOL for NP0182367 (octacosanal)

3D SDF for NP0182367 (octacosanal)

3D-SDF for NP0182367 (octacosanal)

PDB for NP0182367 (octacosanal)

3D PDB for NP0182367 (octacosanal)

SMILES for NP0182367 (octacosanal)

INCHI for NP0182367 (octacosanal)

Structure for NP0182367 (octacosanal)

3D Structure for NP0182367 (octacosanal)