NP-MRD: Showing NP-Card for 1-Nonacosanol (NP0085943)

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Record Information

Version

2.0

Created at

2022-04-29 06:21:34 UTC

Updated at

2022-04-29 06:21:34 UTC

NP-MRD ID

NP0085943

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-Nonacosanol

Description

Nonacosanol 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, nonacosanol is considered to be a fatty alcohol lipid molecule. 1-Nonacosanol is found in Artemisia annua, Crataegus monogyna, Eclipta alba, Eclipta prostrata, Fumaria indica, Juglans mandshurica, Lagenaria breviflora, Peganum harmala, Prosopis glandulosa, Prunus laurocerasus, Rhizophora apiculata, Sabia parviflora, Salvia verticillata, Sambucus nigra and Solanum tuberosum . Nonacosanol is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL 3D MOL SDF PDB SMILES InChI

  Mrv1652309272007362D          

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M  END

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M  END

  Mrv1652309272007362D          

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 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0085943

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCO

> <INCHI_IDENTIFIER>
InChI=1S/C29H60O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30/h30H,2-29H2,1H3

> <INCHI_KEY>
PKBSGDQYUYBUDY-UHFFFAOYSA-N

> <FORMULA>
C29H60O

> <MOLECULAR_WEIGHT>
424.798

> <EXACT_MASS>
424.464416552

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
62.25724274226155

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
nonacosan-1-ol

> <ALOGPS_LOGP>
10.35

> <JCHEM_LOGP>
11.919538571

> <ALOGPS_LOGS>
-7.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.84394282199214

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9922594096606376

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
137.1599

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.21e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nonacosanol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  C   UNK     0    8652.0238652.324   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8653.3568653.093   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8654.6918652.324   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8656.0278653.093   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8657.3598652.324   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8658.6948653.093   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8660.0268652.324   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8661.3628653.093   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8662.6978652.324   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8664.0338653.093   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8665.3688652.324   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8666.7048653.093   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8668.0368652.324   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8669.3718653.093   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8670.7038652.324   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0    8672.0398653.093   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0    8650.6898653.093   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8649.3548652.324   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8648.0208653.093   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8646.6868652.324   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8645.3528653.093   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8644.0188652.324   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8642.6848653.093   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    8641.3468652.324   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    8640.0128653.093   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    8638.6788652.324   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0    8637.3438653.093   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0    8636.0098652.324   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0    8634.6758653.093   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0    8633.3418652.324   0.000  0.00  0.00           C+0
CONECT    1    2   17                                                       
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                                                            
CONECT   17    1   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   30                                                       
CONECT   30   29                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   58    0
END

View in JSmol

Synonyms

Value	Source
1-Nonacosanol	PhytoBank
Nonacosanol	PhytoBank
Nonacosanyl alcohol	PhytoBank
n-Nonacosanol	PhytoBank

Chemical Formula

C₂₉H₆₀O

Average Mass

424.7980 Da

Monoisotopic Mass

424.46442 Da

IUPAC Name

nonacosan-1-ol

Traditional Name

nonacosanol

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCCCCCCO

InChI Identifier

InChI=1S/C29H60O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30/h30H,2-29H2,1H3

InChI Key

PKBSGDQYUYBUDY-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Artemisia annua	LOTUS Database	35616633
Crataegus monogyna	LOTUS Database	35616633
Eclipta alba	LOTUS Database	35616633
Eclipta prostrata	LOTUS Database	35616633
Fumaria indica	LOTUS Database	35616633
Juglans mandshurica	Plant	KNApSAcK
Lagenaria breviflora	LOTUS Database	35616633
Peganum harmala	LOTUS Database	35616633
Prosopis glandulosa	LOTUS Database	35616633
Prunus laurocerasus	LOTUS Database	35616633
Rhizophora apiculata	LOTUS Database	35616633
Sabia parviflora	LOTUS Database	35616633
Salvia verticillata	LOTUS Database	35616633
Sambucus nigra	LOTUS Database	35616633
Solanum tuberosum	Plant	KNApSAcK

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

Fatty alcohols (LMFA05000457 )
a long-chain alcohol (CPD-8517 )
a primary alcohol (CPD-8517 )
a fatty alcohol (CPD-8517 )

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	10.35	ALOGPS
logP	11.92	ChemAxon
logS	-7.6	ALOGPS
pKa (Strongest Acidic)	16.84	ChemAxon
pKa (Strongest Basic)	-2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	27	ChemAxon
Refractivity	137.16 m³·mol⁻¹	ChemAxon
Polarizability	62.26 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

HMDB0172422

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

1-Nonacosanol

METLIN ID

Not Available

PubChem Compound

243696

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 1-Nonacosanol (NP0085943)

MOL for NP0085943 (1-Nonacosanol)

3D MOL for NP0085943 (1-Nonacosanol)

3D SDF for NP0085943 (1-Nonacosanol)

3D-SDF for NP0085943 (1-Nonacosanol)

PDB for NP0085943 (1-Nonacosanol)

3D PDB for NP0085943 (1-Nonacosanol)

SMILES for NP0085943 (1-Nonacosanol)

INCHI for NP0085943 (1-Nonacosanol)

Structure for NP0085943 (1-Nonacosanol)

3D Structure for NP0085943 (1-Nonacosanol)