NP-MRD: Showing NP-Card for (r)-nonacosan-10-ol (NP0293156)

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Record Information

Version

2.0

Created at

2022-09-10 01:01:14 UTC

Updated at

2022-09-10 01:01:14 UTC

NP-MRD ID

NP0293156

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(r)-nonacosan-10-ol

Description

(R)-nonacosan-10-ol belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms. Thus, (R)-nonacosan-10-ol is considered to be a fatty alcohol. (r)-nonacosan-10-ol is found in Abies balsamea, Abies nordmanniana, Chamaecyparis pisifera, Clematis vitalba, Cocculus hirsutus, Corydalis balansae, Corydalis pallida, Euphorbia ebracteolata, Ginkgo biloba, Juniperus pinchotii, Juniperus sabina, Juniperus scopulorum, Lonicera fulvotomentosa, Lonicera hypoleuca, Lophocolea heterophylla, Metasequoia glyptostroboides, Papaver bracteatum, Pinus nigra, Pinus pumila, Pinus radiata, Pinus sibirica, Pinus sylvestris, Platycladus orientalis, Senecio nemorensis and Spiraea formosana. Based on a literature review very few articles have been published on (R)-nonacosan-10-ol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102203012D          

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M  END

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M  END


  Mrv1652309102203012D          

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  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 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
 16 17  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  1  0  0  0
 20 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>
NP0293156

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCCC[C@H](O)CCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C29H60O/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-26-28-29(30)27-25-23-21-10-8-6-4-2/h29-30H,3-28H2,1-2H3/t29-/m1/s1

> <INCHI_KEY>
CPGCVOVWHCWVTP-GDLZYMKVSA-N

> <FORMULA>
C29H60O

> <MOLECULAR_WEIGHT>
424.798

> <EXACT_MASS>
424.464416552

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
61.616103833101974

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(10R)-nonacosan-10-ol

> <JCHEM_LOGP>
11.969498660666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.484172992642346

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2748227330182367

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
136.9007

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(R)-nonacosan-10-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0      28.696  18.108   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      30.030  17.338   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      31.364  18.108   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      32.697  17.338   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      34.031  18.108   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      35.365  17.338   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      36.698  18.108   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      38.032  17.338   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      39.366  18.108   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      40.699  17.338   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      42.033  18.108   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      43.367  17.338   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      44.700  18.108   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      46.034  17.338   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      47.368  18.108   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      48.702  17.338   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      50.035  18.108   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      51.369  17.338   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      52.703  18.108   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      54.036  17.338   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      54.036  15.798   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      55.370  18.108   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      56.704  17.338   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      58.037  18.108   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      59.371  17.338   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      60.705  18.108   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      62.038  17.338   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      63.372  18.108   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      64.706  17.338   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      66.039  18.108   0.000  0.00  0.00           C+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   22                                                  
CONECT   21   20                                                            
CONECT   22   20   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

Not Available

Chemical Formula

C₂₉H₆₀O

Average Mass

424.7980 Da

Monoisotopic Mass

424.46442 Da

IUPAC Name

(10R)-nonacosan-10-ol

Traditional Name

(R)-nonacosan-10-ol

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCC[C@H](O)CCCCCCCCC

InChI Identifier

InChI=1S/C29H60O/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-26-28-29(30)27-25-23-21-10-8-6-4-2/h29-30H,3-28H2,1-2H3/t29-/m1/s1

InChI Key

CPGCVOVWHCWVTP-GDLZYMKVSA-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
Abies balsamea	LOTUS Database	35616633
Abies nordmanniana	LOTUS Database	35616633
Chamaecyparis pisifera	LOTUS Database	35616633
Clematis vitalba	LOTUS Database	35616633
Cocculus hirsutus	LOTUS Database	35616633
Corydalis balansae	LOTUS Database	35616633
Corydalis pallida	LOTUS Database	35616633
Euphorbia ebracteolata	LOTUS Database	35616633
Ginkgo biloba	LOTUS Database	35616633
Juniperus pinchotii	LOTUS Database	35616633
Juniperus sabina	LOTUS Database	35616633
Juniperus scopulorum	LOTUS Database	35616633
Lonicera fulvotomentosa	LOTUS Database	35616633
Lonicera hypoleuca	LOTUS Database	35616633
Lophocolea heterophylla	LOTUS Database	35616633
Metasequoia glyptostroboides	LOTUS Database	35616633
Papaver bracteatum	LOTUS Database	35616633
Pinus nigra	LOTUS Database	35616633
Pinus pumila	LOTUS Database	35616633
Pinus radiata	LOTUS Database	35616633
Pinus sibirica	LOTUS Database	35616633
Pinus sylvestris	LOTUS Database	35616633
Platycladus orientalis	LOTUS Database	35616633
Senecio nemorensis	LOTUS Database	35616633
Spiraea formosana	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Long-chain fatty alcohols

Alternative Parents

Substituents

Long chain fatty alcohol
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

nonacosan-10-ol (CHEBI:32947 )
Fatty alcohols (LMFA05000087 )

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	11.97	ChemAxon
pKa (Strongest Acidic)	18.48	ChemAxon
pKa (Strongest Basic)	-1.3	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	26	ChemAxon
Refractivity	136.9 m³·mol⁻¹	ChemAxon
Polarizability	61.62 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

20005272

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

342803

PDB ID

Not Available

ChEBI ID

32947

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (r)-nonacosan-10-ol (NP0293156)

MOL for NP0293156 ((r)-nonacosan-10-ol)

3D MOL for NP0293156 ((r)-nonacosan-10-ol)

3D SDF for NP0293156 ((r)-nonacosan-10-ol)

3D-SDF for NP0293156 ((r)-nonacosan-10-ol)

PDB for NP0293156 ((r)-nonacosan-10-ol)

3D PDB for NP0293156 ((r)-nonacosan-10-ol)

SMILES for NP0293156 ((r)-nonacosan-10-ol)

INCHI for NP0293156 ((r)-nonacosan-10-ol)

Structure for NP0293156 ((r)-nonacosan-10-ol)

3D Structure for NP0293156 ((r)-nonacosan-10-ol)