NP-MRD: Showing NP-Card for Nonacosan-8-one (NP0045818)

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Record Information

Version

2.0

Created at

2022-03-17 19:43:45 UTC

Updated at

2022-03-17 19:43:45 UTC

NP-MRD ID

NP0045818

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Nonacosan-8-one

Description

Nonacosan-8-one is found in Acacia rigidula Benth., Senegalia berlandieri and Vachellia rigidula.

Structure

MOL SDF PDB SMILES InChI

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 1472                                              
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0       4.414  -4.089   0.000  0.00  0.00           O+0
HETATM    2  N   UNK     0       5.748   4.381   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       4.414   2.071   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.748   2.841   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.414   0.531   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.081   2.071   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.748  -0.239   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.080  -0.239   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.748  -1.779   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.080  -1.779   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.414  -2.549   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.080  -4.859   0.000  0.00  0.00           C+0
CONECT    1   11   12                                                       
CONECT    2    4                                                            
CONECT    3    4    5                                                       
CONECT    4    2    3    6                                                  
CONECT    5    3    7    8                                                  
CONECT    6    4                                                            
CONECT    7    5    9                                                       
CONECT    8    5   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   11                                                       
CONECT   11    1    9   10                                                  
CONECT   12    1                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

View in JSmol

Synonyms

Value	Source
beta-Methoxyamphetamine	ChEMBL
b-Methoxyamphetamine	Generator
β-methoxyamphetamine	Generator
4-Methoxyamphetamine sulfate	MeSH
4-Methoxyamphetamine, (+-)-isomer	MeSH
4-Methoxyamphetamine, (R)-isomer	MeSH
P-Methoxyamphetamine	MeSH
4-Methoxyamphetamine hydrochloride, (S)-isomer	MeSH
4-Methoxyamphetamine, (S)-isomer	MeSH
P-Methoxy-alpha-methylphenethylamine	MeSH
Para-methoxyamphetamine	MeSH
4-Methoxyamphetamine hydrochloride	MeSH
4-Methoxyamphetamine hydrochloride, (+-)-isomer	MeSH
4-Methoxyamphetamine hydrochloride, (R)-isomer	MeSH
Paramethoxyamphetamine	MeSH

Chemical Formula

C₁₀H₁₅NO

Average Mass

165.2322 Da

Monoisotopic Mass

165.11536 Da

IUPAC Name

1-(4-methoxyphenyl)propan-2-amine

Traditional Name

P-methoxyamphetamine

CAS Registry Number

31721-25-2

SMILES

COC1=CC=C(CC(C)N)C=C1

InChI Identifier

InChI=1S/C10H15NO/c1-8(11)7-9-3-5-10(12-2)6-4-9/h3-6,8H,7,11H2,1-2H3

InChI Key

NEGYEDYHPHMHGK-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
Acacia rigidula Benth.	Plant	KNApSAcK
Senegalia berlandieri	LOTUS Database	35616633
Solanum tuberosum	FooDB	KNAPSACK
Vachellia rigidula	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as amphetamines and derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-amine.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenethylamines

Direct Parent

Amphetamines and derivatives

Alternative Parents

Substituents

Amphetamine or derivatives
Phenylpropane
Anisole
Phenol ether
Phenoxy compound
Methoxybenzene
Aralkylamine
Alkyl aryl ether
Ether
Primary amine
Organic nitrogen compound
Amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	1.74	ALOGPS
logP	1.65	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Basic)	10.04	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	35.25 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	50.17 m³·mol⁻¹	ChemAxon
Polarizability	19.29 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

DB01472

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB001873

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Para-Methoxyamphetamine

METLIN ID

Not Available

PubChem Compound

31721

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Nonacosan-8-one (NP0045818)

MOL for NP0045818 (Nonacosan-8-one)

3D MOL for NP0045818 (Nonacosan-8-one)

3D SDF for NP0045818 (Nonacosan-8-one)

3D-SDF for NP0045818 (Nonacosan-8-one)

PDB for NP0045818 (Nonacosan-8-one)

3D PDB for NP0045818 (Nonacosan-8-one)

SMILES for NP0045818 (Nonacosan-8-one)

INCHI for NP0045818 (Nonacosan-8-one)

Structure for NP0045818 (Nonacosan-8-one)

3D Structure for NP0045818 (Nonacosan-8-one)