NP-MRD: Showing NP-Card for (5-methoxy-5-oxopentyl)trimethylazanium (NP0208141)

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Record Information

Version

2.0

Created at

2022-09-05 05:01:28 UTC

Updated at

2022-09-05 05:01:28 UTC

NP-MRD ID

NP0208141

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(5-methoxy-5-oxopentyl)trimethylazanium

Description

SCHEMBL9277547 belongs to the class of organic compounds known as fatty acid methyl esters. Fatty acid methyl esters are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group. (5-methoxy-5-oxopentyl)trimethylazanium is found in Austrovenus stutchburyi. Based on a literature review very few articles have been published on SCHEMBL9277547.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 32 31  0  0  0  0  0  0  0  0999 V2000
    5.4043   -0.1442    0.9154 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0248   -0.3928    0.7723 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3054   -0.1782   -0.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9080    0.2712   -1.3904 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8490   -0.4426   -0.5270 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1406    0.8777   -0.4431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3507    0.7716   -0.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9717   -0.0839    0.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3843   -0.1577    0.3376 N   0  0  0  0  0  4  0  0  0  0  0  0
   -3.0693    0.4712    1.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8860    0.4566   -0.8643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8404   -1.5569    0.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6399    0.8503    1.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9425   -0.2445   -0.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8058   -0.8908    1.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7038   -0.9093   -1.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4864   -1.1105    0.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4214    1.3835    0.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5024    1.5145   -1.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6352    0.3716   -1.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7367    1.8189   -0.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5641   -1.1124    0.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7420    0.3580    1.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1000    0.7251    1.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4871    1.3763    1.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1353   -0.2502    2.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5990   -0.1239   -1.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0103    0.3629   -0.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6802    1.5269   -0.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4168   -1.9770   -0.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9559   -1.4897    0.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5695   -2.0718    1.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  5 16  1  0
  5 17  1  0
  6 18  1  0
  6 19  1  0
  7 20  1  0
  7 21  1  0
  8 22  1  0
  8 23  1  0
 10 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 12 32  1  0
M  CHG  1   9   1
M  END

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.357   1.334   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.976   2.104   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.310  -0.206   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.977   1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.311   2.104   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.645   1.334   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       8.978   2.104   0.000  0.00  0.00           N+1
HETATM   10  C   UNK     0      10.312   2.874   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.748   0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.208   3.437   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   12                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    9                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₉H₂₀NO₂

Average Mass

174.2630 Da

Monoisotopic Mass

174.14886 Da

IUPAC Name

(5-methoxy-5-oxopentyl)trimethylazanium

Traditional Name

(5-methoxy-5-oxopentyl)trimethylazanium

CAS Registry Number

Not Available

SMILES

COC(=O)CCCC[N+](C)(C)C

InChI Identifier

InChI=1S/C9H20NO2/c1-10(2,3)8-6-5-7-9(11)12-4/h5-8H2,1-4H3/q+1

InChI Key

SGUYCQSBQYCCQY-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
Austrovenus stutchburyi	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acid methyl esters. Fatty acid methyl esters are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid methyl esters

Alternative Parents

Substituents

Fatty acid methyl ester
Quaternary ammonium salt
Methyl ester
Tetraalkylammonium salt
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Hydrocarbon derivative
Organic salt
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Organic oxide
Organic cation
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	-3.4	ChemAxon
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	60.81 m³·mol⁻¹	ChemAxon
Polarizability	20.87 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	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

2058467

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

2778208

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (5-methoxy-5-oxopentyl)trimethylazanium (NP0208141)

MOL for NP0208141 ((5-methoxy-5-oxopentyl)trimethylazanium)

3D MOL for NP0208141 ((5-methoxy-5-oxopentyl)trimethylazanium)

3D SDF for NP0208141 ((5-methoxy-5-oxopentyl)trimethylazanium)

3D-SDF for NP0208141 ((5-methoxy-5-oxopentyl)trimethylazanium)

PDB for NP0208141 ((5-methoxy-5-oxopentyl)trimethylazanium)

3D PDB for NP0208141 ((5-methoxy-5-oxopentyl)trimethylazanium)

SMILES for NP0208141 ((5-methoxy-5-oxopentyl)trimethylazanium)

INCHI for NP0208141 ((5-methoxy-5-oxopentyl)trimethylazanium)

Structure for NP0208141 ((5-methoxy-5-oxopentyl)trimethylazanium)

3D Structure for NP0208141 ((5-methoxy-5-oxopentyl)trimethylazanium)