NP-MRD: Showing NP-Card for (5e,8r,9e)-3-(2-methoxy-2-oxoethyl)-8,10-dimethyl-7-oxododeca-5,9,11-trienimidic acid (NP0224379)

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Record Information

Version

2.0

Created at

2022-09-06 02:43:33 UTC

Updated at

2022-09-06 02:43:33 UTC

NP-MRD ID

NP0224379

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(5e,8r,9e)-3-(2-methoxy-2-oxoethyl)-8,10-dimethyl-7-oxododeca-5,9,11-trienimidic acid

Description

(8R,9E)-3-(2-methoxy-2-oxoethyl)-8,10-dimethyl-7-oxododeca-5,9,11-trienimidic acid 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. Based on a literature review very few articles have been published on (8R,9E)-3-(2-methoxy-2-oxoethyl)-8,10-dimethyl-7-oxododeca-5,9,11-trienimidic acid.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309062204432D          

 22 21  0  0  1  0            999 V2000
   -2.4750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  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  2  0  0  0  0
 15 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0224379

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)CC(C\C=C\C(=O)[C@H](C)\C=C(/C)C=C)CC(O)=N

> <INCHI_IDENTIFIER>
InChI=1S/C17H25NO4/c1-5-12(2)9-13(3)15(19)8-6-7-14(10-16(18)20)11-17(21)22-4/h5-6,8-9,13-14H,1,7,10-11H2,2-4H3,(H2,18,20)/b8-6+,12-9+/t13-,14?/m1/s1

> <INCHI_KEY>
ZNFQCOMBCJJHME-JGFBIFIUSA-N

> <FORMULA>
C17H25NO4

> <MOLECULAR_WEIGHT>
307.39

> <EXACT_MASS>
307.178358289

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
33.42441564597687

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5E,8R,9E)-3-(2-methoxy-2-oxoethyl)-8,10-dimethyl-7-oxododeca-5,9,11-trienimidic acid

> <JCHEM_LOGP>
0.34234374654041655

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.736535418238258

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.2610473643585305

> <JCHEM_PKA_STRONGEST_BASIC>
12.967600417103544

> <JCHEM_POLAR_SURFACE_AREA>
87.45

> <JCHEM_REFRACTIVITY>
98.77439999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(5E,8R,9E)-3-(2-methoxy-2-oxoethyl)-8,10-dimethyl-7-oxododeca-5,9,11-trienimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      -4.620   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.540   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.540  -2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.770  -4.001   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.000  -5.335   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.310  -4.001   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.080  -2.667   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.620  -2.667   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.390  -1.334   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.620   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.080  -0.000   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       2.310  -1.334   0.000  0.00  0.00           N+0
HETATM   17  O   UNK     0       2.310   1.334   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       6.930  -1.334   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.700   0.000   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       6.930   1.334   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       9.240   0.000   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      10.010   1.334   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    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   13   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   42    0
END

View in JSmol

Synonyms

Value	Source
(8R,9E)-3-(2-Methoxy-2-oxoethyl)-8,10-dimethyl-7-oxododeca-5,9,11-trienimidate	Generator

Chemical Formula

C₁₇H₂₅NO₄

Average Mass

307.3900 Da

Monoisotopic Mass

307.17836 Da

IUPAC Name

(5E,8R,9E)-3-(2-methoxy-2-oxoethyl)-8,10-dimethyl-7-oxododeca-5,9,11-trienimidic acid

Traditional Name

(5E,8R,9E)-3-(2-methoxy-2-oxoethyl)-8,10-dimethyl-7-oxododeca-5,9,11-trienimidic acid

CAS Registry Number

Not Available

SMILES

COC(=O)CC(C\C=C\C(=O)[C@H](C)\C=C(/C)C=C)CC(O)=N

InChI Identifier

InChI=1S/C17H25NO4/c1-5-12(2)9-13(3)15(19)8-6-7-14(10-16(18)20)11-17(21)22-4/h5-6,8-9,13-14H,1,7,10-11H2,2-4H3,(H2,18,20)/b8-6+,12-9+/t13-,14?/m1/s1

InChI Key

ZNFQCOMBCJJHME-JGFBIFIUSA-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

Not Available

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
Alpha,beta-unsaturated ketone
Methyl ester
Enone
Acryloyl-group
Ketone
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
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	0.34	ChemAxon
pKa (Strongest Acidic)	-0.26	ChemAxon
pKa (Strongest Basic)	12.97	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	87.45 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	98.77 m³·mol⁻¹	ChemAxon
Polarizability	33.42 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163116260

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (5e,8r,9e)-3-(2-methoxy-2-oxoethyl)-8,10-dimethyl-7-oxododeca-5,9,11-trienimidic acid (NP0224379)

MOL for NP0224379 ((5e,8r,9e)-3-(2-methoxy-2-oxoethyl)-8,10-dimethyl-7-oxododeca-5,9,11-trienimidic acid)

3D MOL for NP0224379 ((5e,8r,9e)-3-(2-methoxy-2-oxoethyl)-8,10-dimethyl-7-oxododeca-5,9,11-trienimidic acid)

3D SDF for NP0224379 ((5e,8r,9e)-3-(2-methoxy-2-oxoethyl)-8,10-dimethyl-7-oxododeca-5,9,11-trienimidic acid)

3D-SDF for NP0224379 ((5e,8r,9e)-3-(2-methoxy-2-oxoethyl)-8,10-dimethyl-7-oxododeca-5,9,11-trienimidic acid)

PDB for NP0224379 ((5e,8r,9e)-3-(2-methoxy-2-oxoethyl)-8,10-dimethyl-7-oxododeca-5,9,11-trienimidic acid)

3D PDB for NP0224379 ((5e,8r,9e)-3-(2-methoxy-2-oxoethyl)-8,10-dimethyl-7-oxododeca-5,9,11-trienimidic acid)

SMILES for NP0224379 ((5e,8r,9e)-3-(2-methoxy-2-oxoethyl)-8,10-dimethyl-7-oxododeca-5,9,11-trienimidic acid)

INCHI for NP0224379 ((5e,8r,9e)-3-(2-methoxy-2-oxoethyl)-8,10-dimethyl-7-oxododeca-5,9,11-trienimidic acid)

Structure for NP0224379 ((5e,8r,9e)-3-(2-methoxy-2-oxoethyl)-8,10-dimethyl-7-oxododeca-5,9,11-trienimidic acid)

3D Structure for NP0224379 ((5e,8r,9e)-3-(2-methoxy-2-oxoethyl)-8,10-dimethyl-7-oxododeca-5,9,11-trienimidic acid)