NP-MRD: Showing NP-Card for n-decanoyl-n-[(1z,7e,10e)-hexadeca-1,7,10-trien-1-yl]-2-methoxyethanehydrazonic acid (NP0327140)

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Record Information

Version

2.0

Created at

2022-09-12 09:25:31 UTC

Updated at

2022-09-12 09:25:32 UTC

NP-MRD ID

NP0327140

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-decanoyl-n-[(1z,7e,10e)-hexadeca-1,7,10-trien-1-yl]-2-methoxyethanehydrazonic acid

Description

N-decanoyl-N-[(1Z,7E,10E)-hexadeca-1,7,10-trien-1-yl]-2-methoxyethanehydrazonic acid belongs to the class of organic compounds known as diacylhydrazines. These are carboxylic acid hydrazides with the formula RC(=O)NNC(R')=O ( R,R'=H or organyl group). Based on a literature review very few articles have been published on N-decanoyl-N-[(1Z,7E,10E)-hexadeca-1,7,10-trien-1-yl]-2-methoxyethanehydrazonic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122211252D          

 34 33  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309122211252D          

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    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  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  2  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  4  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 17 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 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
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0327140

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCC(=O)N(\C=C/CCCC\C=C\C\C=C\CCCCC)N=C(O)COC

> <INCHI_IDENTIFIER>
InChI=1S/C29H52N2O3/c1-4-6-8-10-12-13-14-15-16-17-18-20-22-24-26-31(30-28(32)27-34-3)29(33)25-23-21-19-11-9-7-5-2/h12-13,15-16,24,26H,4-11,14,17-23,25,27H2,1-3H3,(H,30,32)/b13-12+,16-15+,26-24-

> <INCHI_KEY>
PTGPQHFNNAPOOT-WIAZPGCXSA-N

> <FORMULA>
C29H52N2O3

> <MOLECULAR_WEIGHT>
476.746

> <EXACT_MASS>
476.397793542

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
60.20788735004341

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-decanoyl-N-[(1Z,7E,10E)-hexadeca-1,7,10-trien-1-yl]-2-methoxyethanehydrazonic acid

> <JCHEM_LOGP>
9.008796181999998

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.017894098766696

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0924244484745036

> <JCHEM_POLAR_SURFACE_AREA>
62.13

> <JCHEM_REFRACTIVITY>
147.4494

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-decanoyl-N-[(1Z,7E,10E)-hexadeca-1,7,10-trien-1-yl]-2-methoxyethanehydrazonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0       9.240 -10.065   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.240  -8.525   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.574  -7.755   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.574  -6.215   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.907  -5.445   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.907  -3.905   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.241  -3.135   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.241  -1.595   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.907  -0.825   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.907   0.715   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.574   1.485   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.240   0.715   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.906   1.485   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.906   3.025   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.573   3.795   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.573   5.335   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       7.906   6.105   0.000  0.00  0.00           N+0
HETATM   18  N   UNK     0       7.906   7.645   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       6.573   8.415   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       5.239   7.645   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       6.573   9.955   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       5.239  10.725   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.239  12.265   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       9.240   3.795   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      10.574   6.105   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.907   5.335   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.241   6.105   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.575   5.335   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      15.908   6.105   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      17.242   5.335   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      18.576   6.105   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      19.909   5.335   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      21.243   6.105   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   24                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   17   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   66    0
END

View in JSmol

Synonyms

Value	Source
N-Decanoyl-N-[(1Z,7E,10E)-hexadeca-1,7,10-trien-1-yl]-2-methoxyethanehydrazonate	Generator

Chemical Formula

C₂₉H₅₂N₂O₃

Average Mass

476.7460 Da

Monoisotopic Mass

476.39779 Da

IUPAC Name

N-decanoyl-N-[(1Z,7E,10E)-hexadeca-1,7,10-trien-1-yl]-2-methoxyethanehydrazonic acid

Traditional Name

N-decanoyl-N-[(1Z,7E,10E)-hexadeca-1,7,10-trien-1-yl]-2-methoxyethanehydrazonic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCC(=O)N(\C=C/CCCC\C=C\C\C=C\CCCCC)N=C(O)COC

InChI Identifier

InChI=1S/C29H52N2O3/c1-4-6-8-10-12-13-14-15-16-17-18-20-22-24-26-31(30-28(32)27-34-3)29(33)25-23-21-19-11-9-7-5-2/h12-13,15-16,24,26H,4-11,14,17-23,25,27H2,1-3H3,(H,30,32)/b13-12+,16-15+,26-24-

InChI Key

PTGPQHFNNAPOOT-WIAZPGCXSA-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 diacylhydrazines. These are carboxylic acid hydrazides with the formula RC(=O)NNC(R')=O ( R,R'=H or organyl group).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Carboxylic acid derivatives

Direct Parent

Diacylhydrazines

Alternative Parents

Substituents

Diacylhydrazine
Ether
Dialkyl ether
Organic nitrogen compound
Organic oxygen 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	9.01	ChemAxon
pKa (Strongest Acidic)	4.02	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	62.13 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	147.45 m³·mol⁻¹	ChemAxon
Polarizability	60.21 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

59702791

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71618197

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-decanoyl-n-[(1z,7e,10e)-hexadeca-1,7,10-trien-1-yl]-2-methoxyethanehydrazonic acid (NP0327140)

MOL for NP0327140 (n-decanoyl-n-[(1z,7e,10e)-hexadeca-1,7,10-trien-1-yl]-2-methoxyethanehydrazonic acid)

3D MOL for NP0327140 (n-decanoyl-n-[(1z,7e,10e)-hexadeca-1,7,10-trien-1-yl]-2-methoxyethanehydrazonic acid)

3D SDF for NP0327140 (n-decanoyl-n-[(1z,7e,10e)-hexadeca-1,7,10-trien-1-yl]-2-methoxyethanehydrazonic acid)

3D-SDF for NP0327140 (n-decanoyl-n-[(1z,7e,10e)-hexadeca-1,7,10-trien-1-yl]-2-methoxyethanehydrazonic acid)

PDB for NP0327140 (n-decanoyl-n-[(1z,7e,10e)-hexadeca-1,7,10-trien-1-yl]-2-methoxyethanehydrazonic acid)

3D PDB for NP0327140 (n-decanoyl-n-[(1z,7e,10e)-hexadeca-1,7,10-trien-1-yl]-2-methoxyethanehydrazonic acid)

SMILES for NP0327140 (n-decanoyl-n-[(1z,7e,10e)-hexadeca-1,7,10-trien-1-yl]-2-methoxyethanehydrazonic acid)

INCHI for NP0327140 (n-decanoyl-n-[(1z,7e,10e)-hexadeca-1,7,10-trien-1-yl]-2-methoxyethanehydrazonic acid)

Structure for NP0327140 (n-decanoyl-n-[(1z,7e,10e)-hexadeca-1,7,10-trien-1-yl]-2-methoxyethanehydrazonic acid)

3D Structure for NP0327140 (n-decanoyl-n-[(1z,7e,10e)-hexadeca-1,7,10-trien-1-yl]-2-methoxyethanehydrazonic acid)