NP-MRD: Showing NP-Card for n-decanoyl-2-methoxy-n-(tetradec-1-en-1-yl)ethanehydrazonic acid (NP0292867)

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Record Information

Version

2.0

Created at

2022-09-10 00:36:16 UTC

Updated at

2022-09-10 00:36:17 UTC

NP-MRD ID

NP0292867

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-decanoyl-2-methoxy-n-(tetradec-1-en-1-yl)ethanehydrazonic acid

Description

N-decanoyl-2-methoxy-N-(tetradec-1-en-1-yl)ethanehydrazonic acid belongs to the class of organic compounds known as carboxylic acids and derivatives. Carboxylic acids and derivatives are compounds containing a carboxylic acid group with the formula -C(=O)OH or a derivative thereof. n-decanoyl-2-methoxy-n-(tetradec-1-en-1-yl)ethanehydrazonic acid is found in Streptomyces atratus. Based on a literature review very few articles have been published on N-decanoyl-2-methoxy-N-(tetradec-1-en-1-yl)ethanehydrazonic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102202362D          

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M  END

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  Mrv1652309102202362D          

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 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 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
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0292867

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCC=CN(N=C(O)COC)C(=O)CCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C27H52N2O3/c1-4-6-8-10-12-13-14-15-16-18-20-22-24-29(28-26(30)25-32-3)27(31)23-21-19-17-11-9-7-5-2/h22,24H,4-21,23,25H2,1-3H3,(H,28,30)

> <INCHI_KEY>
HZOWHYHEDAUGGZ-UHFFFAOYSA-N

> <FORMULA>
C27H52N2O3

> <MOLECULAR_WEIGHT>
452.724

> <EXACT_MASS>
452.397793542

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
59.4949204504576

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-decanoyl-2-methoxy-N-(tetradec-1-en-1-yl)ethanehydrazonic acid

> <JCHEM_LOGP>
8.843502165333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.988737003556833

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0637204656493449

> <JCHEM_POLAR_SURFACE_AREA>
62.13

> <JCHEM_REFRACTIVITY>
136.01420000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-decanoyl-2-methoxy-N-(tetradec-1-en-1-yl)ethanehydrazonic acid

> <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      10.216   7.438   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.550   6.668   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.884   7.438   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.217   6.668   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.551   7.438   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.885   6.668   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.218   7.438   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      19.552   6.668   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      20.886   7.438   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      22.219   6.668   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      23.553   7.438   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      24.887   6.668   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      26.220   7.438   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      27.554   6.668   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      28.888   7.438   0.000  0.00  0.00           N+0
HETATM   16  N   UNK     0      28.888   8.978   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      27.554   9.748   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      27.554  11.288   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      26.220   8.978   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      24.887   9.748   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      24.887  11.288   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      30.222   6.668   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      30.222   5.128   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      31.555   7.438   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      32.889   6.668   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      34.223   7.438   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      35.556   6.668   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      36.890   7.438   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      38.224   6.668   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      39.557   7.438   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      40.891   6.668   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      42.225   7.438   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   22                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   15   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   62    0
END

View in JSmol

Synonyms

Value	Source
N-Decanoyl-2-methoxy-N-(tetradec-1-en-1-yl)ethanehydrazonate	Generator

Chemical Formula

C₂₇H₅₂N₂O₃

Average Mass

452.7240 Da

Monoisotopic Mass

452.39779 Da

IUPAC Name

N-decanoyl-2-methoxy-N-(tetradec-1-en-1-yl)ethanehydrazonic acid

Traditional Name

N-decanoyl-2-methoxy-N-(tetradec-1-en-1-yl)ethanehydrazonic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCC=CN(N=C(O)COC)C(=O)CCCCCCCCC

InChI Identifier

InChI=1S/C27H52N2O3/c1-4-6-8-10-12-13-14-15-16-18-20-22-24-29(28-26(30)25-32-3)27(31)23-21-19-17-11-9-7-5-2/h22,24H,4-21,23,25H2,1-3H3,(H,28,30)

InChI Key

HZOWHYHEDAUGGZ-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
Streptomyces atratus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as carboxylic acids and derivatives. Carboxylic acids and derivatives are compounds containing a carboxylic acid group with the formula -C(=O)OH or a derivative thereof.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Not Available

Direct Parent

Carboxylic acids and derivatives

Alternative Parents

Substituents

Ether
Dialkyl ether
Carboxylic acid derivative
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	8.84	ChemAxon
pKa (Strongest Acidic)	3.99	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	136.01 m³·mol⁻¹	ChemAxon
Polarizability	59.49 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

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

76044961

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-2-methoxy-n-(tetradec-1-en-1-yl)ethanehydrazonic acid (NP0292867)

MOL for NP0292867 (n-decanoyl-2-methoxy-n-(tetradec-1-en-1-yl)ethanehydrazonic acid)

3D MOL for NP0292867 (n-decanoyl-2-methoxy-n-(tetradec-1-en-1-yl)ethanehydrazonic acid)

3D SDF for NP0292867 (n-decanoyl-2-methoxy-n-(tetradec-1-en-1-yl)ethanehydrazonic acid)

3D-SDF for NP0292867 (n-decanoyl-2-methoxy-n-(tetradec-1-en-1-yl)ethanehydrazonic acid)

PDB for NP0292867 (n-decanoyl-2-methoxy-n-(tetradec-1-en-1-yl)ethanehydrazonic acid)

3D PDB for NP0292867 (n-decanoyl-2-methoxy-n-(tetradec-1-en-1-yl)ethanehydrazonic acid)

SMILES for NP0292867 (n-decanoyl-2-methoxy-n-(tetradec-1-en-1-yl)ethanehydrazonic acid)

INCHI for NP0292867 (n-decanoyl-2-methoxy-n-(tetradec-1-en-1-yl)ethanehydrazonic acid)

Structure for NP0292867 (n-decanoyl-2-methoxy-n-(tetradec-1-en-1-yl)ethanehydrazonic acid)

3D Structure for NP0292867 (n-decanoyl-2-methoxy-n-(tetradec-1-en-1-yl)ethanehydrazonic acid)