NP-MRD: Showing NP-Card for n-(1-{[1-(3-hexyl-4-oxooxetan-2-yl)trideca-4,7-dien-2-yl]oxy}-4-methyl-1-oxopentan-2-yl)carboximidic acid (NP0149182)

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Record Information

Version

2.0

Created at

2022-09-02 05:01:56 UTC

Updated at

2022-09-02 05:01:56 UTC

NP-MRD ID

NP0149182

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-(1-{[1-(3-hexyl-4-oxooxetan-2-yl)trideca-4,7-dien-2-yl]oxy}-4-methyl-1-oxopentan-2-yl)carboximidic acid

Description

N-(1-{[1-(3-hexyl-4-oxooxetan-2-yl)trideca-4,7-dien-2-yl]oxy}-4-methyl-1-oxopentan-2-yl)carboximidic acid belongs to the class of organic compounds known as leucine and derivatives. Leucine and derivatives are compounds containing leucine or a derivative thereof resulting from reaction of leucine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. n-(1-{[1-(3-hexyl-4-oxooxetan-2-yl)trideca-4,7-dien-2-yl]oxy}-4-methyl-1-oxopentan-2-yl)carboximidic acid is found in Streptomyces toxytricini. N-(1-{[1-(3-hexyl-4-oxooxetan-2-yl)trideca-4,7-dien-2-yl]oxy}-4-methyl-1-oxopentan-2-yl)carboximidic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171520332D          

 35 35  0  0  0  0            999 V2000
    3.9986    1.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2110    0.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 31 32  2  0  0  0  0
  8 33  1  0  0  0  0
 33 34  1  0  0  0  0
  7 34  1  0  0  0  0
 34 35  2  0  0  0  0
M  END

     RDKit          3D

 84 84  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1533004171520332D          

 35 35  0  0  0  0            999 V2000
    3.9986    1.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3749    0.8495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5574   -0.5604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8274    0.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0975   -1.1841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0173   -2.1195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8274   -1.9636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3675   -2.5873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3135    0.9613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5713    1.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3013    2.1011    0.0000 O   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  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  4  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  4  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 10 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 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
 27 29  1  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
  8 33  1  0  0  0  0
 33 34  1  0  0  0  0
  7 34  1  0  0  0  0
 34 35  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0149182

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCC1C(CC(CC=CCC=CCCCCC)OC(=O)C(CC(C)C)NC=O)OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H49NO5/c1-5-7-9-11-12-13-14-15-16-18-24(34-29(33)26(30-22-31)20-23(3)4)21-27-25(28(32)35-27)19-17-10-8-6-2/h12-13,15-16,22-27H,5-11,14,17-21H2,1-4H3,(H,30,31)

> <INCHI_KEY>
OQMAKWGYQLJJIA-UHFFFAOYSA-N

> <FORMULA>
C29H49NO5

> <MOLECULAR_WEIGHT>
491.713

> <EXACT_MASS>
491.361073682

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
58.46827561863665

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(3-hexyl-4-oxooxetan-2-yl)trideca-4,7-dien-2-yl 2-formamido-4-methylpentanoate

> <ALOGPS_LOGP>
6.78

> <JCHEM_LOGP>
7.382734453666669

> <ALOGPS_LOGS>
-6.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.728422859812053

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4388875219488617

> <JCHEM_POLAR_SURFACE_AREA>
81.69999999999999

> <JCHEM_REFRACTIVITY>
142.1775

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.27e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(3-hexyl-4-oxooxetan-2-yl)trideca-4,7-dien-2-yl 2-formamido-4-methylpentanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0       7.464   2.594   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.300   1.586   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.845   2.090   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.681   1.082   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.225   1.586   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.061   0.577   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.394   1.082   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.779   0.409   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.283  -1.046   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.275  -2.210   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.779  -3.665   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.771  -4.830   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.275  -6.285   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.787  -6.576   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.292  -8.031   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.804  -8.322   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.308  -9.777   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.820 -10.068   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -7.324 -11.523   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -8.836 -11.814   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -9.341 -13.269   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.237  -1.919   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.245  -3.083   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.741  -4.539   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.757  -2.792   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.262  -1.337   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.774  -1.046   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.278   0.409   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.782  -2.210   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0       3.766  -3.956   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0       5.278  -3.665   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       6.286  -4.830   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -2.452   1.794   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -1.066   2.467   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -0.562   3.922   0.000  0.00  0.00           O+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   34                                                  
CONECT    8    7    9   33                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   22                                                  
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                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   10   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   25   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31                                                            
CONECT   33    8   34                                                       
CONECT   34   33    7   35                                                  
CONECT   35   34                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   70    0
END

View in JSmol

Synonyms

Value	Source
N-(1-{[1-(3-hexyl-4-oxooxetan-2-yl)trideca-4,7-dien-2-yl]oxy}-4-methyl-1-oxopentan-2-yl)carboximidate	Generator

Chemical Formula

C₂₉H₄₉NO₅

Average Mass

491.7130 Da

Monoisotopic Mass

491.36107 Da

IUPAC Name

1-(3-hexyl-4-oxooxetan-2-yl)trideca-4,7-dien-2-yl 2-formamido-4-methylpentanoate

Traditional Name

1-(3-hexyl-4-oxooxetan-2-yl)trideca-4,7-dien-2-yl 2-formamido-4-methylpentanoate

CAS Registry Number

Not Available

SMILES

CCCCCCC1C(CC(CC=CCC=CCCCCC)OC(=O)C(CC(C)C)NC=O)OC1=O

InChI Identifier

InChI=1S/C29H49NO5/c1-5-7-9-11-12-13-14-15-16-18-24(34-29(33)26(30-22-31)20-23(3)4)21-27-25(28(32)35-27)19-17-10-8-6-2/h12-13,15-16,22-27H,5-11,14,17-21H2,1-4H3,(H,30,31)

InChI Key

OQMAKWGYQLJJIA-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 toxytricini	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as leucine and derivatives. Leucine and derivatives are compounds containing leucine or a derivative thereof resulting from reaction of leucine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Leucine and derivatives

Alternative Parents

Substituents

Leucine or derivatives
Alpha-amino acid ester
N-formyl-alpha-amino acid
N-formyl-alpha amino acid or derivatives
Fatty acid ester
Dicarboxylic acid or derivatives
Fatty acyl
Beta_propiolactone
Carboxamide group
Carboxylic acid ester
Lactone
Oxetane
Secondary carboxylic acid amide
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	6.78	ALOGPS
logP	7.38	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Acidic)	12.73	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	81.7 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	142.18 m³·mol⁻¹	ChemAxon
Polarizability	58.47 Å³	ChemAxon
Number of Rings	1	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

73852102

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-(1-{[1-(3-hexyl-4-oxooxetan-2-yl)trideca-4,7-dien-2-yl]oxy}-4-methyl-1-oxopentan-2-yl)carboximidic acid (NP0149182)

MOL for NP0149182 (n-(1-{[1-(3-hexyl-4-oxooxetan-2-yl)trideca-4,7-dien-2-yl]oxy}-4-methyl-1-oxopentan-2-yl)carboximidic acid)

3D MOL for NP0149182 (n-(1-{[1-(3-hexyl-4-oxooxetan-2-yl)trideca-4,7-dien-2-yl]oxy}-4-methyl-1-oxopentan-2-yl)carboximidic acid)

3D SDF for NP0149182 (n-(1-{[1-(3-hexyl-4-oxooxetan-2-yl)trideca-4,7-dien-2-yl]oxy}-4-methyl-1-oxopentan-2-yl)carboximidic acid)

3D-SDF for NP0149182 (n-(1-{[1-(3-hexyl-4-oxooxetan-2-yl)trideca-4,7-dien-2-yl]oxy}-4-methyl-1-oxopentan-2-yl)carboximidic acid)

PDB for NP0149182 (n-(1-{[1-(3-hexyl-4-oxooxetan-2-yl)trideca-4,7-dien-2-yl]oxy}-4-methyl-1-oxopentan-2-yl)carboximidic acid)

3D PDB for NP0149182 (n-(1-{[1-(3-hexyl-4-oxooxetan-2-yl)trideca-4,7-dien-2-yl]oxy}-4-methyl-1-oxopentan-2-yl)carboximidic acid)

SMILES for NP0149182 (n-(1-{[1-(3-hexyl-4-oxooxetan-2-yl)trideca-4,7-dien-2-yl]oxy}-4-methyl-1-oxopentan-2-yl)carboximidic acid)

INCHI for NP0149182 (n-(1-{[1-(3-hexyl-4-oxooxetan-2-yl)trideca-4,7-dien-2-yl]oxy}-4-methyl-1-oxopentan-2-yl)carboximidic acid)

Structure for NP0149182 (n-(1-{[1-(3-hexyl-4-oxooxetan-2-yl)trideca-4,7-dien-2-yl]oxy}-4-methyl-1-oxopentan-2-yl)carboximidic acid)

3D Structure for NP0149182 (n-(1-{[1-(3-hexyl-4-oxooxetan-2-yl)trideca-4,7-dien-2-yl]oxy}-4-methyl-1-oxopentan-2-yl)carboximidic acid)