NP-MRD: Showing NP-Card for 1-[1,2-bis(acetyloxy)-5-oxocyclopent-3-en-1-yl]tridecyl acetate (NP0159360)

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Record Information

Version

2.0

Created at

2022-09-02 17:06:28 UTC

Updated at

2022-09-02 17:06:29 UTC

NP-MRD ID

NP0159360

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-[1,2-bis(acetyloxy)-5-oxocyclopent-3-en-1-yl]tridecyl acetate

Description

1-[1,2-Bis(acetyloxy)-5-oxocyclopent-3-en-1-yl]tridecyl acetate belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. 1-[1,2-bis(acetyloxy)-5-oxocyclopent-3-en-1-yl]tridecyl acetate is found in Hygrophorus latitabundus. 1-[1,2-Bis(acetyloxy)-5-oxocyclopent-3-en-1-yl]tridecyl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004151516422D          

 31 31  0  0  0  0            999 V2000
    7.2406   -0.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8643   -0.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6438   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2674   -1.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0470   -0.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4502   -1.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0738   -1.7476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8534   -1.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4770   -2.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2566   -1.7476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8802   -2.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6598   -2.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8157   -1.2075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1920   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4125   -0.9375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3479    0.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2834   -2.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7554   -1.8811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5773   -1.9514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0493   -1.2748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1411   -2.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0057   -2.9564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7528   -2.6063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4294   -3.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3591   -3.9003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.8498   -3.7665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.6811   -3.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8710   -2.9656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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  9 10  1  0  0  0  0
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 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 18 30  1  0  0  0  0
 30 31  2  0  0  0  0
M  END

     RDKit          3D

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   -4.2706   -1.5619   -2.7135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2004   -0.3993   -1.7345 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7947    0.3998   -0.0973 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004151516422D          

 31 31  0  0  0  0            999 V2000
    7.2406   -0.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8643   -0.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.4125   -0.9375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.2834   -2.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 30 31  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0159360

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCC(OC(C)=O)C1(OC(C)=O)C(OC(C)=O)C=CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H38O7/c1-5-6-7-8-9-10-11-12-13-14-15-22(29-18(2)25)24(31-20(4)27)21(28)16-17-23(24)30-19(3)26/h16-17,22-23H,5-15H2,1-4H3

> <INCHI_KEY>
HELIJCZATUDERA-UHFFFAOYSA-N

> <FORMULA>
C24H38O7

> <MOLECULAR_WEIGHT>
438.561

> <EXACT_MASS>
438.261753564

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
50.06291307544116

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[1,2-bis(acetyloxy)-5-oxocyclopent-3-en-1-yl]tridecyl acetate

> <ALOGPS_LOGP>
5.29

> <JCHEM_LOGP>
5.345403241666666

> <ALOGPS_LOGS>
-6.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.969771954924912

> <JCHEM_PKA_STRONGEST_BASIC>
-6.424045756204126

> <JCHEM_POLAR_SURFACE_AREA>
95.97

> <JCHEM_REFRACTIVITY>
116.10369999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.73e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[1,2-bis(acetyloxy)-5-oxocyclopent-3-en-1-yl]tridecyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-APR-15         0                                  
HETATM    1  C   UNK     0      13.516  -0.742   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.680  -1.750   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.135  -1.246   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.299  -2.254   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      18.754  -1.750   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      19.919  -2.758   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      21.374  -2.254   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      22.538  -3.262   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      23.993  -2.758   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      25.157  -3.766   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      26.612  -3.262   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      27.776  -4.270   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      29.232  -3.766   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      29.523  -2.254   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      28.358  -1.246   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      26.903  -1.750   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      28.650   0.266   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      30.396  -4.774   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      31.277  -3.511   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      32.811  -3.643   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      33.692  -2.380   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      33.863  -4.767   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      31.744  -5.519   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      33.138  -4.865   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      34.402  -5.746   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      34.270  -7.280   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      35.796  -5.093   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      31.453  -7.031   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      29.925  -7.221   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      29.271  -5.827   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      27.759  -5.536   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                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   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   23   30                                             
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   18   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   23   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   18   31                                                  
CONECT   31   30                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   62    0
END

View in JSmol

Synonyms

Value	Source
1-[1,2-Bis(acetyloxy)-5-oxocyclopent-3-en-1-yl]tridecyl acetic acid	Generator

Chemical Formula

C₂₄H₃₈O₇

Average Mass

438.5610 Da

Monoisotopic Mass

438.26175 Da

IUPAC Name

1-[1,2-bis(acetyloxy)-5-oxocyclopent-3-en-1-yl]tridecyl acetate

Traditional Name

1-[1,2-bis(acetyloxy)-5-oxocyclopent-3-en-1-yl]tridecyl acetate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCC(OC(C)=O)C1(OC(C)=O)C(OC(C)=O)C=CC1=O

InChI Identifier

InChI=1S/C24H38O7/c1-5-6-7-8-9-10-11-12-13-14-15-22(29-18(2)25)24(31-20(4)27)21(28)16-17-23(24)30-19(3)26/h16-17,22-23H,5-15H2,1-4H3

InChI Key

HELIJCZATUDERA-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
Hygrophorus latitabundus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohol esters

Direct Parent

Fatty alcohol esters

Alternative Parents

Substituents

Fatty alcohol ester
Tricarboxylic acid or derivatives
Alpha-acyloxy ketone
Cyclic ketone
Ketone
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic 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	5.29	ALOGPS
logP	5.35	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Acidic)	9.97	ChemAxon
pKa (Strongest Basic)	-6.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	95.97 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	116.1 m³·mol⁻¹	ChemAxon
Polarizability	50.06 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	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

72763024

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1-[1,2-bis(acetyloxy)-5-oxocyclopent-3-en-1-yl]tridecyl acetate (NP0159360)

MOL for NP0159360 (1-[1,2-bis(acetyloxy)-5-oxocyclopent-3-en-1-yl]tridecyl acetate)

3D MOL for NP0159360 (1-[1,2-bis(acetyloxy)-5-oxocyclopent-3-en-1-yl]tridecyl acetate)

3D SDF for NP0159360 (1-[1,2-bis(acetyloxy)-5-oxocyclopent-3-en-1-yl]tridecyl acetate)

3D-SDF for NP0159360 (1-[1,2-bis(acetyloxy)-5-oxocyclopent-3-en-1-yl]tridecyl acetate)

PDB for NP0159360 (1-[1,2-bis(acetyloxy)-5-oxocyclopent-3-en-1-yl]tridecyl acetate)

3D PDB for NP0159360 (1-[1,2-bis(acetyloxy)-5-oxocyclopent-3-en-1-yl]tridecyl acetate)

SMILES for NP0159360 (1-[1,2-bis(acetyloxy)-5-oxocyclopent-3-en-1-yl]tridecyl acetate)

INCHI for NP0159360 (1-[1,2-bis(acetyloxy)-5-oxocyclopent-3-en-1-yl]tridecyl acetate)

Structure for NP0159360 (1-[1,2-bis(acetyloxy)-5-oxocyclopent-3-en-1-yl]tridecyl acetate)

3D Structure for NP0159360 (1-[1,2-bis(acetyloxy)-5-oxocyclopent-3-en-1-yl]tridecyl acetate)