NP-MRD: Showing NP-Card for (2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1h-naphthalen-1-yl)methyl 6-oxooctadecanoate (NP0224799)

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Record Information

Version

2.0

Created at

2022-09-06 03:19:28 UTC

Updated at

2022-09-06 03:19:28 UTC

NP-MRD ID

NP0224799

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1h-naphthalen-1-yl)methyl 6-oxooctadecanoate

Description

(2,5,5,8A-tetramethyl-4-oxo-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)methyl 6-oxooctadecanoate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. (2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1h-naphthalen-1-yl)methyl 6-oxooctadecanoate is found in Lactarius uvidus. Based on a literature review very few articles have been published on (2,5,5,8a-tetramethyl-4-oxo-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)methyl 6-oxooctadecanoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062205192D          

 37 38  0  0  0  0            999 V2000
    8.5737   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652309062205192D          

 37 38  0  0  0  0            999 V2000
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   19.2907   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197   11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341   10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3900    8.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8597    7.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486   10.3125    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  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
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  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  2  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
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 23 36  1  0  0  0  0
 29 36  1  0  0  0  0
 36 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0224799

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCC(=O)CCCCC(=O)OCC1C(C)=CC(=O)C2C(C)(C)CCCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C33H56O4/c1-6-7-8-9-10-11-12-13-14-15-19-27(34)20-16-17-21-30(36)37-25-28-26(2)24-29(35)31-32(3,4)22-18-23-33(28,31)5/h24,28,31H,6-23,25H2,1-5H3

> <INCHI_KEY>
WZLWEBPGRBLUIB-UHFFFAOYSA-N

> <FORMULA>
C33H56O4

> <MOLECULAR_WEIGHT>
516.807

> <EXACT_MASS>
516.417860283

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
65.4544349837619

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2,5,5,8a-tetramethyl-4-oxo-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)methyl 6-oxooctadecanoate

> <JCHEM_LOGP>
9.431176881

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.370727249890756

> <JCHEM_PKA_STRONGEST_BASIC>
-4.9225391117359285

> <JCHEM_POLAR_SURFACE_AREA>
60.44

> <JCHEM_REFRACTIVITY>
153.4795

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl)methyl 6-oxooctadecanoate

> <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      16.004  20.020   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.338  20.790   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.672  20.020   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      20.005  20.790   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      21.339  20.020   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      22.673  20.790   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      24.006  20.020   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      25.340  20.790   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      26.674  20.020   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      28.007  20.790   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      29.341  20.020   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      30.675  20.790   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      32.008  20.020   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      32.008  18.480   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      33.342  20.790   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      34.676  20.020   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      36.009  20.790   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      37.343  20.020   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      38.677  20.790   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      38.677  22.330   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      40.010  20.020   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      41.344  20.790   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      42.678  20.020   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      44.011  20.790   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      44.011  22.330   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      45.345  20.020   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      45.345  18.480   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      46.679  17.710   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      44.011  17.710   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      44.011  16.170   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      45.528  16.437   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      44.538  14.723   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      42.678  15.400   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      41.344  16.170   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      41.344  17.710   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      42.678  18.480   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      41.344  19.250   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   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   36                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   36                                                  
CONECT   30   29   31   32   33                                             
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   30   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   23   29   37                                             
CONECT   37   36                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   76    0
END

View in JSmol

Synonyms

Value	Source
(2,5,5,8a-Tetramethyl-4-oxo-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)methyl 6-oxooctadecanoic acid	Generator

Chemical Formula

C₃₃H₅₆O₄

Average Mass

516.8070 Da

Monoisotopic Mass

516.41786 Da

IUPAC Name

(2,5,5,8a-tetramethyl-4-oxo-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)methyl 6-oxooctadecanoate

Traditional Name

(2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl)methyl 6-oxooctadecanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCC(=O)CCCCC(=O)OCC1C(C)=CC(=O)C2C(C)(C)CCCC12C

InChI Identifier

InChI=1S/C33H56O4/c1-6-7-8-9-10-11-12-13-14-15-19-27(34)20-16-17-21-30(36)37-25-28-26(2)24-29(35)31-32(3,4)22-18-23-33(28,31)5/h24,28,31H,6-23,25H2,1-5H3

InChI Key

WZLWEBPGRBLUIB-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
Lactarius uvidus	LOTUS Database	35616633

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Cyclohexenone
Fatty acid ester
Ketone
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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	9.43	ChemAxon
pKa (Strongest Acidic)	18.37	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	60.44 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	153.48 m³·mol⁻¹	ChemAxon
Polarizability	65.45 Å³	ChemAxon
Number of Rings	2	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

78444720

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139585196

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1h-naphthalen-1-yl)methyl 6-oxooctadecanoate (NP0224799)

MOL for NP0224799 ((2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1h-naphthalen-1-yl)methyl 6-oxooctadecanoate)

3D MOL for NP0224799 ((2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1h-naphthalen-1-yl)methyl 6-oxooctadecanoate)

3D SDF for NP0224799 ((2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1h-naphthalen-1-yl)methyl 6-oxooctadecanoate)

3D-SDF for NP0224799 ((2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1h-naphthalen-1-yl)methyl 6-oxooctadecanoate)

PDB for NP0224799 ((2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1h-naphthalen-1-yl)methyl 6-oxooctadecanoate)

3D PDB for NP0224799 ((2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1h-naphthalen-1-yl)methyl 6-oxooctadecanoate)

SMILES for NP0224799 ((2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1h-naphthalen-1-yl)methyl 6-oxooctadecanoate)

INCHI for NP0224799 ((2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1h-naphthalen-1-yl)methyl 6-oxooctadecanoate)

Structure for NP0224799 ((2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1h-naphthalen-1-yl)methyl 6-oxooctadecanoate)

3D Structure for NP0224799 ((2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1h-naphthalen-1-yl)methyl 6-oxooctadecanoate)