NP-MRD: Showing NP-Card for {1a,2a,6,6-tetramethyl-7-oxo-hexahydronaphtho[2,3-b]oxiren-2-yl}methyl octadec-9-enoate (NP0257447)

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Record Information

Version

1.0

Created at

2022-09-07 22:34:41 UTC

Updated at

2022-09-07 22:34:42 UTC

NP-MRD ID

NP0257447

Secondary Accession Numbers

None

Natural Product Identification

Common Name

{1a,2a,6,6-tetramethyl-7-oxo-hexahydronaphtho[2,3-b]oxiren-2-yl}methyl octadec-9-enoate

Description

{1A,2a,6,6-tetramethyl-7-oxo-decahydronaphtho[2,3-b]oxiren-2-yl}methyl octadec-9-enoate belongs to the class of organic compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms. {1a,2a,6,6-tetramethyl-7-oxo-hexahydronaphtho[2,3-b]oxiren-2-yl}methyl octadec-9-enoate is found in Lactarius uvidus. Based on a literature review very few articles have been published on {1a,2a,6,6-tetramethyl-7-oxo-decahydronaphtho[2,3-b]oxiren-2-yl}methyl octadec-9-enoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082200342D          

 37 39  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309082200342D          

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   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5282   -6.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9979   -7.3752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7474   -7.8375    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
  9  8  1  4  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  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 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
 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
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 23 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 36  1  0  0  0  0
 22 36  1  0  0  0  0
 36 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0257447

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCC=CCCCCCCCC(=O)OCC1C2(C)OC2C(=O)C2C(C)(C)CCCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C33H56O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-27(34)36-25-26-32(4)24-21-23-31(2,3)29(32)28(35)30-33(26,5)37-30/h13-14,26,29-30H,6-12,15-25H2,1-5H3

> <INCHI_KEY>
WAHVMDHYFIGECH-UHFFFAOYSA-N

> <FORMULA>
C33H56O4

> <MOLECULAR_WEIGHT>
516.807

> <EXACT_MASS>
516.417860283

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
65.18657372457693

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{1a,2a,6,6-tetramethyl-7-oxo-decahydronaphtho[2,3-b]oxiren-2-yl}methyl octadec-9-enoate

> <JCHEM_LOGP>
9.545155628333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.187742621066786

> <JCHEM_PKA_STRONGEST_BASIC>
-4.282386659162115

> <JCHEM_POLAR_SURFACE_AREA>
55.900000000000006

> <JCHEM_REFRACTIVITY>
152.4624

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
{1a,2a,6,6-tetramethyl-7-oxo-hexahydronaphtho[2,3-b]oxiren-2-yl}methyl octadec-9-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0     -14.670 -17.710   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -13.337 -16.940   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -13.337 -15.400   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -12.003 -14.630   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -12.003 -13.090   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -10.669 -12.320   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -10.669 -10.780   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -9.336 -10.010   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.002 -10.780   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.668 -13.090   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.001 -13.090   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334 -13.090   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000 -12.320   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334 -13.090   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.667 -10.780   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       4.001 -13.090   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668 -13.090   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.002 -10.780   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.669 -10.780   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.186 -12.053   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.196 -13.767   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.336 -13.090   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.336 -14.630   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      10.669 -15.400   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       8.002 -15.400   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       6.668 -16.170   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       6.668 -14.630   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.128 -14.630   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                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   36                                                  
CONECT   23   22   24   25   31                                             
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30   31                                             
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   28   23   32                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34   36                                                       
CONECT   36   35   34   22   37                                             
CONECT   37   36                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   78    0
END

View in JSmol

Synonyms

Value	Source
{1a,2a,6,6-tetramethyl-7-oxo-decahydronaphtho[2,3-b]oxiren-2-yl}methyl octadec-9-enoic acid	Generator

Chemical Formula

C₃₃H₅₆O₄

Average Mass

516.8070 Da

Monoisotopic Mass

516.41786 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCCCCCCCC=CCCCCCCCC(=O)OCC1C2(C)OC2C(=O)C2C(C)(C)CCCC12C

InChI Identifier

InChI=1S/C33H56O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-27(34)36-25-26-32(4)24-21-23-31(2,3)29(32)28(35)30-33(26,5)37-30/h13-14,26,29-30H,6-12,15-25H2,1-5H3

InChI Key

WAHVMDHYFIGECH-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 oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Oxepanes

Sub Class

Not Available

Direct Parent

Oxepanes

Alternative Parents

Substituents

Fatty acid ester
Oxepane
Fatty acyl
Carboxylic acid ester
Ketone
Monocarboxylic acid or derivatives
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Oxacycle
Organic oxide
Organooxygen compound
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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

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

139586398

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for {1a,2a,6,6-tetramethyl-7-oxo-hexahydronaphtho[2,3-b]oxiren-2-yl}methyl octadec-9-enoate (NP0257447)

MOL for NP0257447 ({1a,2a,6,6-tetramethyl-7-oxo-hexahydronaphtho[2,3-b]oxiren-2-yl}methyl octadec-9-enoate)

3D MOL for NP0257447 ({1a,2a,6,6-tetramethyl-7-oxo-hexahydronaphtho[2,3-b]oxiren-2-yl}methyl octadec-9-enoate)

3D SDF for NP0257447 ({1a,2a,6,6-tetramethyl-7-oxo-hexahydronaphtho[2,3-b]oxiren-2-yl}methyl octadec-9-enoate)

3D-SDF for NP0257447 ({1a,2a,6,6-tetramethyl-7-oxo-hexahydronaphtho[2,3-b]oxiren-2-yl}methyl octadec-9-enoate)

PDB for NP0257447 ({1a,2a,6,6-tetramethyl-7-oxo-hexahydronaphtho[2,3-b]oxiren-2-yl}methyl octadec-9-enoate)

3D PDB for NP0257447 ({1a,2a,6,6-tetramethyl-7-oxo-hexahydronaphtho[2,3-b]oxiren-2-yl}methyl octadec-9-enoate)

SMILES for NP0257447 ({1a,2a,6,6-tetramethyl-7-oxo-hexahydronaphtho[2,3-b]oxiren-2-yl}methyl octadec-9-enoate)

INCHI for NP0257447 ({1a,2a,6,6-tetramethyl-7-oxo-hexahydronaphtho[2,3-b]oxiren-2-yl}methyl octadec-9-enoate)

Structure for NP0257447 ({1a,2a,6,6-tetramethyl-7-oxo-hexahydronaphtho[2,3-b]oxiren-2-yl}methyl octadec-9-enoate)

3D Structure for NP0257447 ({1a,2a,6,6-tetramethyl-7-oxo-hexahydronaphtho[2,3-b]oxiren-2-yl}methyl octadec-9-enoate)