NP-MRD: Showing NP-Card for {1a,2a,6,6-tetramethyl-7-oxo-hexahydronaphtho[2,3-b]oxiren-2-yl}methyl 6-oxononadecanoate (NP0316955)

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Record Information

Version

1.0

Created at

2022-09-11 16:29:59 UTC

Updated at

2022-09-11 16:29:59 UTC

NP-MRD ID

NP0316955

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

{1A,2a,6,6-tetramethyl-7-oxo-decahydronaphtho[2,3-b]oxiren-2-yl}methyl 6-oxononadecanoate 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 6-oxononadecanoate is found in Lactarius uvidus. It was first documented in 2002 (PMID: 31593387). Based on a literature review a significant number of articles have been published on {1a,2a,6,6-tetramethyl-7-oxo-decahydronaphtho[2,3-b]oxiren-2-yl}methyl 6-oxononadecanoate (PMID: 27253005) (PMID: 27583328) (PMID: 36127157) (PMID: 36127156).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112218302D          

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M  END

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M  END


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   -2.8579  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -14.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -13.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1006  -12.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5703  -13.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -14.4375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -14.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3197  -14.0250    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  1  0  0  0  0
 14 15  2  0  0  0  0
 14 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  1  0  0  0  0
 20 21  2  0  0  0  0
 20 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
 25 26  1  0  0  0  0
 25 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
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 25 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 36 38  1  0  0  0  0
 24 38  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0316955

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C34H58O5/c1-6-7-8-9-10-11-12-13-14-15-16-20-26(35)21-17-18-22-28(36)38-25-27-33(4)24-19-23-32(2,3)30(33)29(37)31-34(27,5)39-31/h27,30-31H,6-25H2,1-5H3

> <INCHI_KEY>
PMJARFDKONVPPF-UHFFFAOYSA-N

> <FORMULA>
C34H58O5

> <MOLECULAR_WEIGHT>
546.833

> <EXACT_MASS>
546.428424968

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
68.08628510069039

> <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 6-oxononadecanoate

> <JCHEM_LOGP>
9.172428224666668

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.1877426110667

> <JCHEM_PKA_STRONGEST_BASIC>
-4.282012554779824

> <JCHEM_POLAR_SURFACE_AREA>
72.97

> <JCHEM_REFRACTIVITY>
156.58820000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0     -14.670 -23.870   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -13.337 -24.640   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -12.003 -23.870   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.669 -24.640   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.336 -23.870   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.002 -24.640   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.668 -23.870   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.335 -24.640   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.001 -23.870   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667 -24.640   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334 -23.870   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000 -24.640   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334 -23.870   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667 -24.640   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.667 -26.180   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.001 -23.870   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335 -24.640   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668 -23.870   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002 -24.640   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.336 -23.870   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       9.336 -22.330   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      10.669 -24.640   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      12.003 -23.870   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.337 -24.640   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.670 -23.870   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.337 -23.100   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      14.670 -22.330   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      16.004 -21.560   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      17.338 -22.330   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      17.338 -23.870   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      18.854 -23.603   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      17.865 -25.317   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      16.004 -24.640   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      16.004 -26.180   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      17.338 -26.950   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      14.670 -26.950   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      13.337 -27.720   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      13.337 -26.180   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.797 -26.180   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   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   38                                                  
CONECT   25   24   26   27   33                                             
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32   33                                             
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   30   25   34                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36   38                                                       
CONECT   38   37   36   24   39                                             
CONECT   39   38                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   82    0
END

View in JSmol

Synonyms

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

Chemical Formula

C₃₄H₅₈O₅

Average Mass

546.8330 Da

Monoisotopic Mass

546.42842 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCC(=O)CCCCC(=O)OCC1C2(C)OC2C(=O)C2C(C)(C)CCCC12C

InChI Identifier

InChI=1S/C34H58O5/c1-6-7-8-9-10-11-12-13-14-15-16-20-26(35)21-17-18-22-28(36)38-25-27-33(4)24-19-23-32(2,3)30(33)29(37)31-34(27,5)39-31/h27,30-31H,6-25H2,1-5H3

InChI Key

PMJARFDKONVPPF-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

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

163065226

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Authors unspecified: Childhood Vascular Tumors Treatment (PDQ(R)): Patient Version. 2002. [PubMed:27253005 ]
Authors unspecified: Childhood Esophageal Cancer Treatment (PDQ(R)): Health Professional Version. 2002. [PubMed:31593387 ]
Authors unspecified: Financial Toxicity and Cancer Treatment (PDQ(R)): Health Professional Version. 2002. [PubMed:27583328 ]
Gadot R, Najera R, Hirani S, Anand A, Storch E, Goodman WK, Shofty B, Sheth SA: Efficacy of deep brain stimulation for treatment-resistant obsessive-compulsive disorder: systematic review and meta-analysis. J Neurol Neurosurg Psychiatry. 2022 Sep 20. pii: jnnp-2021-328738. doi: 10.1136/jnnp-2021-328738. [PubMed:36127157 ]
Koggel LM, Lantinga MA, Buchner FL, Drenth JPH, Frankema JS, Heeregrave EJ, Heringa M, Numans ME, Siersema PD: Predictors for inappropriate proton pump inhibitor use: observational study in primary care. Br J Gen Pract. 2022 Jun 24. pii: BJGP.2022.0178. doi: 10.3399/BJGP.2022.0178. [PubMed:36127156 ]
LOTUS database [Link]

Showing NP-Card for {1a,2a,6,6-tetramethyl-7-oxo-hexahydronaphtho[2,3-b]oxiren-2-yl}methyl 6-oxononadecanoate (NP0316955)

MOL for NP0316955 ({1a,2a,6,6-tetramethyl-7-oxo-hexahydronaphtho[2,3-b]oxiren-2-yl}methyl 6-oxononadecanoate)

3D MOL for NP0316955 ({1a,2a,6,6-tetramethyl-7-oxo-hexahydronaphtho[2,3-b]oxiren-2-yl}methyl 6-oxononadecanoate)

3D SDF for NP0316955 ({1a,2a,6,6-tetramethyl-7-oxo-hexahydronaphtho[2,3-b]oxiren-2-yl}methyl 6-oxononadecanoate)

3D-SDF for NP0316955 ({1a,2a,6,6-tetramethyl-7-oxo-hexahydronaphtho[2,3-b]oxiren-2-yl}methyl 6-oxononadecanoate)

PDB for NP0316955 ({1a,2a,6,6-tetramethyl-7-oxo-hexahydronaphtho[2,3-b]oxiren-2-yl}methyl 6-oxononadecanoate)

3D PDB for NP0316955 ({1a,2a,6,6-tetramethyl-7-oxo-hexahydronaphtho[2,3-b]oxiren-2-yl}methyl 6-oxononadecanoate)

SMILES for NP0316955 ({1a,2a,6,6-tetramethyl-7-oxo-hexahydronaphtho[2,3-b]oxiren-2-yl}methyl 6-oxononadecanoate)

INCHI for NP0316955 ({1a,2a,6,6-tetramethyl-7-oxo-hexahydronaphtho[2,3-b]oxiren-2-yl}methyl 6-oxononadecanoate)

Structure for NP0316955 ({1a,2a,6,6-tetramethyl-7-oxo-hexahydronaphtho[2,3-b]oxiren-2-yl}methyl 6-oxononadecanoate)

3D Structure for NP0316955 ({1a,2a,6,6-tetramethyl-7-oxo-hexahydronaphtho[2,3-b]oxiren-2-yl}methyl 6-oxononadecanoate)