NP-MRD: Showing NP-Card for (-)-duryne e (NP0254941)

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Record Information

Version

2.0

Created at

2022-09-07 19:15:49 UTC

Updated at

2022-09-07 19:15:49 UTC

NP-MRD ID

NP0254941

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-duryne e

Description

(-)-Duryne E belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. Based on a literature review very few articles have been published on (-)-duryne E.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072221152D          

 38 37  0  0  1  0            999 V2000
   10.6658   16.0579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513   15.6454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5224   15.6454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368   14.4079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224   13.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224   13.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079   12.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079   11.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  3  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652309072221152D          

 38 37  0  0  1  0            999 V2000
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    5.6645    6.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    5.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8092    3.2704    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8092    4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5237    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2381    2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  2  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  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  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
 21 22  1  0  0  0  0
 22 23  2  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
 26 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
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
 37 38  3  0  0  0  0
M  END
> <DATABASE_ID>
NP0254941

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@H](\C=C\CCCCCCCCC\C=C/CCCC\C=C/CCCCCCCCC\C=C\[C@@H](O)C#C)C#C

> <INCHI_IDENTIFIER>
InChI=1S/C36H58O2/c1-3-35(37)33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36(38)4-2/h1-2,9-12,31-38H,5-8,13-30H2/b11-9-,12-10-,33-31+,34-32+/t35-,36-/m0/s1

> <INCHI_KEY>
XAIZWFVGVMCODQ-IJQLRHIVSA-N

> <FORMULA>
C36H58O2

> <MOLECULAR_WEIGHT>
522.858

> <EXACT_MASS>
522.443681108

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
69.21413514533266

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4E,15Z,21Z,32E,34R)-hexatriaconta-4,15,21,32-tetraen-1,35-diyne-3,34-diol

> <JCHEM_LOGP>
11.256394474666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.556119296861116

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.954059305533157

> <JCHEM_PKA_STRONGEST_BASIC>
-3.124623939656372

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
171.55079999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4E,15Z,21Z,32E,34R)-hexatriaconta-4,15,21,32-tetraen-1,35-diyne-3,34-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      19.909  29.975   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.576  29.205   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.242  28.435   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      15.908  29.205   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      17.242  26.895   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.908  26.125   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.908  24.585   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.575  23.815   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.575  22.275   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.241  21.505   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.241  19.965   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.907  19.195   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.907  17.655   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.574  16.885   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.574  15.345   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.907  14.575   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.907  13.035   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.574  12.265   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.574  10.725   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.240   9.955   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.240   8.415   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.906   7.645   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.906   6.105   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.574   6.105   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.907   5.335   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.241   6.105   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.575   5.335   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      15.908   6.105   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      17.242   5.335   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      18.576   6.105   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      19.909   5.335   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      21.243   6.105   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      22.577   5.335   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      23.910   6.105   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      23.910   7.645   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      25.244   5.335   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      26.578   4.565   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    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                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   74    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₅₈O₂

Average Mass

522.8580 Da

Monoisotopic Mass

522.44368 Da

IUPAC Name

(3R,4E,15Z,21Z,32E,34R)-hexatriaconta-4,15,21,32-tetraen-1,35-diyne-3,34-diol

Traditional Name

(3R,4E,15Z,21Z,32E,34R)-hexatriaconta-4,15,21,32-tetraen-1,35-diyne-3,34-diol

CAS Registry Number

Not Available

SMILES

O[C@H](\C=C\CCCCCCCCC\C=C/CCCC\C=C/CCCCCCCCC\C=C\[C@@H](O)C#C)C#C

InChI Identifier

InChI=1S/C36H58O2/c1-3-35(37)33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36(38)4-2/h1-2,9-12,31-38H,5-8,13-30H2/b11-9-,12-10-,33-31+,34-32+/t35-,36-/m0/s1

InChI Key

XAIZWFVGVMCODQ-IJQLRHIVSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Fatty alcohols

Alternative Parents

Substituents

Fatty alcohol
Secondary alcohol
Acetylide
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

terminal acetylenic compound (CHEBI:67758 )
secondary alcohol (CHEBI:67758 )
diol (CHEBI:67758 )
enyne (CHEBI:67758 )

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	11.26	ChemAxon
pKa (Strongest Acidic)	13.95	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	27	ChemAxon
Refractivity	171.55 m³·mol⁻¹	ChemAxon
Polarizability	69.21 Å³	ChemAxon
Number of Rings	0	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

26630265

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53354924

PDB ID

Not Available

ChEBI ID

67758

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (-)-duryne e (NP0254941)

MOL for NP0254941 ((-)-duryne e)

3D MOL for NP0254941 ((-)-duryne e)

3D SDF for NP0254941 ((-)-duryne e)

3D-SDF for NP0254941 ((-)-duryne e)

PDB for NP0254941 ((-)-duryne e)

3D PDB for NP0254941 ((-)-duryne e)

SMILES for NP0254941 ((-)-duryne e)

INCHI for NP0254941 ((-)-duryne e)

Structure for NP0254941 ((-)-duryne e)

3D Structure for NP0254941 ((-)-duryne e)