NP-MRD: Showing NP-Card for (-)-duryne f (NP0154642)

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Record Information

Version

2.0

Created at

2022-09-02 11:35:21 UTC

Updated at

2022-09-02 11:35:21 UTC

NP-MRD ID

NP0154642

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-duryne f

Description

(-)-Duryne F 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 F.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022213352D          

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M  END

     RDKit          3D

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M  END


  Mrv1652309022213352D          

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  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  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  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  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
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33 34  3  0  0  0  0
M  END
> <DATABASE_ID>
NP0154642

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C32H52O2/c1-3-5-28-32(34)30-27-25-23-21-19-17-15-13-11-9-7-6-8-10-12-14-16-18-20-22-24-26-29-31(33)4-2/h1-2,5-7,26,28-29,31-34H,8-25,27,30H2/b7-6-,28-5-,29-26+/t31-,32+/m0/s1

> <INCHI_KEY>
VIAGOLXCGUWNRZ-INHMWYDMSA-N

> <FORMULA>
C32H52O2

> <MOLECULAR_WEIGHT>
468.766

> <EXACT_MASS>
468.396730914

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
62.21456040714052

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4E,15Z,28S,29Z)-dotriaconta-4,15,29-trien-1,31-diyne-3,28-diol

> <ALOGPS_LOGP>
8.53

> <JCHEM_LOGP>
9.684134011333335

> <ALOGPS_LOGS>
-5.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.473188610778056

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.255089301197135

> <JCHEM_PKA_STRONGEST_BASIC>
-1.717027301645678

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
152.18419999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.84e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4E,15Z,28S,29Z)-dotriaconta-4,15,29-trien-1,31-diyne-3,28-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0       1.728  15.028   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.564  14.019   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.600  13.011   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.309  11.499   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.146  10.995   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.437   9.483   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.310  12.003   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.765  11.499   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.929  12.507   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.384  12.003   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.549  13.011   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.004  12.507   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.168  13.515   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.623  13.011   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.787  14.019   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.242  13.515   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.533  12.003   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.369  10.995   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.660   9.483   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      15.115   8.979   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.280   9.987   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      17.735   9.483   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      18.899  10.491   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      20.354   9.987   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      21.518  10.995   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      22.973  10.491   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      24.137  11.499   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      25.593  10.995   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      26.757  12.003   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      28.212  11.499   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      29.376  12.507   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      29.085  14.019   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      30.831  12.003   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      32.286  11.499   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    7                                                  
CONECT    6    5                                                            
CONECT    7    5    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   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   66    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₅₂O₂

Average Mass

468.7660 Da

Monoisotopic Mass

468.39673 Da

IUPAC Name

(3R,4E,15Z,28S,29Z)-dotriaconta-4,15,29-trien-1,31-diyne-3,28-diol

Traditional Name

(3R,4E,15Z,28S,29Z)-dotriaconta-4,15,29-trien-1,31-diyne-3,28-diol

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C32H52O2/c1-3-5-28-32(34)30-27-25-23-21-19-17-15-13-11-9-7-6-8-10-12-14-16-18-20-22-24-26-29-31(33)4-2/h1-2,5-7,26,28-29,31-34H,8-25,27,30H2/b7-6-,28-5-,29-26+/t31-,32+/m0/s1

InChI Key

VIAGOLXCGUWNRZ-INHMWYDMSA-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:67759 )
secondary alcohol (CHEBI:67759 )
diol (CHEBI:67759 )
enyne (CHEBI:67759 )

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	8.53	ALOGPS
logP	9.68	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	14.26	ChemAxon
pKa (Strongest Basic)	-1.7	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	24	ChemAxon
Refractivity	152.18 m³·mol⁻¹	ChemAxon
Polarizability	62.21 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

26630266

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53355024

PDB ID

Not Available

ChEBI ID

67759

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (-)-duryne f (NP0154642)

MOL for NP0154642 ((-)-duryne f)

3D MOL for NP0154642 ((-)-duryne f)

3D SDF for NP0154642 ((-)-duryne f)

3D-SDF for NP0154642 ((-)-duryne f)

PDB for NP0154642 ((-)-duryne f)

3D PDB for NP0154642 ((-)-duryne f)

SMILES for NP0154642 ((-)-duryne f)

INCHI for NP0154642 ((-)-duryne f)

Structure for NP0154642 ((-)-duryne f)

3D Structure for NP0154642 ((-)-duryne f)