NP-MRD: Showing NP-Card for (9z)-nonacos-9-ene (NP0319957)

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Record Information

Version

2.0

Created at

2022-09-11 21:15:44 UTC

Updated at

2022-09-11 21:15:44 UTC

NP-MRD ID

NP0319957

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(9z)-nonacos-9-ene

Description

9Z-nonacosene belongs to the class of organic compounds known as unsaturated aliphatic hydrocarbons. These are aliphatic Hydrocarbons that contains one or more unsaturated carbon atoms. These compounds contain one or more double or triple bonds. Thus, 9Z-nonacosene is considered to be a hydrocarbon. (9z)-nonacos-9-ene is found in Euphorbia antiquorum. Based on a literature review very few articles have been published on 9z-nonacosene.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112223152D          

 29 28  0  0  0  0            999 V2000
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M  END

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  Mrv1652309112223152D          

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M  END
> <DATABASE_ID>
NP0319957

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCCC\C=C/CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C29H58/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19H,3-16,18,20-29H2,1-2H3/b19-17-

> <INCHI_KEY>
LPRICKRYSNFONS-ZPHPHTNESA-N

> <FORMULA>
C29H58

> <MOLECULAR_WEIGHT>
406.783

> <EXACT_MASS>
406.453851868

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
59.55586045235141

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(9Z)-nonacos-9-ene

> <JCHEM_LOGP>
12.994295530999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
136.3478

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(9Z)-nonacos-9-ene

> <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       9.144  20.679   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.478  19.909   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.478  18.369   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.812  17.599   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.812  16.059   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.145  15.289   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.145  13.749   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.479  12.979   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.479  11.439   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.813  10.669   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.146  11.439   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.480  10.669   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      19.814  11.439   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      21.147  10.669   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      22.481  11.439   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      23.815  10.669   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      25.148  11.439   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      26.482  10.669   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      27.816  11.439   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      29.149  10.669   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      30.483  11.439   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      31.817  10.669   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      33.150  11.439   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      34.484  10.669   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      35.818  11.439   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      37.152  10.669   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      38.485  11.439   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      39.819  10.669   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      41.153  11.439   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                                                       
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                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   56    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₅₈

Average Mass

406.7830 Da

Monoisotopic Mass

406.45385 Da

IUPAC Name

(9Z)-nonacos-9-ene

Traditional Name

(9Z)-nonacos-9-ene

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCC\C=C/CCCCCCCC

InChI Identifier

InChI=1S/C29H58/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19H,3-16,18,20-29H2,1-2H3/b19-17-

InChI Key

LPRICKRYSNFONS-ZPHPHTNESA-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
Euphorbia antiquorum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as unsaturated aliphatic hydrocarbons. These are aliphatic Hydrocarbons that contains one or more unsaturated carbon atoms. These compounds contain one or more double or triple bonds.

Kingdom

Organic compounds

Super Class

Hydrocarbons

Class

Unsaturated hydrocarbons

Sub Class

Unsaturated aliphatic hydrocarbons

Direct Parent

Unsaturated aliphatic hydrocarbons

Alternative Parents

Alkenes

Substituents

Unsaturated aliphatic hydrocarbon
Olefin
Alkene
Acyclic olefin
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Hydrocarbons (LMFA11000111 )

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	12.99	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	25	ChemAxon
Refractivity	136.35 m³·mol⁻¹	ChemAxon
Polarizability	59.56 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

66738557

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14367299

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (9z)-nonacos-9-ene (NP0319957)

MOL for NP0319957 ((9z)-nonacos-9-ene)

3D MOL for NP0319957 ((9z)-nonacos-9-ene)

3D SDF for NP0319957 ((9z)-nonacos-9-ene)

3D-SDF for NP0319957 ((9z)-nonacos-9-ene)

PDB for NP0319957 ((9z)-nonacos-9-ene)

3D PDB for NP0319957 ((9z)-nonacos-9-ene)

SMILES for NP0319957 ((9z)-nonacos-9-ene)

INCHI for NP0319957 ((9z)-nonacos-9-ene)

Structure for NP0319957 ((9z)-nonacos-9-ene)

3D Structure for NP0319957 ((9z)-nonacos-9-ene)