NP-MRD: Showing NP-Card for (12e,14e)-tritriaconta-12,14-diene (NP0311851)

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Record Information

Version

2.0

Created at

2022-09-11 08:07:51 UTC

Updated at

2022-09-11 08:07:51 UTC

NP-MRD ID

NP0311851

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(12e,14e)-tritriaconta-12,14-diene

Description

(12e,14e)-tritriaconta-12,14-diene is found in Eragrostis curvula.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112210072D          

 33 32  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309112210072D          

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   15.6158    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3302    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0447    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7592    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4737    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1881    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9026    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6171    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0460    6.1283    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  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  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  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  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  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
M  END
> <DATABASE_ID>
NP0311851

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCC\C=C\C=C\CCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C33H64/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h23,25,27,29H,3-22,24,26,28,30-33H2,1-2H3/b25-23+,29-27+

> <INCHI_KEY>
PBPZSKGVMQAVAL-WDTCPIHWSA-N

> <FORMULA>
C33H64

> <MOLECULAR_WEIGHT>
460.875

> <EXACT_MASS>
460.500802061

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
68.25330514326949

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(12E,14E)-tritriaconta-12,14-diene

> <JCHEM_LOGP>
14.410648534333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
155.8684

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(12E,14E)-tritriaconta-12,14-diene

> <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       7.811  27.609   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.144  26.839   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.144  25.299   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.478  24.529   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.478  22.989   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.812  22.219   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.812  20.679   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.145  19.909   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.145  18.369   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.479  17.599   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.479  16.059   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.813  15.289   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      15.813  13.749   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      17.146  12.979   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      17.146  11.439   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      18.480  10.669   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      19.814  11.439   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      21.147  10.669   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      22.481  11.439   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      23.815  10.669   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      25.148  11.439   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      26.482  10.669   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      27.816  11.439   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      29.149  10.669   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      30.483  11.439   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      31.817  10.669   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      33.150  11.439   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      34.484  10.669   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      35.818  11.439   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      37.152  10.669   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      38.485  11.439   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      39.819  10.669   0.000  0.00  0.00           C+0
HETATM   33  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   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   64    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₆₄

Average Mass

460.8750 Da

Monoisotopic Mass

460.50080 Da

IUPAC Name

(12E,14E)-tritriaconta-12,14-diene

Traditional Name

(12E,14E)-tritriaconta-12,14-diene

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCC\C=C\C=C\CCCCCCCCCCC

InChI Identifier

InChI=1S/C33H64/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h23,25,27,29H,3-22,24,26,28,30-33H2,1-2H3/b25-23+,29-27+

InChI Key

PBPZSKGVMQAVAL-WDTCPIHWSA-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
Eragrostis curvula	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

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	14.41	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	28	ChemAxon
Refractivity	155.87 m³·mol⁻¹	ChemAxon
Polarizability	68.25 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

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (12e,14e)-tritriaconta-12,14-diene (NP0311851)

MOL for NP0311851 ((12e,14e)-tritriaconta-12,14-diene)

3D MOL for NP0311851 ((12e,14e)-tritriaconta-12,14-diene)

3D SDF for NP0311851 ((12e,14e)-tritriaconta-12,14-diene)

3D-SDF for NP0311851 ((12e,14e)-tritriaconta-12,14-diene)

PDB for NP0311851 ((12e,14e)-tritriaconta-12,14-diene)

3D PDB for NP0311851 ((12e,14e)-tritriaconta-12,14-diene)

SMILES for NP0311851 ((12e,14e)-tritriaconta-12,14-diene)

INCHI for NP0311851 ((12e,14e)-tritriaconta-12,14-diene)

Structure for NP0311851 ((12e,14e)-tritriaconta-12,14-diene)

3D Structure for NP0311851 ((12e,14e)-tritriaconta-12,14-diene)