NP-MRD: Showing NP-Card for (15e,22e)-heptatriaconta-1,15,22-triene (NP0329311)

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Record Information

Version

2.0

Created at

2022-09-12 13:35:23 UTC

Updated at

2022-09-12 13:35:23 UTC

NP-MRD ID

NP0329311

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(15e,22e)-heptatriaconta-1,15,22-triene

Description

(15E,22e)-1,15,22-heptatriacontatriene belongs to the class of organic compounds known as alkatrienes. These are acyclic hydrocarbons that contain exactly three carbon-to-carbon double bonds. (15e,22e)-heptatriaconta-1,15,22-triene is found in Emiliania huxleyi. (15e,22e)-heptatriaconta-1,15,22-triene was first documented in 1998 (PMID: 9655378). Based on a literature review very few articles have been published on (15e,22e)-1,15,22-heptatriacontatriene.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122215352D          

 37 36  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309122215352D          

 37 36  0  0  0  0            999 V2000
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   -5.4355    5.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7210    5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0065    5.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2921    5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5776    5.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8631    5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1487    5.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4342    5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2803    5.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948    5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7092    5.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4237    5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1382    5.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8526    5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5671    5.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5671    6.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2816    7.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9961    6.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9961    5.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7105    5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7105    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2829    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9974    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7118    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  1  0  0  0  0
 15 16  2  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  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  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0329311

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCC\C=C\CCCCC\C=C\CCCCCCCCCCCCC=C

> <INCHI_IDENTIFIER>
InChI=1S/C37H70/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3,29-32H,1,4-28,33-37H2,2H3/b31-29+,32-30+

> <INCHI_KEY>
NSGJEPANDCTBPD-JWTBXLROSA-N

> <FORMULA>
C37H70

> <MOLECULAR_WEIGHT>
514.967

> <EXACT_MASS>
514.547752254

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
107

> <JCHEM_AVERAGE_POLARIZABILITY>
74.90671932428577

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(15E,22E)-heptatriaconta-1,15,22-triene

> <JCHEM_LOGP>
15.884935208

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
174.31650000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
32

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(15E,22E)-heptatriaconta-1,15,22-triene

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0     -12.814  11.082   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -11.480  10.312   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.146  11.082   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.813  10.312   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.479  11.082   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.145  10.312   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.812  11.082   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.478  10.312   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.144  11.082   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.810  10.312   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.523  11.082   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.857  10.312   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.191  11.082   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.524  10.312   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.858  11.082   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.192  10.312   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.525  11.082   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.525  12.622   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.859  13.392   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.193  12.622   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.193  11.082   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.526  10.312   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.526   8.772   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.860   8.002   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      15.194   8.772   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      16.527   8.002   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      17.861   8.772   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      19.195   8.002   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      20.528   8.772   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      21.862   8.002   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      23.196   8.772   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      24.529   8.002   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      25.863   8.772   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      27.197   8.002   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      28.530   8.772   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      29.864   8.002   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      31.198   8.772   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   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   72    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₇₀

Average Mass

514.9670 Da

Monoisotopic Mass

514.54775 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCC\C=C\CCCCC\C=C\CCCCCCCCCCCCC=C

InChI Identifier

InChI=1S/C37H70/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3,29-32H,1,4-28,33-37H2,2H3/b31-29+,32-30+

InChI Key

NSGJEPANDCTBPD-JWTBXLROSA-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
Emiliania huxleyi	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkatrienes. These are acyclic hydrocarbons that contain exactly three carbon-to-carbon double bonds.

Kingdom

Organic compounds

Super Class

Hydrocarbons

Class

Unsaturated hydrocarbons

Sub Class

Olefins

Direct Parent

Alkatrienes

Alternative Parents

Unsaturated aliphatic hydrocarbons

Substituents

Alkatriene
Unsaturated aliphatic hydrocarbon
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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

67168974

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

129725864

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Rieley G, Teece MA, Peakman TM, Raven AM, Greene KJ, Clarke TP, Murray M, Leftley JW, Campbell C, Harris RP, Parkes RJ, Maxwell JR: Long-chain alkenes of the haptophytes Isochrysis galbana and Emiliania huxleyi. Lipids. 1998 Jun;33(6):617-25. doi: 10.1007/s11745-998-0248-0. [PubMed:9655378 ]
LOTUS database [Link]

Showing NP-Card for (15e,22e)-heptatriaconta-1,15,22-triene (NP0329311)

MOL for NP0329311 ((15e,22e)-heptatriaconta-1,15,22-triene)

3D MOL for NP0329311 ((15e,22e)-heptatriaconta-1,15,22-triene)

3D SDF for NP0329311 ((15e,22e)-heptatriaconta-1,15,22-triene)

3D-SDF for NP0329311 ((15e,22e)-heptatriaconta-1,15,22-triene)

PDB for NP0329311 ((15e,22e)-heptatriaconta-1,15,22-triene)

3D PDB for NP0329311 ((15e,22e)-heptatriaconta-1,15,22-triene)

SMILES for NP0329311 ((15e,22e)-heptatriaconta-1,15,22-triene)

INCHI for NP0329311 ((15e,22e)-heptatriaconta-1,15,22-triene)

Structure for NP0329311 ((15e,22e)-heptatriaconta-1,15,22-triene)

3D Structure for NP0329311 ((15e,22e)-heptatriaconta-1,15,22-triene)