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Showing NP-Card for (6z,9e,10r)-2,6,10,14-tetramethyl-9-[(3s)-3-methylpent-4-en-1-ylidene]pentadeca-2,6,13-triene (NP0220926)

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Record Information
Version2.0
Created at2022-09-05 22:22:19 UTC
Updated at2022-09-05 22:22:19 UTC
NP-MRD IDNP0220926
Secondary Accession NumbersNone
Natural Product Identification
Common Name(6z,9e,10r)-2,6,10,14-tetramethyl-9-[(3s)-3-methylpent-4-en-1-ylidene]pentadeca-2,6,13-triene
Description(6Z,9E,10R)-2,6,10,14-tetramethyl-9-[(3S)-3-methylpent-4-en-1-ylidene]pentadeca-2,6,13-triene belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units. (6z,9e,10r)-2,6,10,14-tetramethyl-9-[(3s)-3-methylpent-4-en-1-ylidene]pentadeca-2,6,13-triene is found in Pleurosigma intermedium. Based on a literature review very few articles have been published on (6Z,9E,10R)-2,6,10,14-tetramethyl-9-[(3S)-3-methylpent-4-en-1-ylidene]pentadeca-2,6,13-triene.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0220926 ((6z,9e,10r)-2,6,10,14-tetramethyl-9-[(3s)-3-methylpent-4-en-1-ylidene]pentadeca-2,6,13-triene)


  Mrv1652309062200222D          

 25 24  0  0  1  0            999 V2000
    4.2355   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2355    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0934    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    5.3625    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  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  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
 15 17  1  0  0  0  0
  7 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 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
 23 25  1  0  0  0  0
M  END
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3D MOL for NP0220926 ((6z,9e,10r)-2,6,10,14-tetramethyl-9-[(3s)-3-methylpent-4-en-1-ylidene]pentadeca-2,6,13-triene)

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3D SDF for NP0220926 ((6z,9e,10r)-2,6,10,14-tetramethyl-9-[(3s)-3-methylpent-4-en-1-ylidene]pentadeca-2,6,13-triene)

  Mrv1652309062200222D          

 25 24  0  0  1  0            999 V2000
    4.2355   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2355    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0934    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    5.3625    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  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  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
 15 17  1  0  0  0  0
  7 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 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
 23 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0220926

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H](C\C=C(/C\C=C(\C)CCC=C(C)C)[C@H](C)CCC=C(C)C)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C25H42/c1-9-22(6)16-18-25(24(8)15-11-13-21(4)5)19-17-23(7)14-10-12-20(2)3/h9,12-13,17-18,22,24H,1,10-11,14-16,19H2,2-8H3/b23-17-,25-18+/t22-,24-/m1/s1

> <INCHI_KEY>
VDOFLWFFQCRKTK-JHBVBHIGSA-N

> <FORMULA>
C25H42

> <MOLECULAR_WEIGHT>
342.611

> <EXACT_MASS>
342.328651352

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
45.13387732151088

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6Z,9E,10R)-2,6,10,14-tetramethyl-9-[(3S)-3-methylpent-4-en-1-ylidene]pentadeca-2,6,13-triene

> <JCHEM_LOGP>
8.706339204

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
119.95689999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(6Z,9E,10R)-2,6,10,14-tetramethyl-9-[(3S)-3-methylpent-4-en-1-ylidene]pentadeca-2,6,13-triene

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0220926 ((6z,9e,10r)-2,6,10,14-tetramethyl-9-[(3s)-3-methylpent-4-en-1-ylidene]pentadeca-2,6,13-triene)
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PDB for NP0220926 ((6z,9e,10r)-2,6,10,14-tetramethyl-9-[(3s)-3-methylpent-4-en-1-ylidene]pentadeca-2,6,13-triene)
HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0       7.906  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.240  -1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.240   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.906   0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.574   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.574   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.907   3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.241   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.241   0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.575  -0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.575  -1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.908   0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.242  -0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      18.576   0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      19.909  -0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      21.243   0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      19.909  -1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.907   4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.241   5.390   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.574   5.390   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.574   6.930   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.240   7.700   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.240   9.240   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.906  10.010   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.574  10.010   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   18                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18    7   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   48    0
END

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3D PDB for NP0220926 ((6z,9e,10r)-2,6,10,14-tetramethyl-9-[(3s)-3-methylpent-4-en-1-ylidene]pentadeca-2,6,13-triene)
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SMILES for NP0220926 ((6z,9e,10r)-2,6,10,14-tetramethyl-9-[(3s)-3-methylpent-4-en-1-ylidene]pentadeca-2,6,13-triene)
C[C@@H](C\C=C(/C\C=C(\C)CCC=C(C)C)[C@H](C)CCC=C(C)C)C=C
Download
INCHI for NP0220926 ((6z,9e,10r)-2,6,10,14-tetramethyl-9-[(3s)-3-methylpent-4-en-1-ylidene]pentadeca-2,6,13-triene)
InChI=1S/C25H42/c1-9-22(6)16-18-25(24(8)15-11-13-21(4)5)19-17-23(7)14-10-12-20(2)3/h9,12-13,17-18,22,24H,1,10-11,14-16,19H2,2-8H3/b23-17-,25-18+/t22-,24-/m1/s1
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SynonymsNot Available
Chemical FormulaC25H42
Average Mass342.6110 Da
Monoisotopic Mass342.32865 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
C[C@@H](C\C=C(/C\C=C(\C)CCC=C(C)C)[C@H](C)CCC=C(C)C)C=C
InChI Identifier
InChI=1S/C25H42/c1-9-22(6)16-18-25(24(8)15-11-13-21(4)5)19-17-23(7)14-10-12-20(2)3/h9,12-13,17-18,22,24H,1,10-11,14-16,19H2,2-8H3/b23-17-,25-18+/t22-,24-/m1/s1
InChI KeyVDOFLWFFQCRKTK-JHBVBHIGSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Pleurosigma intermediumLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassSesterterpenoids  
Direct ParentSesterterpenoids  
Alternative Parents
Substituents
  • Sesterterpenoid
    • 

  • Branched unsaturated hydrocarbon
    • 

  • Unsaturated aliphatic hydrocarbon
    • 

  • Unsaturated hydrocarbon
    • 

  • Olefin
    • 

  • Acyclic olefin
    • 

  • Hydrocarbon
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound162978169  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]