NP-MRD: Showing NP-Card for (3Z,6E)-14-Methyl-alpha-farnesene (NP0351196)

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Record Information

Version

2.0

Created at

2025-06-28 11:45:12 UTC

Updated at

2025-08-29 03:35:12 UTC

NP-MRD ID

NP0351196

Natural Product DOI

https://doi.org/10.57994/4186

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3Z,6E)-14-Methyl-alpha-farnesene

Description

(3Z,6E)-14-Methyl-alpha-farnesene belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review very few articles have been published on (3Z,6E)-14-Methyl-alpha-farnesene.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01022304552D          

 16 15  0  0  0  0            999 V2000
    5.7750   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    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
  2  4  2  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
  7 10  2  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
 13 16  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0351196

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC\C(CCC=C(C)C)=C/C\C=C(\C)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C16H26/c1-6-15(5)11-9-13-16(7-2)12-8-10-14(3)4/h6,10-11,13H,1,7-9,12H2,2-5H3/b15-11-,16-13+

> <INCHI_KEY>
LPHPRLLVGKQFEL-GYPBQELOSA-N

> <FORMULA>
C16H26

> <MOLECULAR_WEIGHT>
218.384

> <EXACT_MASS>
218.203450837

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
28.23674544371707

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3Z,6E)-7-ethyl-3,11-dimethyldodeca-1,3,6,10-tetraene

> <JCHEM_LOGP>
5.583449406333332

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
77.8551

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3Z,6E)-7-ethyl-3,11-dimethyldodeca-1,3,6,10-tetraene

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 02-JAN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-JAN-23         0                                  
HETATM    1  C   UNK     0      10.780  -5.335   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.240  -5.335   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.470  -6.668   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.470  -4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.930  -4.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.160  -2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.620  -2.667   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.850  -4.001   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.310  -4.001   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000  -2.667   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    7   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   13                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   30    0
END

View in JSmol

Synonyms

Value	Source
(3Z,6E)-14-Methyl-a-farnesene	Generator
(3Z,6E)-14-Methyl-α-farnesene	Generator

Chemical Formula

C₁₆H₂₆

Average Mass

218.3840 Da

Monoisotopic Mass

218.20345 Da

IUPAC Name

(3Z,6E)-7-ethyl-3,11-dimethyldodeca-1,3,6,10-tetraene

Traditional Name

(3Z,6E)-7-ethyl-3,11-dimethyldodeca-1,3,6,10-tetraene

CAS Registry Number

Not Available

SMILES

CC\C(CCC=C(C)C)=C/C\C=C(\C)C=C

InChI Identifier

InChI=1S/C16H26/c1-6-15(5)11-9-13-16(7-2)12-8-10-14(3)4/h6,10-11,13H,1,7-9,12H2,2-5H3/b15-11-,16-13+

InChI Key

LPHPRLLVGKQFEL-GYPBQELOSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)	[email protected]	Max Planck Institute for Chemical Ecology	Ryan M. Alam	2025-06-28	View Spectrum
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)	[email protected]	Max Planck Institute for Chemical Ecology	Ryan M. Alam	2025-06-28	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)	[email protected]	Max Planck Institute for Chemical Ecology	Ryan M. Alam	2025-06-28	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)	[email protected]	Max Planck Institute for Chemical Ecology	Ryan M. Alam	2025-06-28	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, CDCl3, experimental)	[email protected]	Max Planck Institute for Chemical Ecology	Ryan M. Alam	2025-06-28	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl3, experimental)	[email protected]	Max Planck Institute for Chemical Ecology	Ryan M. Alam	2025-06-28	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Ooceraea biroi		Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Farsesane sesquiterpenoid
Sesquiterpenoid
Alkatetraene
Branched unsaturated hydrocarbon
Unsaturated aliphatic hydrocarbon
Unsaturated hydrocarbon
Olefin
Acyclic olefin
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
logP	5.58	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	77.86 m³·mol⁻¹	ChemAxon
Polarizability	28.24 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14753113

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for (3Z,6E)-14-Methyl-alpha-farnesene (NP0351196)

MOL for NP0351196 ((3Z,6E)-14-Methyl-alpha-farnesene)

3D MOL for NP0351196 ((3Z,6E)-14-Methyl-alpha-farnesene)

3D SDF for NP0351196 ((3Z,6E)-14-Methyl-alpha-farnesene)

3D-SDF for NP0351196 ((3Z,6E)-14-Methyl-alpha-farnesene)

PDB for NP0351196 ((3Z,6E)-14-Methyl-alpha-farnesene)

3D PDB for NP0351196 ((3Z,6E)-14-Methyl-alpha-farnesene)

SMILES for NP0351196 ((3Z,6E)-14-Methyl-alpha-farnesene)

INCHI for NP0351196 ((3Z,6E)-14-Methyl-alpha-farnesene)

Structure for NP0351196 ((3Z,6E)-14-Methyl-alpha-farnesene)

3D Structure for NP0351196 ((3Z,6E)-14-Methyl-alpha-farnesene)