Np mrd loader

Showing NP-Card for 2,6,10-Trimethyl-2,6,10-dodecatriene (NP0058103)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2022-04-28 03:29:29 UTC
Updated at2022-04-28 03:29:29 UTC
NP-MRD IDNP0058103
Secondary Accession NumbersNone
Natural Product Identification
Common Name2,6,10-Trimethyl-2,6,10-dodecatriene
Description(6E,10E)-2,6,10-trimethyldodeca-2,6,10-triene belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. 2,6,10-Trimethyl-2,6,10-dodecatriene is found in Santalum spicatum. Thus, (6E,10E)-2,6,10-trimethyldodeca-2,6,10-triene is considered to be a hydrocarbon lipid molecule (6E,10E)-2,6,10-trimethyldodeca-2,6,10-triene is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0058103 (2,6,10-Trimethyl-2,6,10-dodecatriene)

FAR
  Mrv0541 02241213372D          

 15 14  0  0  0  0            999 V2000
    3.4869    1.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0744    1.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2494    1.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8369    0.5148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0119    0.5148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5994   -0.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2256   -0.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6381   -0.9141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4631   -0.9141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8756   -1.6286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7006   -1.6286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1131   -2.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1131   -0.9141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8369    1.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6381    0.5148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3 14  1  0  0  0  0
  4  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
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
Download

3D MOL for NP0058103 (2,6,10-Trimethyl-2,6,10-dodecatriene)

     RDKit          3D

 41 40  0  0  0  0  0  0  0  0999 V2000
   -6.0369    0.0813    1.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7577   -0.5542    0.7148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1069   -0.2325   -0.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6844    0.7595   -1.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8012   -0.8569   -0.7281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7051    0.1765   -0.8439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4246   -0.4532   -1.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6120   -0.3579   -0.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5128    0.3770    0.9390 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8463   -1.0583   -0.7209 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0014   -0.1617   -0.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4109    0.6609    0.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6166    0.4255    0.7487 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4654   -0.6453    0.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0866    1.2287    1.9065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1973    0.0823    2.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1845    1.0824    0.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8520   -0.5881    0.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3540   -1.2865    1.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2808    1.7769   -1.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7857    0.7473   -1.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3161    0.5601   -2.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8938   -1.3396   -1.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5514   -1.6668   -0.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6240    0.8672   -0.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0005    0.8096   -1.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3253   -1.0083   -2.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4770    0.1492    1.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3210    0.1199    1.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4862    1.4639    0.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0997   -1.8612    0.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6659   -1.6596   -1.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7710    0.5522   -1.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8912   -0.7546   -1.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8097    1.4872    0.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9367   -1.6351    0.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8309   -0.4283   -0.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3920   -0.7232    0.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6031    2.2237    1.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8048    0.7330    2.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1949    1.3219    1.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 13 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  4 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  9 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 12 35  1  0
 14 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 15 41  1  0
M  END
Download

3D SDF for NP0058103 (2,6,10-Trimethyl-2,6,10-dodecatriene)

FAR
  Mrv0541 02241213372D          

 15 14  0  0  0  0            999 V2000
    3.4869    1.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0744    1.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2494    1.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8369    0.5148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0119    0.5148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5994   -0.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2256   -0.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6381   -0.9141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4631   -0.9141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8756   -1.6286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7006   -1.6286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1131   -2.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1131   -0.9141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8369    1.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6381    0.5148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3 14  1  0  0  0  0
  4  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
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0058103

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H26/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9,12H,7-8,10-11H2,1-5H3/b14-6+,15-12+

> <INCHI_KEY>
JXBSHSBNOVLGHF-BUJBXKITSA-N

> <FORMULA>
C15H26

> <MOLECULAR_WEIGHT>
206.3669

> <EXACT_MASS>
206.203450832

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
27.81974409587776

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6E,10E)-2,6,10-trimethyldodeca-2,6,10-triene

> <ALOGPS_LOGP>
6.08

> <JCHEM_LOGP>
5.442868727666665

> <ALOGPS_LOGS>
-3.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
73.21

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
farnesyl

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for NP0058103 (2,6,10-Trimethyl-2,6,10-dodecatriene)

Download
PDB for NP0058103 (2,6,10-Trimethyl-2,6,10-dodecatriene)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: FAR                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       6.509   3.628   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.739   2.295   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.199   2.295   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.429   0.961   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.889   0.961   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.119  -0.373   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.421  -0.373   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.191  -1.706   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.731  -1.706   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.501  -3.040   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.041  -3.040   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.811  -4.374   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.811  -1.706   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.429   3.628   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.191   0.961   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   14                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   15                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    3                                                            
CONECT   15    7                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END

Download
3D PDB for NP0058103 (2,6,10-Trimethyl-2,6,10-dodecatriene)
Download
SMILES for NP0058103 (2,6,10-Trimethyl-2,6,10-dodecatriene)
C\C=C(/C)CC\C=C(/C)CCC=C(C)C
Download
INCHI for NP0058103 (2,6,10-Trimethyl-2,6,10-dodecatriene)
InChI=1S/C15H26/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9,12H,7-8,10-11H2,1-5H3/b14-6+,15-12+
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC15H26
Average Mass206.3669 Da
Monoisotopic Mass206.20345 Da
IUPAC Name(6E,10E)-2,6,10-trimethyldodeca-2,6,10-triene
Traditional Namefarnesyl
CAS Registry NumberNot Available
SMILES
C\C=C(/C)CC\C=C(/C)CCC=C(C)C
InChI Identifier
InChI=1S/C15H26/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9,12H,7-8,10-11H2,1-5H3/b14-6+,15-12+
InChI KeyJXBSHSBNOVLGHF-BUJBXKITSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Santalum spicatumPlant
Chemical Taxonomy
Description Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassSesquiterpenoids  
Direct ParentSesquiterpenoids  
Alternative Parents
Substituents
  • Farsesane sesquiterpenoid
    • 

  • Sesquiterpenoid
    • 

  • Branched unsaturated hydrocarbon
    • 

  • Alkatriene
    • 

  • Unsaturated aliphatic hydrocarbon
    • 

  • Unsaturated hydrocarbon
    • 

  • Olefin
    • 

  • Acyclic olefin
    • 

  • Hydrocarbon
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
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
logP6.08ALOGPS
logP5.44ChemAxon
logS-4ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity73.21 m³·mol⁻¹ChemAxon
Polarizability27.82 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
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 Compound444108  
PDB IDNot Available
ChEBI ID42362  
Good Scents IDNot Available
References
General ReferencesNot Available