precursor

Showing entry for Gurjunene-alpha

Identification

PhytoHub ID
PHUB000124
Name
Gurjunene-alpha
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
204.357
Monoisotopic Mass
204.187800773
Chemical Formula
C15H24
IUPAC Name
(1aR,4R,4aR,7bS)-1,1,4,7-tetramethyl-1H,1aH,2H,3H,4H,4aH,5H,6H,7bH-cyclopropa[e]azulene
InChI Key
SPCXZDDGSGTVAW-XIDUGBJDSA-N
InChI Identifier
InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h9,11-12,14H,5-8H2,1-4H3/t9-,11-,12-,14-/m1/s1
SMILES
C[C@@H]1CC[C@@H]2[C@H](C3=C(C)CC[C@H]13)C2(C)C
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.23e-02 g/l
LogS (ALOGPS)
-4.22
LogP (ALOGPS)
4.45
Hydrogen Acceptors
0
Hydrogen Donors
0
Rotatable Bond Count
0
Polar Surface Area
0.0
Refractivity
65.5013
Polarizability
26.219109896104246
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
Not Available
pKa (strongest acidic)
Not Available
Number of Rings
3
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
Yes
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Terpenoids
Class
Sesquiterpenoids
Sub-class
Not Available

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Prenol lipids
Super-class
Lipids and lipid-like molecules
Sub-class
Sesquiterpenoids
Direct Parent Name
5,10-cycloaromadendrane sesquiterpenoids
Alternative Parent Names
["Branched unsaturated hydrocarbons", "Cyclic olefins", "Polycyclic hydrocarbons", "Unsaturated aliphatic hydrocarbons"]
External Descriptor Annotations
["carbotricyclic compound", "sesquiterpene"]
Substituent Names
["5,10-cycloaromadendrane sesquiterpenoid", "Aliphatic homopolycyclic compound", "Branched unsaturated hydrocarbon", "Cyclic olefin", "Hydrocarbon", "Olefin", "Polycyclic hydrocarbon", "Unsaturated aliphatic hydrocarbon", "Unsaturated hydrocarbon"]

Spectra from Online Resources

Record IDSourceDescriptionView
JP000330MassBankEI-B Spectrum - -, [M]+*View Spectra
JP002826MassBankEI-B Spectrum - -, [M]+*View Spectra
JP002836MassBankEI-B Spectrum - -, [M]+*View Spectra
JP002842MassBankEI-B Spectrum - -, [M]+*View Spectra
JP002848MassBankEI-B Spectrum - -, [M]+*View Spectra
JP002849MassBankEI-B Spectrum - -, [M]+*View Spectra
JP005159MassBankEI-B Spectrum - -, [M]+*View Spectra
JP005160MassBankEI-B Spectrum - -, [M]+*View Spectra
JP005249MassBankEI-B Spectrum - -, [M]+*View Spectra
JP005451MassBankEI-B Spectrum - -, [M]+*View Spectra
JP010687MassBankEI-B Spectrum - -, [M]+*View Spectra
JP010689MassBankEI-B Spectrum - -, [M]+*View Spectra
JP010691MassBankEI-B Spectrum - -, [M]+*View Spectra

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-03fr-1900000000-a9f60ba2e6d644daa0132017-07-27View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0290000000-345ad3b09da9e2a507622017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-3970000000-b3966925656c14a82f162017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-1170-8900000000-df99e2c36d98b0db95e22017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0090000000-1b060cde85b4f43a15312017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0190000000-07f1ef066e7c398c1e832017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-009i-2900000000-67a968fed51e1a89291d2017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-4290000000-9bfe83bd2ec7aa800c452021-10-21View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-7920000000-b84f94c3b0eeef9422772021-10-21View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-056r-9200000000-079173ace0ae9daa444b2021-10-21View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0090000000-7ccf03fa1149a1e9f55f2021-10-21View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0090000000-7ccf03fa1149a1e9f55f2021-10-21View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udi-0090000000-f72e0de45a6955aeac7c2021-10-21View Spectrum

Food Sources

NameGroup
CheeseMilk and milk products PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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