precursor

Showing entry for Elemene-gamma

Identification

PhytoHub ID
PHUB000117
Name
Elemene-gamma
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
204.357
Monoisotopic Mass
204.187800773
Chemical Formula
C15H24
IUPAC Name
(1S,2S)-1-ethenyl-1-methyl-2-(prop-1-en-2-yl)-4-(propan-2-ylidene)cyclohexane
InChI Key
BQSLMQNYHVFRDT-LSDHHAIUSA-N
InChI Identifier
InChI=1S/C15H24/c1-7-15(6)9-8-13(11(2)3)10-14(15)12(4)5/h7,14H,1,4,8-10H2,2-3,5-6H3/t14-,15+/m0/s1
SMILES
CC(C)=C1CC[C@@](C)(C=C)[C@@H](C1)C(C)=C
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
9.10e-03 g/l
LogS (ALOGPS)
-4.35
LogP (ALOGPS)
5.09
Hydrogen Acceptors
0
Hydrogen Donors
0
Rotatable Bond Count
2
Polar Surface Area
0.0
Refractivity
69.03209999999999
Polarizability
25.822250239104463
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
Not Available
pKa (strongest acidic)
Not Available
Number of Rings
1
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
Sesquiterpenoids
Alternative Parent Names
["Branched unsaturated hydrocarbons", "Cyclic olefins", "Unsaturated aliphatic hydrocarbons"]
External Descriptor Annotations
Not Available
Substituent Names
["Aliphatic homomonocyclic compound", "Branched unsaturated hydrocarbon", "Cyclic olefin", "Hydrocarbon", "Olefin", "Sesquiterpenoid", "Unsaturated aliphatic hydrocarbon", "Unsaturated hydrocarbon"]

Spectra from Online Resources

Record IDSourceDescriptionView
JP000330MassBankEI-B Spectrum - -, [M]+*View Spectra
JP002513MassBankEI-B Spectrum - -, [M]+*View Spectra
JP002826MassBankEI-B Spectrum - -, [M]+*View Spectra
JP002830MassBankEI-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, Positivesplash10-0019-4900000000-fb790115baaf4a3d16162017-07-27View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-1890000000-450e146224ccff06d6172016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-07br-3910000000-61daee527832bc1811302016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gb9-9300000000-84044dadf41caec7632f2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0090000000-6bfd709831d5599e9c1e2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0290000000-b951c20dccfd334852ad2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-1900000000-9c9cef0e084401e873e92016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-022i-0900000000-b8727734b8bc280cd8072021-10-21View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-053r-9710000000-8f184d721121df33f4dc2021-10-21View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-069u-9300000000-dc6712d7b870be6f2b3a2021-10-21View 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, Negativesplash10-0zg0-0940000000-75fae33c5b380ac995912021-10-21View 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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