precursor

Showing entry for Theaspirane

Identification

PhytoHub ID
PHUB000150
Name
Theaspirane
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
194.318
Monoisotopic Mass
194.167065328
Chemical Formula
C13H22O
IUPAC Name
(2R,5R)-2,6,10,10-tetramethyl-1-oxaspiro[4.5]dec-6-ene
InChI Key
GYUZHTWCNKINPY-YPMHNXCESA-N
InChI Identifier
InChI=1S/C13H22O/c1-10-6-5-8-12(3,4)13(10)9-7-11(2)14-13/h6,11H,5,7-9H2,1-4H3/t11-,13+/m1/s1
SMILES
C[C@@H]1CC[C@]2(O1)C(C)=CCCC2(C)C
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
3.19e-02 g/l
LogS (ALOGPS)
-3.79
LogP (ALOGPS)
4.29
Hydrogen Acceptors
1
Hydrogen Donors
0
Rotatable Bond Count
0
Polar Surface Area
9.23
Refractivity
59.9904
Polarizability
23.441588155076644
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.219229363935523
pKa (strongest acidic)
Not Available
Number of Rings
2
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
Oxolanes
Super-class
Organoheterocyclic compounds
Sub-class
Not Available
Direct Parent Name
Oxolanes
Alternative Parent Names
["Dialkyl ethers", "Hydrocarbon derivatives", "Oxacyclic compounds"]
External Descriptor Annotations
Not Available
Substituent Names
["Aliphatic heteropolycyclic compound", "Dialkyl ether", "Ether", "Hydrocarbon derivative", "Organic oxygen compound", "Organooxygen compound", "Oxacycle", "Oxolane"]

Spectra from Online Resources

Record IDSourceDescriptionView
JP003711MassBankEI-B Spectrum - -, [M]+*View Spectra
JP006353MassBankEI-B Spectrum - -, [M]+*View Spectra

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-1900000000-51e382d753abc3960ba42017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000b-5900000000-760acb81cc639794979d2017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ldl-9200000000-a2089cbe51cc1d7f302d2017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-e84c80ad2252bba167922017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0900000000-6ada400727fc5c863b4b2017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0pbi-3900000000-397f259370d23911c81c2017-06-28View Spectrum

Food Sources

NameGroup
GrapeFruit, Berries 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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