precursor

Showing entry for Calamenene

Identification

PhytoHub ID
PHUB000109
Name
Calamenene
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
202.341
Monoisotopic Mass
202.172150708
Chemical Formula
C15H22
IUPAC Name
(1S,4S)-1,6-dimethyl-4-(propan-2-yl)-1,2,3,4-tetrahydronaphthalene
InChI Key
PGTJIOWQJWHTJJ-STQMWFEESA-N
InChI Identifier
InChI=1S/C15H22/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5,7,9-10,12-13H,6,8H2,1-4H3/t12-,13-/m0/s1
SMILES
CC(C)[C@@H]1CC[C@H](C)C2=CC=C(C)C=C12
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.57e-04 g/l
LogS (ALOGPS)
-6.11
LogP (ALOGPS)
5.60
Hydrogen Acceptors
0
Hydrogen Donors
0
Rotatable Bond Count
1
Polar Surface Area
0.0
Refractivity
66.8282
Polarizability
25.711971584940784
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
Not Available
pKa (strongest acidic)
Not Available
Number of Rings
2
Rule of Five
No
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
["Aromatic hydrocarbons", "Polycyclic hydrocarbons", "Tetralins", "Unsaturated hydrocarbons"]
External Descriptor Annotations
Not Available
Substituent Names
["Aromatic homopolycyclic compound", "Aromatic hydrocarbon", "Benzenoid", "Cadinane sesquiterpenoid", "Hydrocarbon", "Polycyclic hydrocarbon", "Sesquiterpenoid", "Tetralin", "Unsaturated hydrocarbon"]

Spectra from Online Resources

Record IDSourceDescriptionView
JP010688MassBankEI-B Spectrum - -, [M]+*View Spectra

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0290000000-3833d3353a63006060a02016-06-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0pba-5920000000-aeba5b60d7356802a8ca2016-06-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0670-9700000000-812a7722433301fdc32d2016-06-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0090000000-54b3223e470f6dfbf6d12016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0090000000-137b222230d90faadf012016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0kg9-0910000000-daf126c6cab0a4419b5d2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0690000000-465d1e62b91a23dd1b222021-10-21View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9620000000-2a3ae08008386dead2002021-10-21View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9200000000-9676c61135ebdcd2e09e2021-10-21View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0090000000-0b1ac00c3b3c6c0a73b92021-10-21View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0090000000-e36b31b780642666a7632021-10-21View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-0900000000-c435c46e2d5fabf5807c2021-10-21View 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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