precursor

Showing entry for Chamazulene

Identification

PhytoHub ID
PHUB002666
Name
Chamazulene
Systematic Name
1,4-Dimethyl-7-ethylazulene
Synonyms
Not Available
CAS Number
529-05-5
Average Mass
184.282
Monoisotopic Mass
184.125200515
Chemical Formula
C14H16
IUPAC Name
7-ethyl-1,4-dimethylazulene
InChI Key
GXGJIOMUZAGVEH-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C14H16/c1-4-12-7-5-10(2)13-8-6-11(3)14(13)9-12/h5-9H,4H2,1-3H3
SMILES
CCC1=CC=C(C)C2=CC=C(C)C2=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
2.24e-01 g/l
LogS (ALOGPS)
-2.92
LogP (ALOGPS)
5.45
Hydrogen Acceptors
0
Hydrogen Donors
0
Rotatable Bond Count
1
Polar Surface Area
0.0
Refractivity
62.2328
Polarizability
23.061256369072186
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
Not Available
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

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-7518bd218b995070245f2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0900000000-67d2c159c3c310f24d882016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ldi-2900000000-49f99a41705676dc1e3d2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-5752bf0038b6a3004fa92016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0900000000-cc6561ad64c9f412215b2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-067i-1900000000-ba52fa3a928829bf06632016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-5e1dfa114ecaef4d4d9e2021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0900000000-1fa8b55a5624510ee1b82021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0059-2900000000-8b35817ea24a60ead46c2021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-254dc39d37869a0771b12021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-053r-0900000000-8d31cecf0e3e859611162021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-066r-0900000000-0c28bb2b83247a5770ec2021-09-23View Spectrum

Food Sources

NameGroup
Roman camomileHerbs and Spices 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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