precursor

Showing entry for 2-Ethyl-3,5-dimethypyrazine

Identification

PhytoHub ID
PHUB002520
Name
2-Ethyl-3,5-dimethypyrazine
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
136.198
Monoisotopic Mass
136.100048394
Chemical Formula
C8H12N2
IUPAC Name
2-ethyl-3,5-dimethylpyrazine
InChI Key
JZBCTZLGKSYRSF-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C8H12N2/c1-4-8-7(3)10-6(2)5-9-8/h5H,4H2,1-3H3
SMILES
CCC1=C(C)N=C(C)C=N1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
2.15e+01 g/l
LogS (ALOGPS)
-0.80
LogP (ALOGPS)
1.59
Hydrogen Acceptors
2
Hydrogen Donors
0
Rotatable Bond Count
1
Polar Surface Area
25.78
Refractivity
40.145599999999995
Polarizability
15.876878569726927
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
2.0188851388263607
pKa (strongest acidic)
Not Available
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
Yes
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Not Available
Class
Not Available
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-e51d3b27b8ac96bfb4d82016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-1900000000-9ecf5427f7487618e3d52016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kf-9100000000-c5ee63807068795e076b2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-dd627822ff8e3d1374422016-08-04View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-1900000000-4c76b26f8a580b4175d92016-08-04View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0673-9600000000-78bb12fbad1e38534b522016-08-04View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-78f8c87482f4ec50ab682021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-6900000000-1d6b9e60caa3824c002b2021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-015c-9000000000-291545cfe146c582d4292021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-560d709635c029cd0cba2021-09-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-7900000000-b6eee9068b8be68922d12021-09-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kf-9100000000-5adeb727d2c1b46551232021-09-25View Spectrum

Food Sources

NameGroup
CoffeeCoffee and coffee 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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