precursor

Showing entry for E-10 devinylajoene

Identification

PhytoHub ID
PHUB000769
Name
E-10 devinylajoene
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
208.35
Monoisotopic Mass
208.005028528
Chemical Formula
C7H12OS3
IUPAC Name
(1E)-1-(methyldisulfanyl)-3-(prop-2-ene-1-sulfinyl)prop-1-ene
InChI Key
AHJWMSQZOWKKJQ-SNAWJCMRSA-N
InChI Identifier
InChI=1S/C7H12OS3/c1-3-6-11(8)7-4-5-10-9-2/h3-5H,1,6-7H2,2H3/b5-4+
SMILES
CSS\C=C\CS(=O)CC=C
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
5.19e+00 g/l
LogS (ALOGPS)
-1.60
LogP (ALOGPS)
1.74
Hydrogen Acceptors
1
Hydrogen Donors
0
Rotatable Bond Count
6
Polar Surface Area
17.07
Refractivity
59.8688
Polarizability
21.74142608687068
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-8.104671555882657
pKa (strongest acidic)
16.098261318441015
Number of Rings
0
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
Yes
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Miscellaneous phytochemicals
Class
Miscellaneous phytochemicals
Sub-class
Not Available

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks

Food Sources

NameGroup
GarlicVegetables, Onion-family 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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