precursor

Showing entry for E-Ajoene

Identification

PhytoHub ID
PHUB000751
Name
E-Ajoene
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
92284-99-6
Average Mass
234.39
Monoisotopic Mass
234.020678593
Chemical Formula
C9H14OS3
IUPAC Name
3-{[(1E)-3-(prop-2-ene-1-sulfinyl)prop-1-en-1-yl]disulfanyl}prop-1-ene
InChI Key
IXELFRRANAOWSF-FNORWQNLNA-N
InChI Identifier
InChI=1S/C9H14OS3/c1-3-6-11-12-7-5-9-13(10)8-4-2/h3-5,7H,1-2,6,8-9H2/b7-5+
SMILES
 	C=CCSS\C=C\CS(=O)CC=C
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.40e+00 g/l
LogS (ALOGPS)
-2.22
LogP (ALOGPS)
2.58
Hydrogen Acceptors
1
Hydrogen Donors
0
Rotatable Bond Count
8
Polar Surface Area
17.07
Refractivity
69.0037
Polarizability
24.98967639205494
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-8.104671555947204
pKa (strongest acidic)
16.08971127302001
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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