Identification

PhytoHub ID
PHUB000751
Name
E-Ajoene
Synonyms
Not Available
CAS Number
Not Available
Average Mass
234.39
Monoisotopic Mass
234.020678593
Chemical Formula
C9H14OS3
IUPAC Name
ajoene
InChI Key
IXELFRRANAOWSF-FNORWQNLSA-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

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)
14.895368887883308
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Taxonomy

Family
Miscellaneous phytochemicals
Class
Thiosulfinates
Sub-class
Not Available

Spectra

No spectra information available

Food Sources

NameGroup
GarlicVegetables, Onion-family PublicationsShow

Metabolism

No metabolism information available

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