precursor metabolite

Showing entry for Allicin

Identification

PhytoHub ID
PHUB000753
Name
Allicin
Systematic Name
Not Available
Synonyms
  • 2-Propene-1-sulfinothioic acid S-2-propenyl ester
  • Diallyl thiosulfinate
  • S-Oxodiallyl disulfide
  • thio-2-propene-1-sulfinic acid S-allyl ester
CAS Number
539-86-6
Average Mass
162.27
Monoisotopic Mass
162.01730729
Chemical Formula
C6H10OS2
IUPAC Name
3-[(prop-2-ene-1-sulfinyl)sulfanyl]prop-1-ene
InChI Key
JDLKFOPOAOFWQN-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C6H10OS2/c1-3-5-8-9(7)6-4-2/h3-4H,1-2,5-6H2
SMILES
C=CCSS(=O)CC=C
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
6.13e+00 g/l
LogS (ALOGPS)
-1.42
LogP (ALOGPS)
1.16
Hydrogen Acceptors
1
Hydrogen Donors
0
Rotatable Bond Count
5
Polar Surface Area
17.07
Refractivity
44.932599999999994
Polarizability
17.00941417288127
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-5.684360672307593
pKa (strongest acidic)
Not Available
Number of Rings
0
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
Yes
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Miscellaneous phytochemicals
Class
Thiosulfinates
Sub-class
Not Available

Taxonomy as Metabolite

Metabolite Family
Miscellaneous phytochemical metabolites
Metabolite Class
Thiosulfinate metabolites
Metabolite Sub-class
Not Available

Spectra from Online Resources

No spectra information available

Food Sources

NameGroup
GarlicVegetables, Onion-family PublicationsShow
OnionVegetables, Onion-family PublicationsShow

Food Sources of its Food Phytochemical(s)

No food source information available of its precursor(s)

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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