Identification

PhytoHub ID
PHUB001849
Name
S-allylcysteine
Systematic Name
Not Available
Synonyms
  • L-deoxyalliin
  • S-2-propenyl-L-cysteine
  • S-prop-2-en-1-yl-L-cysteine
  • SAC
CAS Number
21593-77-1
Average Mass
161.22
Monoisotopic Mass
161.051049772
Chemical Formula
C6H11NO2S
IUPAC Name
(2R)-2-amino-3-(prop-2-en-1-ylsulfanyl)propanoic acid
InChI Key
ZFAHNWWNDFHPOH-YFKPBYRVSA-N
InChI Identifier
InChI=1S/C6H11NO2S/c1-2-3-10-4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)/t5-/m0/s1
SMILES
N[C@@H](CSCC=C)C(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
1.37e+01 g/l
LogS (ALOGPS)
-1.07
LogP (ALOGPS)
-1.81
Hydrogen Acceptors
3
Hydrogen Donors
2
Rotatable Bond Count
5
Polar Surface Area
63.31999999999999
Refractivity
42.0865
Polarizability
16.775686838490344
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
9.137281602027453
pKa (strongest acidic)
2.527322766689279
Number of Rings
0
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Miscellaneous phytochemicals
Class
Not Available
Sub-class
Not Available

Taxonomy as Metabolite

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

Taxonomy of its Food Phytochemical Precursor(s)

Food PhytochemicalFamilyClassSub-class
Gamma-glutamyl-S-allyl-L-cysteineMiscellaneous phytochemicalsNot AvailableNot AvailableShow Food Phytochemical

Spectra from Online Resources

No spectra information available

Food Sources

NameGroup
GarlicVegetables, Onion-family PublicationsShow

Food Sources of its Food Phytochemical(s)

Food PhytochemicalFood SourceFood Source Group
Gamma-glutamyl-S-allyl-L-cysteineGarlicVegetables, Onion-familyShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
S-allylcysteine S-Allylmercapturic acidhumanurinehost metabolismNot AvailableNot AvailableNot AvailableC8H13NO3S203.061614457 Publications
Gamma-glutamyl-S-allyl-L-cysteine S-allylcysteinehumanNot Availablehost metabolismNot AvailableNot AvailableNot AvailableC6H11NO2S161.051049772 Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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