precursor

Showing entry for Alliin

Identification

PhytoHub ID
PHUB000754
Name
Alliin
Systematic Name
Not Available
Synonyms
  • (S)-3-(Allylsulphinyl)-L-alanine
  • S-allyl-L-cysteine sulfoxide
  • S-allylcysteine sulfoxide
CAS Number
556-27-4
Average Mass
177.22
Monoisotopic Mass
177.045964392
Chemical Formula
C6H11NO3S
IUPAC Name
(2R)-2-amino-3-(prop-2-ene-1-sulfinyl)propanoic acid
InChI Key
XUHLIQGRKRUKPH-SVRVQNHINA-N
InChI Identifier
InChI=1S/C6H11NO3S/c1-2-3-11(10)4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)/t5-,11-/m0/s1
SMILES
	NC(CS(=O)CC=C)C(O)=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
3.85e+01 g/l
LogS (ALOGPS)
-0.66
LogP (ALOGPS)
-2.14
Hydrogen Acceptors
4
Hydrogen Donors
2
Rotatable Bond Count
5
Polar Surface Area
80.39
Refractivity
43.7226
Polarizability
17.464392916650684
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
8.447951464574974
pKa (strongest acidic)
1.837251426076854
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
Miscellaneous phytochemicals
Sub-class
Not Available

Spectra from Online Resources

Record IDSourceDescriptionView
KO002188MassBankLC-ESI-QQ Spectrum - 10 V, unspecifiedView Spectra
KO002189MassBankLC-ESI-QQ Spectrum - 20 V, unspecifiedView Spectra
KO002190MassBankLC-ESI-QQ Spectrum - 30 V, unspecifiedView Spectra
KO002191MassBankLC-ESI-QQ Spectrum - 40 V, unspecifiedView Spectra
KO002192MassBankLC-ESI-QQ Spectrum - 50 V, unspecifiedView Spectra

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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