Identification

PhytoHub ID
PHUB002565
Name
S-Methyl cysteine sulphoxide
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
23315-24-4
Average Mass
151.18
Monoisotopic Mass
151.030314328
Chemical Formula
C4H9NO3S
IUPAC Name
(2S)-2-amino-3-methanesulfinylpropanoic acid
InChI Key
ZZLHPCSGGOGHFW-AYVZIKERNA-N
InChI Identifier
InChI=1/C4H9NO3S/c1-9(8)2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-,9?/s2
SMILES
CS(=O)C[C@@H](N)C(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
5.04e+01 g/l
LogS (ALOGPS)
-0.48
LogP (ALOGPS)
-2.56
Hydrogen Acceptors
4
Hydrogen Donors
2
Rotatable Bond Count
3
Polar Surface Area
80.39
Refractivity
34.587700000000005
Polarizability
14.093604609089368
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
8.448660956659266
pKa (strongest acidic)
1.6094919180576202
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
Not Available
Class
Not Available
Sub-class
Not Available

Spectra from Online Resources

No spectra information available

Food Sources

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