S-Methyl cysteine sulphoxide
precursor
Showing entry for S-Methyl cysteine sulphoxide
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
Structure for S-Methyl cysteine sulphoxide
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
External Links
No external links
Taxonomy as Food Phytochemical
- Family
- Not Available
- Class
- Not Available
- Sub-class
- Not Available
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Garlic | Vegetables, Onion-family | Publications | Show | |
| Onion | Vegetables, Onion-family | Publications | Show | |
| red onion | Vegetables, Onion-family | Publications | Show |
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