S-allylmercapto-L-cysteine
PubChem CID: 9794159
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | s-allylmercaptocysteine, 2281-22-3, (2R)-2-amino-3-(prop-2-en-1-yldisulfanyl)propanoic acid, S-allylmercapto-L-cysteine, 3-(prop-2-en-1-yldisulfanyl)-L-alanine, DTXSID401311848, (2R)-2-amino-3-(prop-2-enyldisulfanyl)propanoic acid, (R)-3-(Allyldisulfanyl)-2-aminopropanoic acid, 3-(2-Propen-1-yldithio)-L-alanine, SCHEMBL1158206, WYQZZUUUOXNSCS-YFKPBYRVSA-N, DTXCID601741667, DA-67386, MS-23044, HY-145532, CS-0375776, EN300-1716070, Q27458612, 822-550-8 |
|---|---|
| Topological Polar Surface Area | 114.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 11.0 |
| Description | S-allylmercaptocysteine, also known as samc cpd, is a member of the class of compounds known as L-cysteine-s-conjugates. L-cysteine-s-conjugates are compounds containing L-cysteine where the thio-group is conjugated. S-allylmercaptocysteine is slightly soluble (in water) and a moderately acidic compound (based on its pKa). S-allylmercaptocysteine can be found in soft-necked garlic, which makes S-allylmercaptocysteine a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 141.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2R)-2-amino-3-(prop-2-enyldisulfanyl)propanoic acid |
| Prediction Hob | 1.0 |
| Xlogp | -2.0 |
| Molecular Formula | C6H11NO2S2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WYQZZUUUOXNSCS-YFKPBYRVSA-N |
| Fcsp3 | 0.5 |
| Logs | -2.725 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.325 |
| Compound Name | S-allylmercapto-L-cysteine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 193.023 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 193.023 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 193.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 0.6427834 |
| Inchi | InChI=1S/C6H11NO2S2/c1-2-3-10-11-4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)/t5-/m0/s1 |
| Smiles | C=CCSSC[C@@H](C(=O)O)N |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Allium Sativum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Aniba Megaphylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Berberis Integerrima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Elephantopus Angustifolius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Herbertus Sakuraii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Isoplexis Sceptrum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Libocedrus Decurrens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Loranthus Parasiticus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Sarcocephalus Latifolius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all