trans-S-(1-Propenyl)-cysteine disulfide
PubChem CID: 58219330
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| Compound Synonyms | SCHEMBL12728393, trans-S-(1-Propenyl)-cysteine disulfide |
|---|---|
| Topological Polar Surface Area | 114.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 11.0 |
| Description | Trans-s-(1-propenyl)-cysteine disulfide is slightly soluble (in water) and a moderately acidic compound (based on its pKa). Trans-s-(1-propenyl)-cysteine disulfide can be found in soft-necked garlic, which makes trans-s-(1-propenyl)-cysteine disulfide a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 150.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2R)-2-amino-3-[[(E)-prop-1-enyl]disulfanyl]propanoic acid |
| Prediction Hob | 1.0 |
| Class | Carboxylic acids and derivatives |
| Xlogp | -2.0 |
| Superclass | Organic acids and derivatives |
| Subclass | Amino acids, peptides, and analogues |
| Molecular Formula | C6H11NO2S2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UONBGLRRZCOLDM-HRJJCQLASA-N |
| Fcsp3 | 0.5 |
| Logs | -2.234 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.598 |
| Synonyms | (2R)-2-Amino-3-[(1E)-prop-1-en-1-yldisulfanyl]propanoate, (2R)-2-Amino-3-[(1E)-prop-1-en-1-yldisulphanyl]propanoate, (2R)-2-Amino-3-[(1E)-prop-1-en-1-yldisulphanyl]propanoic acid, trans-S-(1-Propenyl)-cysteine disulphide |
| Compound Name | trans-S-(1-Propenyl)-cysteine disulfide |
| Kingdom | Organic compounds |
| 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 | 1.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Esol | 0.5263833999999998 |
| Inchi | InChI=1S/C6H11NO2S2/c1-2-3-10-11-4-5(7)6(8)9/h2-3,5H,4,7H2,1H3,(H,8,9)/b3-2+/t5-/m0/s1 |
| Smiles | C/C=C/SSC[C@@H](C(=O)O)N |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 1.0 |
| Taxonomy Direct Parent | L-cysteine-S-conjugates |
- 1. Outgoing r'ship
FOUND_INto/from Allium Cepa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Allium Sativum (Plant) Rel Props:Source_db:fooddb_chem_all