S-(1-Propenyl)cysteine sulfoxide
PubChem CID: 6122729
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| Compound Synonyms | S-[(E)-Prop-1-enyl]-L-cysteine S-oxide, S-(1-Propenyl)cysteine sulfoxide, 3-(1-Propenylsulfinyl)alanine, 9CI |
|---|---|
| Topological Polar Surface Area | 99.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 11.0 |
| Description | Present in onion (Allium cepa). Isoalliin is found in many foods, some of which are mamey sapote, eggplant, common cabbage, and abiyuch. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 190.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-amino-3-[(Z)-prop-1-enyl]sulfinylpropanoic acid |
| Nih Violation | False |
| Class | Carboxylic acids and derivatives |
| Xlogp | -3.4 |
| Superclass | Organic acids and derivatives |
| Is Pains | False |
| Subclass | Amino acids, peptides, and analogues |
| Molecular Formula | C6H11NO3S |
| Inchi Key | OKYHUOHBRKWCQJ-IHWYPQMZSA-N |
| Rotatable Bond Count | 4.0 |
| State | Solid |
| Synonyms | 3-(1-Propenylsulfinyl)alanine, 9CI, Isoalliin, S-(1-Propenyl)cysteine sulfoxide, S-[(E)-Prop-1-enyl]-L-cysteine S-oxide, PCSO, S-Allylcysteine sulfoxide, Alliin, (L-ala)-(S)-isomer, Alliin, Alliin, (L-ala)-(R)-isomer, Alliin, (L-ala)-isomer, S-(2-Propenyl)cysteine sulfoxide, 3-(1-Propenylsulfinyl)alanine, 9ci, S-[(e)-Prop-1-enyl]-L-cysteine S-oxide, 2-Amino-3-[(1Z)-prop-1-ene-1-sulfinyl]propanoate, 2-Amino-3-[(1Z)-prop-1-ene-1-sulphinyl]propanoate, 2-Amino-3-[(1Z)-prop-1-ene-1-sulphinyl]propanoic acid |
| Substituent Name | Alpha-amino acid, Sulfoxide, Sulfinyl compound, Monocarboxylic acid or derivatives, Carboxylic acid, Hydrocarbon derivative, Primary amine, Organosulfur compound, Organooxygen compound, Organonitrogen compound, Primary aliphatic amine, Carbonyl group, Amine, Aliphatic acyclic compound |
| Compound Name | S-(1-Propenyl)cysteine sulfoxide |
| Kingdom | Organic compounds |
| Exact Mass | 177.046 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 177.046 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 177.22 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Inchi | InChI=1S/C6H11NO3S/c1-2-3-11(10)4-5(7)6(8)9/h2-3,5H,4,7H2,1H3,(H,8,9)/b3-2- |
| Smiles | C/C=C\S(=O)CC(C(=O)O)N |
| Defined Bond Stereocenter Count | 1.0 |
| Taxonomy Direct Parent | Alpha amino acids |
- 1. Outgoing r'ship
FOUND_INto/from Allium Cepa (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Allium Sativum (Plant) Rel Props:Source_db:fooddb_chem_all