Isoalliin
PubChem CID: 5281112
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | isoalliin, 1-PeCSO, 3836-24-6, 434322-95-9, 16718-23-3, L-Cysteine, S-(1E)-1-propen-1-yl-, S-oxide, [S(R)]-, S-[(E)-Prop-1-enyl]-L-cysteine S-oxide, C08295, CHEMBL464373, s-propenyl-l-cysteine sulfoxide, (2R)-2-amino-3-[(E)-prop-1-enyl]sulfinylpropanoic acid, S-(1-Propenyl)-cysteine sulfoxide, AKOS040732227, 23315-20-0, DA-49196, HY-111825, CS-0092917, NS00094430, Q1674385, (2R)-2-Amino-3-(prop-1-en-1-ylsulfinyl)propanoic acid, (2R)-2-Amino-3-((E)-prop-1-en-1-ylsulfinyl)propanoic acid, (2R)-2-Amino-3-((E)-prop-1-en-1-ylsulfinyl)propanoicacid, (R)-2-Amino-3-((R)-((E)-prop-1-en-1-yl)sulfinyl)propanoic acid |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 99.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Np Classifier Class | Aminoacids |
| Deep Smiles | C/C=C/S=O)C[C@@H]C=O)O))N |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Description | S-(1-propenyl)-cysteine sulfoxide, also known as prensco, is a member of the class of compounds known as L-alpha-amino acids. L-alpha-amino acids are alpha amino acids which have the L-configuration of the alpha-carbon atom. S-(1-propenyl)-cysteine sulfoxide is soluble (in water) and a moderately acidic compound (based on its pKa). S-(1-propenyl)-cysteine sulfoxide can be found in a number of food items such as babassu palm, spirulina, elderberry, and cassava, which makes S-(1-propenyl)-cysteine sulfoxide a potential biomarker for the consumption of these food products. |
| Classyfire Subclass | Amino acids, peptides, and analogues |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 190.0 |
| Database Name | fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2R)-2-amino-3-[(E)-prop-1-enyl]sulfinylpropanoic acid |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | -3.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H11NO3S |
| Inchi Key | OKYHUOHBRKWCQJ-FTJYXMLISA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | isoalliin |
| Esol Class | Highly soluble |
| Functional Groups | C/C=C/S(C)=O, CC(=O)O, CN |
| Compound Name | Isoalliin |
| Exact Mass | 177.046 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 177.046 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 177.22 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| 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+/t5-,11?/m0/s1 |
| Smiles | C/C=C/S(=O)C[C@@H](C(=O)O)N |
| Np Classifier Biosynthetic Pathway | Amino acids and Peptides |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Small peptides |
- 1. Outgoing r'ship
FOUND_INto/from Allium Cepa (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Allium Sativum (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Allium Schoenoprasum (Plant) Rel Props:Source_db:fooddb_chem_all