3-(allylsulphinyl)-L-alanine
PubChem CID: 87310
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| Compound Synonyms | Alliin, 17795-26-5, 556-27-4, 3-(Allylsulphinyl)-L-alanine, 3-(allylsulfinyl)-l-alanin, (+/-)-Alliin, (2R)-2-amino-3-prop-2-enylsulfinylpropanoic acid, L(+/-)-ALLIIN, EINECS 241-773-6, ( inverted exclamation markA)-Alliin, S-Allyl-L-cysteine sulfoxide, L-Alanine, 3-[(S)-2-propenylsulfinyl]-, L-Alliin, (R)-3-((S)-Allylsulfinyl)-2-aminopropanoic acid, ACSO, (2R)-3-(Allylsulfinyl)-2-aminopropanoic acid, (+)-Alliin, 3-[(S)-2-propenylsulfinyl]-L-alanine, (2R)-2-amino-3-(prop-2-ene-1-sulfinyl)propanoic acid, Alanine, 3-(2-propen-1-ylsulfinyl)-, L(+)Alliin, L(+)-Alliin, (2R)-3-allylsulfinyl-2-amino-propanoic acid, S-allyl-l-cysteine sulphoxide, SCHEMBL118140, SPECTRUM1505190, CHEMBL464166, CHEBI:182413, DTXSID601309766, OO0, AKOS015854117, AKOS015897545, CCG-214373, FA30193, FA65484, HY-126085R, DA-50339, (+/-)-L-Alliin, >=90% (HPLC), DB-251930, HY-126085, CS-0090416, NS00044110, (2R)-3-(Allylsulfinyl)-2-aminopropanoicacid, C08265, G12416, ( inverted exclamation markA)-Alliin (Standard), (2R)-2-amino-3-prop-2-enylsulinylpropanoic acid, SR-05000002411, SR-05000002411-1, 241-773-6 |
|---|---|
| Ghose Rule | False |
| 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 | N[C@H]C=O)O))CS=O)CC=C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Description | Alliin, also known as (S)-S-allyl-L-cysteine sulfoxide or (S)-3-(allylsulphinyl)-L-alanine, 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. Alliin is soluble (in water) and a moderately acidic compound (based on its pKa). Alliin can be found in a number of food items such as red rice, mandarin orange (clementine, tangerine), ceylon cinnamon, and olive, which makes alliin a potential biomarker for the consumption of these food products. Garlic has been used since antiquity as a therapeutic remedy for certain conditions now associated with oxygen toxicity, and, when this was investigated, garlic did indeed show strong antioxidant and hydroxyl radical-scavenging properties, it is presumed owing to the alliin contained within. Alliin has also been found to affect immune responses in blood . |
| Classyfire Subclass | Amino acids, peptides, and analogues |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 181.0 |
| Database Name | fooddb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2R)-2-amino-3-prop-2-enylsulfinylpropanoic acid |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | -3.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H11NO3S |
| Inchi Key | XUHLIQGRKRUKPH-ITZCMCNPSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | 3-(2-Propenylsulfinyl)alanine, 9CI, b-Allysulfenylalanine, S-Allylcysteine sulfoxide, (+)-s-allyl-l-cysteine sulphoxide (alliin), alliin |
| Esol Class | Highly soluble |
| Functional Groups | C=CC, CC(=O)O, CN, CS(C)=O |
| Compound Name | 3-(allylsulphinyl)-L-alanine |
| 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 | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C6H11NO3S/c1-2-3-11(10)4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)/t5-,11?/m0/s1 |
| Smiles | C=CCS(=O)C[C@@H](C(=O)O)N |
| Np Classifier Biosynthetic Pathway | Amino acids and Peptides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Small peptides |
- 1. Outgoing r'ship
FOUND_INto/from Allium Ampeloprasum (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Allium Cepa (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Allium Sativum (Plant) Rel Props:Source_db:fooddb_chem_all - 4. Outgoing r'ship
FOUND_INto/from Bignonia Capreolata (Plant) Rel Props:Reference:ISBN:9788172360481