2-Amino-3-prop-2-enylsulfinylpropanoic acid
PubChem CID: 121922
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| Compound Synonyms | Alliin, 17795-27-6, 556-27-4, 2-amino-3-prop-2-enylsulfinylpropanoic acid, (R)C(S)S-Alliin, S-Allylcysteine sulfoxide, L-Alliin, (+)-Alliin, S-(2-Propenyl)cysteine sulfoxide, S-Allyl-L-cysteine sulfoxide, S-Allyl-D-cysteine Sulfoxide, Alanine, 3-(allylsulfinyl)-, alliumn, Alanine, 3-(2-propen-1-ylsulfinyl)-, Alanine, 3-(2-propenylsulfinyl)-, S-Allyl-DL-cysteineSulfoxide, SCHEMBL118141, DTXSID10871763, CHEBI:173816, 3-(2-Propen-1-ylsulfinyl)alanine, VXB57761, AKOS006327089, LS-13165, Alliin, 3-(2-Propenylsulfinyl)-L-Alanin, 2-amino-3-prop-2-enylsulinylpropanoic acid, Q139883 |
|---|---|
| Topological Polar Surface Area | 99.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 11.0 |
| Description | Constituent of garlic oil (Allium sativum), also from ramsons (Allium ursinum). (R)C(S)S-Alliin is found in garden onion, garlic, and onion-family vegetables. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 181.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-amino-3-prop-2-enylsulfinylpropanoic acid |
| Prediction Hob | 1.0 |
| Class | Carboxylic acids and derivatives |
| Xlogp | -3.5 |
| Superclass | Organic acids and derivatives |
| Subclass | Amino acids, peptides, and analogues |
| Molecular Formula | C6H11NO3S |
| Prediction Swissadme | 0.0 |
| Inchi Key | XUHLIQGRKRUKPH-UHFFFAOYSA-N |
| Fcsp3 | 0.5 |
| Logs | -0.928 |
| Rotatable Bond Count | 5.0 |
| State | Solid |
| Logd | -1.686 |
| Synonyms | 3-(Allylsulphinyl)-L-alanine, Alliin, PCSO, S-(2-Propenyl)cysteine sulfoxide, S-Allylcysteine sulfoxide, Alliin, (L-ala)-(R)-isomer, Alliin, (L-ala)-(S)-isomer, Alliin, (L-ala)-isomer, Isoalliin, 2-Amino-3-(prop-2-ene-1-sulfinyl)propanoate, 2-Amino-3-(prop-2-ene-1-sulphinyl)propanoate, 2-Amino-3-(prop-2-ene-1-sulphinyl)propanoic acid |
| Compound Name | 2-Amino-3-prop-2-enylsulfinylpropanoic acid |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 177.046 |
| Formal Charge | 0.0 |
| 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 | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Esol | 1.6151050000000005 |
| Inchi | InChI=1S/C6H11NO3S/c1-2-3-11(10)4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9) |
| Smiles | C=CCS(=O)CC(C(=O)O)N |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Alpha amino acids |
- 1. Outgoing r'ship
FOUND_INto/from Allium Cepa (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Allium Sativum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all