1.0 2010-04-08 22:04:36 UTC 2020-02-24 19:10:08 UTC FDB000512 Cycloalliin Constituent of onion (Allium cepa). Cycloalliin is found in many foods, some of which are wild leek, garden onion, onion-family vegetables, and soft-necked garlic. 3-Methyl-1,4-thiazane-5-carboxylic acid-1-oxide 5-Methyl-3-thiomorpholinecarboxylic acid 1-oxide, 9CI Cycloallin C6H11NO3S 177.221 177.045963913 5-methyl-1-oxo-1λ⁴-thiomorpholine-3-carboxylic acid 5-methyl-1-oxo-1λ⁴-thiomorpholine-3-carboxylic acid 455-41-4 CC1CS(=O)CC(N1)C(O)=O InChI=1S/C6H11NO3S/c1-4-2-11(10)3-5(7-4)6(8)9/h4-5,7H,2-3H2,1H3,(H,8,9) JYMHODZXTIGVPA-UHFFFAOYSA-N belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). Alpha amino acids Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Aliphatic heteromonocyclic compounds Amino acids Azacyclic compounds Carbonyl compounds Carboxylic acids Dialkylamines Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Organopnictogen compounds Sulfinyl compounds Sulfoxides Thiomorpholine carboxylic acids and derivatives 1,4-thiazinane Aliphatic heteromonocyclic compound Alpha-amino acid Amine Amino acid Azacycle Carbonyl group Carboxylic acid Hydrocarbon derivative Monocarboxylic acid or derivatives Organic nitrogen compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Secondary aliphatic amine Secondary amine Sulfinyl compound Sulfoxide Thiomorpholine-3-carboxylic acid logp -1.91 ALOGPS logs -0.53 ALOGPS solubility 5.23e+01 g/l ALOGPS logp -4 ChemAxon pka_strongest_acidic 1.26 ChemAxon pka_strongest_basic 7.79 ChemAxon iupac 5-methyl-1-oxo-1λ⁴-thiomorpholine-3-carboxylic acid ChemAxon average_mass 177.221 ChemAxon mono_mass 177.045963913 ChemAxon smiles CC1CS(=O)CC(N1)C(O)=O ChemAxon formula C6H11NO3S ChemAxon inchi InChI=1S/C6H11NO3S/c1-4-2-11(10)3-5(7-4)6(8)9/h4-5,7H,2-3H2,1H3,(H,8,9) ChemAxon inchikey JYMHODZXTIGVPA-UHFFFAOYSA-N ChemAxon polar_surface_area 66.4 ChemAxon refractivity 41.89 ChemAxon polarizability 17.07 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 4 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 46644 Specdb::MsMs 46645 Specdb::MsMs 46646 Specdb::MsMs 149868 Specdb::MsMs 149869 Specdb::MsMs 149870 Specdb::MsMs 2666512 Specdb::MsMs 2666513 Specdb::MsMs 2666514 Specdb::MsMs 3012845 Specdb::MsMs 3012846 Specdb::MsMs 3012847 Specdb::CMs 22995 Specdb::CMs 41340 Specdb::CMs 118467 Specdb::CMs 150496 Specdb::CMs 866865 Specdb::CMs 866866 Specdb::CMs 866867 Specdb::NmrOneD 15462 Specdb::NmrOneD 15463 Specdb::NmrOneD 15464 Specdb::NmrOneD 15465 Specdb::NmrOneD 15466 Specdb::NmrOneD 15467 Specdb::NmrOneD 15468 Specdb::NmrOneD 15469 Specdb::NmrOneD 15470 Specdb::NmrOneD 15471 Specdb::NmrOneD 15472 Specdb::NmrOneD 15473 Specdb::NmrOneD 15474 Specdb::NmrOneD 15475 Specdb::NmrOneD 15476 Specdb::NmrOneD 15477 Specdb::NmrOneD 15478 Specdb::NmrOneD 15479 Specdb::NmrOneD 15480 Specdb::NmrOneD 15481 HMDB29417 #<Reference:0x000055ce32cd8998> Garden onion Type 1 specific Allium cepa 4679 Garden onion (var.) Type 1 specific Allium cepa var. cepa 4679 Green onion Type 1 Onion-family vegetables Unknown generic Red onion Type 1 Soft-necked garlic Type 1 specific Allium sativum L. var. sativum 4682 Welsh onion Type 1 specific Allium fistulosum 35875 Wild leek Type 1 specific Allium ampeloprasum 4681 Anti-aggregant 94 Fibrinolytic 932 Lachrymatory 1061