1.0 2010-04-08 22:15:10 UTC 2025-11-19 02:33:05 UTC FDB020650 N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin Isolated from garlic (Allium sativum) [DFC]. N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin is found in garlic and onion-family vegetables. N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin C12H21NO8S 339.362 339.098787343 3-(prop-2-ene-1-sulfinyl)-2-{[(2,3,4,5-tetrahydroxyoxan-2-yl)methyl]amino}propanoic acid 3-(prop-2-ene-1-sulfinyl)-2-{[(2,3,4,5-tetrahydroxyoxan-2-yl)methyl]amino}propanoic acid 149340-22-7 OC1COC(O)(CNC(CS(=O)CC=C)C(O)=O)C(O)C1O InChI=1S/C12H21NO8S/c1-2-3-22(20)5-7(11(17)18)13-6-12(19)10(16)9(15)8(14)4-21-12/h2,7-10,13-16,19H,1,3-6H2,(H,17,18) HXMZQSGMNGTGGB-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 Allyl sulfur compounds Amino acids Carbonyl compounds Carboxylic acids Dialkylamines Hemiacetals Hydrocarbon derivatives Monocarboxylic acids and derivatives Monosaccharides Organic oxides Organopnictogen compounds Oxacyclic compounds Oxanes Polyols Secondary alcohols Sulfinyl compounds Sulfoxides Alcohol Aliphatic heteromonocyclic compound Allyl sulfur compound Alpha-amino acid Amine Amino acid Carbonyl group Carboxylic acid Hemiacetal Hydrocarbon derivative Monocarboxylic acid or derivatives Monosaccharide Organic nitrogen compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Organosulfur compound Oxacycle Oxane Polyol Secondary alcohol Secondary aliphatic amine Secondary amine Sulfinyl compound Sulfoxide logp -1.99 ALOGPS logs -0.87 ALOGPS solubility 4.57e+01 g/l ALOGPS logp -5.8 ChemAxon pka_strongest_acidic 1.29 ChemAxon pka_strongest_basic 7.83 ChemAxon iupac 3-(prop-2-ene-1-sulfinyl)-2-{[(2,3,4,5-tetrahydroxyoxan-2-yl)methyl]amino}propanoic acid ChemAxon average_mass 339.362 ChemAxon mono_mass 339.098787343 ChemAxon smiles OC1COC(O)(CNC(CS(=O)CC=C)C(O)=O)C(O)C1O ChemAxon formula C12H21NO8S ChemAxon inchi InChI=1S/C12H21NO8S/c1-2-3-22(20)5-7(11(17)18)13-6-12(19)10(16)9(15)8(14)4-21-12/h2,7-10,13-16,19H,1,3-6H2,(H,17,18) ChemAxon inchikey HXMZQSGMNGTGGB-UHFFFAOYSA-N ChemAxon polar_surface_area 156.55 ChemAxon refractivity 76.6 ChemAxon polarizability 32.08 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 9 ChemAxon donor_count 6 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 21908 Specdb::CMs 46987 Specdb::CMs 149287 Specdb::MsMs 314650 Specdb::MsMs 314651 Specdb::MsMs 314652 Specdb::MsMs 360448 Specdb::MsMs 360449 Specdb::MsMs 360450 Specdb::MsMs 2228870 Specdb::MsMs 2230549 Specdb::MsMs 2473976 Specdb::MsMs 2473977 Specdb::MsMs 2473978 Specdb::MsMs 2491517 Specdb::MsMs 2491518 Specdb::MsMs 2491519 Specdb::NmrOneD 43602 Specdb::NmrOneD 43603 Specdb::NmrOneD 43604 Specdb::NmrOneD 43605 Specdb::NmrOneD 43606 Specdb::NmrOneD 43607 Specdb::NmrOneD 43608 Specdb::NmrOneD 43609 Specdb::NmrOneD 43610 Specdb::NmrOneD 43611 Specdb::NmrOneD 43612 Specdb::NmrOneD 43613 Specdb::NmrOneD 43614 Specdb::NmrOneD 43615 Specdb::NmrOneD 43616 Specdb::NmrOneD 43617 Specdb::NmrOneD 43618 Specdb::NmrOneD 43619 Specdb::NmrOneD 43620 Specdb::NmrOneD 43621 HMDB40829 #<Reference:0x000055ce31f2ba48> Garden onion Type 1 specific Allium cepa 4679 Garden onion (var.) Type 1 specific Allium cepa var. cepa 4679 Garlic Type 1 specific Allium sativum 4682 Green onion Type 1 Onion-family vegetables Unknown generic Red onion Type 1 Welsh onion Type 1 specific Allium fistulosum 35875