1.0 2010-04-08 22:15:21 UTC 2019-11-26 03:19:38 UTC FDB020925 Ajocysteine Constituent of garlic (Allium sativum). Ajocysteine is found in garlic and onion-family vegetables. 2-Amino-4,5,9-trithia-6,11-dodecadienoic acid 9-oxide C9H15NO3S3 281.415 281.021405421 2-amino-3-{[(1E)-3-(prop-2-ene-1-sulfinyl)prop-1-en-1-yl]disulfanyl}propanoic acid 2-amino-3-{[(1E)-3-(prop-2-ene-1-sulfinyl)prop-1-en-1-yl]disulfanyl}propanoic acid NC(CSS\C=C\CS(=O)CC=C)C(O)=O InChI=1S/C9H15NO3S3/c1-2-5-16(13)6-3-4-14-15-7-8(10)9(11)12/h2-4,8H,1,5-7,10H2,(H,11,12)/b4-3+ URBPKPSYQPHFAT-ONEGZZNKSA-N belongs to the class of organic compounds known as cysteine and derivatives. Cysteine and derivatives are compounds containing cysteine or a derivative thereof resulting from reaction of cysteine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Cysteine and derivatives Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Aliphatic acyclic compounds Allyl sulfur compounds Alpha amino acids Amino acids Carbonyl compounds Carboxylic acids Hydrocarbon derivatives Monoalkylamines Monocarboxylic acids and derivatives Organic disulfides Organic oxides Organopnictogen compounds Sulfenyl compounds Sulfinyl compounds Sulfoxides Aliphatic acyclic compound Allyl sulfur compound Alpha-amino acid Amine Amino acid Carbonyl group Carboxylic acid Cysteine or derivatives Hydrocarbon derivative Monocarboxylic acid or derivatives Organic disulfide Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Organosulfur compound Primary aliphatic amine Primary amine Sulfenyl compound Sulfinyl compound Sulfoxide logp -0.82 ALOGPS logs -1.57 ALOGPS solubility 7.51e+00 g/l ALOGPS logp -2.7 ChemAxon pka_strongest_acidic 1.55 ChemAxon pka_strongest_basic 8.83 ChemAxon iupac 2-amino-3-{[(1E)-3-(prop-2-ene-1-sulfinyl)prop-1-en-1-yl]disulfanyl}propanoic acid ChemAxon average_mass 281.415 ChemAxon mono_mass 281.021405421 ChemAxon smiles NC(CSS\C=C\CS(=O)CC=C)C(O)=O ChemAxon formula C9H15NO3S3 ChemAxon inchi InChI=1S/C9H15NO3S3/c1-2-5-16(13)6-3-4-14-15-7-8(10)9(11)12/h2-4,8H,1,5-7,10H2,(H,11,12)/b4-3+ ChemAxon inchikey URBPKPSYQPHFAT-ONEGZZNKSA-N ChemAxon polar_surface_area 80.39 ChemAxon refractivity 73.73 ChemAxon polarizability 27.77 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 4 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 11224 Specdb::CMs 47087 Specdb::CMs 152707 Specdb::MsMs 290812 Specdb::MsMs 290813 Specdb::MsMs 290814 Specdb::MsMs 330556 Specdb::MsMs 330557 Specdb::MsMs 330558 Specdb::MsMs 2290155 Specdb::MsMs 2290156 Specdb::MsMs 2290157 Specdb::MsMs 2649381 Specdb::MsMs 2649382 Specdb::MsMs 2649383 Specdb::NmrOneD 44602 Specdb::NmrOneD 44603 Specdb::NmrOneD 44604 Specdb::NmrOneD 44605 Specdb::NmrOneD 44606 Specdb::NmrOneD 44607 Specdb::NmrOneD 44608 Specdb::NmrOneD 44609 Specdb::NmrOneD 44610 Specdb::NmrOneD 44611 Specdb::NmrOneD 44612 Specdb::NmrOneD 44613 Specdb::NmrOneD 44614 Specdb::NmrOneD 44615 Specdb::NmrOneD 44616 Specdb::NmrOneD 44617 Specdb::NmrOneD 44618 Specdb::NmrOneD 44619 Specdb::NmrOneD 44620 Specdb::NmrOneD 44621 HMDB41052 #<Reference:0x000055ce31da00e8> 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