1.0 2011-09-21 00:07:43 UTC 2019-11-26 03:21:01 UTC FDB022055 Allocystathionine Allocystathionine is a product of enzyme cystathionine synthetase [EC 2.5.1.48] which converts homocysteine to allocystathionine in the sulfur metabolism pathway. It is also the substrate of enzyme cystathionine beta-lyase [4.4.1.8] in the same pathway. (KEGG) [HMDB] a-amino-g-(2-amino-2-carboxyethylmercapto)-Butyric acid alpha-amino-gamma-(2-amino-2-carboxyethylmercapto)-Butyric acid DL-Allocystathionine DL-S-(2-amino-2-carboxyethyl)-Homocysteine C7H14N2O4S 222.262 222.067427636 (2S)-2-amino-4-[(2-amino-2-carboxyethyl)sulfanyl]butanoic acid (2S)-2-amino-4-[(2-amino-2-carboxyethyl)sulfanyl]butanoic acid 535-34-2 N[C@@H](CCSCC(N)C(O)=O)C(O)=O InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5?/m0/s1 ILRYLPWNYFXEMH-ROLXFIACSA-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 Amino acids Carbonyl compounds Carboxylic acids Dialkylthioethers Dicarboxylic acids and derivatives Hydrocarbon derivatives L-alpha-amino acids Monoalkylamines Organic oxides Organopnictogen compounds Sulfenyl compounds Thia fatty acids Aliphatic acyclic compound Alpha-amino acid Amine Amino acid Carbonyl group Carboxylic acid Cysteine or derivatives Dialkylthioether Dicarboxylic acid or derivatives Fatty acid Fatty acyl Hydrocarbon derivative L-alpha-amino acid Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Organosulfur compound Primary aliphatic amine Primary amine Sulfenyl compound Thia fatty acid Thioether Solid logp -4.01 ALOGPS logs -1.11 ALOGPS solubility 1.73e+01 g/l ALOGPS logp -5.8 ChemAxon pka_strongest_acidic 1.79 ChemAxon pka_strongest_basic 9.66 ChemAxon iupac (2S)-2-amino-4-[(2-amino-2-carboxyethyl)sulfanyl]butanoic acid ChemAxon average_mass 222.262 ChemAxon mono_mass 222.067427636 ChemAxon smiles N[C@@H](CCSCC(N)C(O)=O)C(O)=O ChemAxon formula C7H14N2O4S ChemAxon inchi InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5?/m0/s1 ChemAxon inchikey ILRYLPWNYFXEMH-ROLXFIACSA-N ChemAxon polar_surface_area 126.64 ChemAxon refractivity 51.57 ChemAxon polarizability 22.24 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 6 ChemAxon donor_count 4 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::NmrTwoD 1322 Specdb::NmrOneD 1378 Specdb::NmrOneD 144010 Specdb::NmrOneD 144011 Specdb::NmrOneD 144012 Specdb::NmrOneD 144013 Specdb::NmrOneD 144014 Specdb::NmrOneD 144015 Specdb::NmrOneD 144016 Specdb::NmrOneD 144017 Specdb::NmrOneD 144018 Specdb::NmrOneD 144019 Specdb::NmrOneD 144020 Specdb::NmrOneD 144021 Specdb::NmrOneD 144022 Specdb::NmrOneD 144023 Specdb::NmrOneD 144024 Specdb::NmrOneD 144025 Specdb::NmrOneD 144026 Specdb::NmrOneD 144027 Specdb::NmrOneD 144028 Specdb::NmrOneD 144029 Specdb::CMs 17915 Specdb::CMs 37547 Specdb::CMs 135772 Specdb::CMs 143506 Specdb::CMs 1062965 Specdb::CMs 1062967 Specdb::CMs 1062969 Specdb::CMs 1062971 Specdb::CMs 1062972 Specdb::CMs 1062974 Specdb::CMs 1062976 Specdb::CMs 1062978 Specdb::CMs 1062979 Specdb::CMs 1062980 Specdb::CMs 1062982 Specdb::CMs 1062984 Specdb::CMs 1062986 Specdb::CMs 1062988 Specdb::CMs 1062990 Specdb::CMs 1062992 Specdb::CMs 1062993 Specdb::CMs 1062995 Specdb::CMs 1062997 Specdb::CMs 1062999 Specdb::CMs 1063001 Specdb::MsMs 665 Specdb::MsMs 666 Specdb::MsMs 667 Specdb::MsMs 305692 Specdb::MsMs 305693 Specdb::MsMs 305694 Specdb::MsMs 349153 Specdb::MsMs 349154 Specdb::MsMs 349155 Specdb::MsMs 2295237 Specdb::MsMs 2295238 Specdb::MsMs 2295239 Specdb::MsMs 2640508 Specdb::MsMs 2640509 Specdb::MsMs 2640510 HMDB00455 #<Reference:0x000055ac3c4b2dd0> #<Reference:0x000055ac3c4b2538> Anatidae Type 1 specific Anatidae 8830 Beefalo Type 1 specific Bos taurus X Bison bison 297284 Bison Type 1 specific Bison bison 9901 Buffalo Type 1 specific Bubalus bubalis 89462 Cattle (Beef, Veal) Type 1 specific Bos taurus 9913 Chicken Type 1 specific Gallus gallus 9031 Columbidae (Dove, Pigeon) Type 1 specific Columbidae 8930 Deer Type 1 specific Cervidae 9850 Domestic goat Type 1 specific Capra aegagrus hircus 9925 Domestic pig Type 1 specific Sus scrofa domestica 9825 Elk Type 1 specific Cervus canadensis 1574408 Emu Type 1 specific Dromaius novaehollandiae 8790 European rabbit Type 1 specific Oryctolagus 9984 Greylag goose Type 1 specific Anser anser 8843 Guinea hen Type 1 specific Numida meleagris 8996 Horse Type 1 specific Equus caballus 9796 Mallard duck Type 1 specific Anas platyrhynchos 8839 Milk (Cow) Type 2 specific Mountain hare Type 1 specific Lepus timidus 62621 Mule deer Type 1 specific Odocoileus 9871 Ostrich Type 1 specific Struthio camelus 8801 Pheasant Type 1 specific Phasianus colchicus 9054 Quail Type 1 specific Phasianidae 9005 Rabbit Type 1 specific Leporidae 9979 Rock ptarmigan Type 1 specific Lagopus muta 64668 Sheep (Mutton, Lamb) Type 1 specific Ovis aries 9940 Squab Type 1 specific Columba 8931 Turkey Type 1 specific Meleagris gallopavo 9103 Velvet duck Type 1 specific Melanitta fusca 371864 Wild boar Type 1 specific Sus scrofa 9823