1.0 2016-09-30 22:31:01 UTC 2020-04-22 15:03:41 UTC BMDB0000455 BMDB00455 Allocystathionine Allocystathionine 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. Allocystathionine exists as a solid, possibly soluble (in water), and a very strong basic compound (based on its pKa) molecule. 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 (2S)-2-Amino-4-[(2-amino-2-carboxyethyl)sulfanyl]butanoate (2S)-2-Amino-4-[(2-amino-2-carboxyethyl)sulphanyl]butanoate (2S)-2-Amino-4-[(2-amino-2-carboxyethyl)sulphanyl]butanoic acid 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. Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Cysteine and derivatives 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 Aliphatic acyclic compounds Solid melting_point 281 °C logp -4.01 ALOGPS logs -1.11 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 number_of_rings 0 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes 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 Milk Commercial whole milk with 3.25% fat Mung D, Li L: Applying quantitative metabolomics based on chemical isotope labeling LC-MS for detecting potential milk adulterant in human milk. Anal Chim Acta. 2018 Feb 25;1001:78-85. doi: 10.1016/j.aca.2017.11.019. Epub 2017 Nov 14. 29291809 Milk Commercial milk, by CIL LC-MS Mung D, Li L: Development of Chemical Isotope Labeling LC-MS for Milk Metabolomics: Comprehensive and Quantitative Profiling of the Amine/Phenol Submetabolome. Anal Chem. 2017 Apr 18;89(8):4435-4443. doi: 10.1021/acs.analchem.6b03737. Epub 2017 Mar 28. 28306241 FDB022055 8280480 10104953 165853 Mary L. Snow, Roy S. Dombro, and Charlotte Ressler. Synthesis of L-cystathionine and D-allocystathionine. J. Org. Chem., 1967, 32 (1), pp 246–248 Mung D, Li L: Development of Chemical Isotope Labeling LC-MS for Milk Metabolomics: Comprehensive and Quantitative Profiling of the Amine/Phenol Submetabolome. Anal Chem. 2017 Apr 18;89(8):4435-4443. doi: 10.1021/acs.analchem.6b03737. Epub 2017 Mar 28. 28306241 Mung D, Li L: Applying quantitative metabolomics based on chemical isotope labeling LC-MS for detecting potential milk adulterant in human milk. Anal Chim Acta. 2018 Feb 25;1001:78-85. doi: 10.1016/j.aca.2017.11.019. Epub 2017 Nov 14. 29291809