1.0 2010-04-08 22:15:04 UTC 2019-11-26 03:19:02 UTC FDB020505 Pulcherosine Found in the primary cell walls of tomato cell cultures 5-(4''-(2-Carboxy-2-aminoethyl)phenoxy)-3,3'-dityrosine 5-[4-(2-Amino-2-carboxyethyl)phenoxy]-3,3'-dityrosine C27H29N3O9 539.5339 539.190379541 2-amino-3-{4-[5-(2-amino-2-carboxyethyl)-3-[5-(2-amino-2-carboxyethyl)-2-hydroxyphenyl]-2-hydroxyphenoxy]phenyl}propanoic acid 2-amino-3-{4-[5-(2-amino-2-carboxyethyl)-3-[5-(2-amino-2-carboxyethyl)-2-hydroxyphenyl]-2-hydroxyphenoxy]phenyl}propanoic acid 126723-16-8 NC(CC1=CC=C(OC2=CC(CC(N)C(O)=O)=CC(=C2O)C2=C(O)C=CC(CC(N)C(O)=O)=C2)C=C1)C(O)=O InChI=1S/C27H29N3O9/c28-19(25(33)34)9-13-1-4-16(5-2-13)39-23-12-15(11-21(30)27(37)38)8-18(24(23)32)17-7-14(3-6-22(17)31)10-20(29)26(35)36/h1-8,12,19-21,31-32H,9-11,28-30H2,(H,33,34)(H,35,36)(H,37,38) YLKSMWKXSSBSNR-UHFFFAOYSA-N belongs to the class of organic compounds known as tyrosine and derivatives. Tyrosine and derivatives are compounds containing tyrosine or a derivative thereof resulting from reaction of tyrosine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Tyrosine and derivatives Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Aromatic homomonocyclic compounds 1-hydroxy-2-unsubstituted benzenoids Alpha amino acids Amino acids Amphetamines and derivatives Aralkylamines Biphenyls and derivatives Carbonyl compounds Carboxylic acids Diarylethers Diphenylethers Hydrocarbon derivatives Lignans, neolignans and related compounds Monoalkylamines Organic oxides Organopnictogen compounds Phenol ethers Phenoxy compounds Phenylalanine and derivatives Phenylpropanoic acids Tricarboxylic acids and derivatives 1-hydroxy-2-unsubstituted benzenoid 3-phenylpropanoic-acid Alpha-amino acid Amine Amino acid Amphetamine or derivatives Aralkylamine Aromatic homomonocyclic compound Benzenoid Biphenyl Carbonyl group Carboxylic acid Diaryl ether Diphenylether Ether Hydrocarbon derivative Monocyclic benzene moiety Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Oxyneolignan skeleton Phenol Phenol ether Phenoxy compound Phenylalanine or derivatives Primary aliphatic amine Primary amine Tricarboxylic acid or derivatives Tyrosine or derivatives logp -3.10 ALOGPS logs -4.73 ALOGPS solubility 9.99e-03 g/l ALOGPS logp -5 ChemAxon pka_strongest_acidic 1.06 ChemAxon pka_strongest_basic 10.02 ChemAxon iupac 2-amino-3-{4-[5-(2-amino-2-carboxyethyl)-3-[5-(2-amino-2-carboxyethyl)-2-hydroxyphenyl]-2-hydroxyphenoxy]phenyl}propanoic acid ChemAxon average_mass 539.5339 ChemAxon mono_mass 539.190379541 ChemAxon smiles NC(CC1=CC=C(OC2=CC(CC(N)C(O)=O)=CC(=C2O)C2=C(O)C=CC(CC(N)C(O)=O)=C2)C=C1)C(O)=O ChemAxon formula C27H29N3O9 ChemAxon inchi InChI=1S/C27H29N3O9/c28-19(25(33)34)9-13-1-4-16(5-2-13)39-23-12-15(11-21(30)27(37)38)8-18(24(23)32)17-7-14(3-6-22(17)31)10-20(29)26(35)36/h1-8,12,19-21,31-32H,9-11,28-30H2,(H,33,34)(H,35,36)(H,37,38) ChemAxon inchikey YLKSMWKXSSBSNR-UHFFFAOYSA-N ChemAxon polar_surface_area 239.65 ChemAxon refractivity 138.57 ChemAxon polarizability 54.71 ChemAxon rotatable_bond_count 12 ChemAxon acceptor_count 11 ChemAxon donor_count 8 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 22901 Specdb::CMs 46916 Specdb::CMs 259895 Specdb::CMs 259896 Specdb::CMs 259897 Specdb::CMs 259898 Specdb::CMs 259899 Specdb::CMs 259900 Specdb::CMs 259901 Specdb::CMs 259902 Specdb::CMs 259903 Specdb::CMs 259904 Specdb::CMs 259905 Specdb::CMs 259906 Specdb::CMs 259907 Specdb::CMs 259908 Specdb::CMs 259909 Specdb::CMs 259910 Specdb::CMs 259911 Specdb::CMs 259912 Specdb::CMs 259913 Specdb::CMs 259914 Specdb::CMs 259915 Specdb::CMs 259916 Specdb::CMs 259917 Specdb::NmrOneD 42942 Specdb::NmrOneD 42943 Specdb::NmrOneD 42944 Specdb::NmrOneD 42945 Specdb::NmrOneD 42946 Specdb::NmrOneD 42947 Specdb::NmrOneD 42948 Specdb::NmrOneD 42949 Specdb::NmrOneD 42950 Specdb::NmrOneD 42951 Specdb::NmrOneD 42952 Specdb::NmrOneD 42953 Specdb::NmrOneD 42954 Specdb::NmrOneD 42955 Specdb::NmrOneD 42956 Specdb::NmrOneD 42957 Specdb::NmrOneD 42958 Specdb::NmrOneD 42959 Specdb::NmrOneD 42960 Specdb::NmrOneD 42961 Specdb::MsMs 316828 Specdb::MsMs 316829 Specdb::MsMs 316830 Specdb::MsMs 363196 Specdb::MsMs 363197 Specdb::MsMs 363198 Specdb::MsMs 2301594 Specdb::MsMs 2301595 Specdb::MsMs 2301596 Specdb::MsMs 3063949 Specdb::MsMs 3063950 Specdb::MsMs 3063951 HMDB40703 #<Reference:0x000055ce307361e0> Herbs and Spices Unknown generic