1.0 2010-04-08 22:04:48 UTC 2020-02-24 19:10:18 UTC FDB001006 Diisodityrosine Isolated from hydrolysate of cell walls of tomato cell cultures. Diisodityrosine is found in garden tomato. C36H38N4O12 718.7065 718.2486227 2-amino-3-{4-[5-(2-amino-2-carboxyethyl)-3-[5-(2-amino-2-carboxyethyl)-3-[4-(2-amino-2-carboxyethyl)phenoxy]-2-hydroxyphenyl]-2-hydroxyphenoxy]phenyl}propanoic acid 2-amino-3-{4-[5-(2-amino-2-carboxyethyl)-3-[5-(2-amino-2-carboxyethyl)-3-[4-(2-amino-2-carboxyethyl)phenoxy]-2-hydroxyphenyl]-2-hydroxyphenoxy]phenyl}propanoic acid 175889-19-7 NC(CC1=CC=C(OC2=CC(CC(N)C(O)=O)=CC(=C2O)C2=C(O)C(OC3=CC=C(CC(N)C(O)=O)C=C3)=CC(CC(N)C(O)=O)=C2)C=C1)C(O)=O InChI=1S/C36H38N4O12/c37-25(33(43)44)11-17-1-5-21(6-2-17)51-29-15-19(13-27(39)35(47)48)9-23(31(29)41)24-10-20(14-28(40)36(49)50)16-30(32(24)42)52-22-7-3-18(4-8-22)12-26(38)34(45)46/h1-10,15-16,25-28,41-42H,11-14,37-40H2,(H,43,44)(H,45,46)(H,47,48)(H,49,50) AEABCQUPKOOFQW-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 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 Phenols Phenoxy compounds Phenylalanine and derivatives Phenylpropanoic acids Tetracarboxylic acids and derivatives 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 Tetracarboxylic acid or derivatives Tyrosine or derivatives logp -2.99 ALOGPS logs -4.98 ALOGPS solubility 7.48e-03 g/l ALOGPS logp -6.6 ChemAxon pka_strongest_acidic 0.8 ChemAxon pka_strongest_basic 10.05 ChemAxon iupac 2-amino-3-{4-[5-(2-amino-2-carboxyethyl)-3-[5-(2-amino-2-carboxyethyl)-3-[4-(2-amino-2-carboxyethyl)phenoxy]-2-hydroxyphenyl]-2-hydroxyphenoxy]phenyl}propanoic acid ChemAxon average_mass 718.7065 ChemAxon mono_mass 718.2486227 ChemAxon smiles NC(CC1=CC=C(OC2=CC(CC(N)C(O)=O)=CC(=C2O)C2=C(O)C(OC3=CC=C(CC(N)C(O)=O)C=C3)=CC(CC(N)C(O)=O)=C2)C=C1)C(O)=O ChemAxon formula C36H38N4O12 ChemAxon inchi InChI=1S/C36H38N4O12/c37-25(33(43)44)11-17-1-5-21(6-2-17)51-29-15-19(13-27(39)35(47)48)9-23(31(29)41)24-10-20(14-28(40)36(49)50)16-30(32(24)42)52-22-7-3-18(4-8-22)12-26(38)34(45)46/h1-10,15-16,25-28,41-42H,11-14,37-40H2,(H,43,44)(H,45,46)(H,47,48)(H,49,50) ChemAxon inchikey AEABCQUPKOOFQW-UHFFFAOYSA-N ChemAxon polar_surface_area 312.2 ChemAxon refractivity 183.87 ChemAxon polarizability 72.82 ChemAxon rotatable_bond_count 17 ChemAxon acceptor_count 14 ChemAxon donor_count 10 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::NmrOneD 159510 Specdb::NmrOneD 159511 Specdb::NmrOneD 159512 Specdb::NmrOneD 159513 Specdb::NmrOneD 159514 Specdb::NmrOneD 159515 Specdb::NmrOneD 159516 Specdb::NmrOneD 159517 Specdb::NmrOneD 159518 Specdb::NmrOneD 159519 Specdb::NmrOneD 159520 Specdb::NmrOneD 159521 Specdb::NmrOneD 159522 Specdb::NmrOneD 159523 Specdb::NmrOneD 159524 Specdb::NmrOneD 159525 Specdb::NmrOneD 159526 Specdb::NmrOneD 159527 Specdb::NmrOneD 159528 Specdb::NmrOneD 159529 Specdb::MsMs 69702 Specdb::MsMs 69703 Specdb::MsMs 69704 Specdb::MsMs 128034 Specdb::MsMs 128035 Specdb::MsMs 128036 Specdb::MsMs 2795816 Specdb::MsMs 2795817 Specdb::MsMs 2795818 Specdb::MsMs 2887208 Specdb::MsMs 2887209 Specdb::MsMs 2887210 Specdb::CMs 64453 Specdb::CMs 759864 Specdb::CMs 759865 Specdb::CMs 759866 Specdb::CMs 759867 Specdb::CMs 759868 Specdb::CMs 759869 Specdb::CMs 759870 Specdb::CMs 759871 Specdb::CMs 759872 Specdb::CMs 759873 Specdb::CMs 759874 Specdb::CMs 759875 Specdb::CMs 759876 Specdb::CMs 759877 Specdb::CMs 759878 Specdb::CMs 759879 Specdb::CMs 759880 Specdb::CMs 759881 Specdb::CMs 759882 Specdb::CMs 759883 Specdb::CMs 759884 Specdb::CMs 759885 Specdb::CMs 759886 Specdb::CMs 759887 HMDB29798 #<Reference:0x000055ce309f3b30> Garden tomato Type 1 specific Solanum lycopersicum 4081