1.0 2010-04-08 22:11:53 UTC 2015-07-20 23:18:58 UTC FDB015505 Validamycin B Active against rice sheath blight disease and Pellicularia sasakii Antibiotic T 7545B Antibiotic T-7545-B Validamycin B C20H35NO14 513.4902 513.205754833 2-(hydroxymethyl)-6-{[2,3,5-trihydroxy-6-(hydroxymethyl)-4-{[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}cyclohexyl]oxy}oxane-3,4,5-triol 2-(hydroxymethyl)-6-{[2,3,5-trihydroxy-6-(hydroxymethyl)-4-{[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}cyclohexyl]oxy}oxane-3,4,5-triol 102583-47-1 OCC1OC(OC2C(O)C(O)C(NC3C=C(CO)C(O)C(O)C3O)C(O)C2CO)C(O)C(O)C1O InChI=1S/C20H35NO14/c22-2-5-1-7(12(27)15(30)10(5)25)21-9-11(26)6(3-23)19(17(32)14(9)29)35-20-18(33)16(31)13(28)8(4-24)34-20/h1,6-33H,2-4H2 QYKWCMVFBWGYRE-UHFFFAOYSA-N belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. O-glycosyl compounds Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aliphatic heteromonocyclic compounds 1,2-aminoalcohols Acetals Aminocyclitols Cyclohexanols Cyclohexylamines Dialkylamines Hydrocarbon derivatives Monosaccharides Organopnictogen compounds Oxacyclic compounds Oxanes Polyols Primary alcohols 1,2-aminoalcohol Acetal Alcohol Aliphatic heteromonocyclic compound Amine Aminocyclitol Aminocyclitol or derivatives Cyclic alcohol Cyclitol or derivatives Cyclohexanol Cyclohexylamine Hydrocarbon derivative Monosaccharide O-glycosyl compound Organic nitrogen compound Organoheterocyclic compound Organonitrogen compound Organopnictogen compound Oxacycle Oxane Polyol Primary alcohol Secondary alcohol Secondary aliphatic amine Secondary amine logp -2.95 ALOGPS logs -0.41 ALOGPS solubility 2.00e+02 g/l ALOGPS melting_point Mp 132-142° dec. logp -7.7 ChemAxon pka_strongest_acidic 12.08 ChemAxon pka_strongest_basic 6.88 ChemAxon iupac 2-(hydroxymethyl)-6-{[2,3,5-trihydroxy-6-(hydroxymethyl)-4-{[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}cyclohexyl]oxy}oxane-3,4,5-triol ChemAxon average_mass 513.4902 ChemAxon mono_mass 513.205754833 ChemAxon smiles OCC1OC(OC2C(O)C(O)C(NC3C=C(CO)C(O)C(O)C3O)C(O)C2CO)C(O)C(O)C1O ChemAxon formula C20H35NO14 ChemAxon inchi InChI=1S/C20H35NO14/c22-2-5-1-7(12(27)15(30)10(5)25)21-9-11(26)6(3-23)19(17(32)14(9)29)35-20-18(33)16(31)13(28)8(4-24)34-20/h1,6-33H,2-4H2 ChemAxon inchikey QYKWCMVFBWGYRE-UHFFFAOYSA-N ChemAxon polar_surface_area 273.25 ChemAxon refractivity 111.47 ChemAxon polarizability 48.88 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 15 ChemAxon donor_count 13 ChemAxon physiological_charge 1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 9591 Specdb::CMs 175767 Specdb::CMs 175768 Specdb::CMs 175769 Specdb::CMs 175770 Specdb::CMs 175771 Specdb::CMs 175772 Specdb::CMs 175773 Specdb::CMs 175774 Specdb::CMs 175775 Specdb::CMs 175776 Specdb::CMs 175777 Specdb::CMs 175778 Specdb::CMs 175779 Specdb::CMs 175780 Specdb::CMs 175781 Specdb::CMs 175782 Specdb::CMs 175783 Specdb::CMs 175784 Specdb::CMs 175785 Specdb::CMs 175786 Specdb::CMs 175787 Specdb::CMs 175788 Specdb::CMs 175789 Specdb::CMs 175790 Specdb::NmrOneD 136590 Specdb::NmrOneD 136591 Specdb::NmrOneD 136592 Specdb::NmrOneD 136593 Specdb::NmrOneD 136594 Specdb::NmrOneD 136595 Specdb::NmrOneD 136596 Specdb::NmrOneD 136597 Specdb::NmrOneD 136598 Specdb::NmrOneD 136599 Specdb::NmrOneD 136600 Specdb::NmrOneD 136601 Specdb::NmrOneD 136602 Specdb::NmrOneD 136603 Specdb::NmrOneD 136604 Specdb::NmrOneD 136605 Specdb::NmrOneD 136606 Specdb::NmrOneD 136607 Specdb::NmrOneD 136608 Specdb::NmrOneD 136609 Specdb::MsMs 63153 Specdb::MsMs 63154 Specdb::MsMs 63155 Specdb::MsMs 120057 Specdb::MsMs 120058 Specdb::MsMs 120059 Specdb::MsMs 2467928 Specdb::MsMs 2467929 Specdb::MsMs 2467930 Specdb::MsMs 2497286 Specdb::MsMs 2497287 Specdb::MsMs 2497288 HMDB36593 #<Reference:0x000055ce330d9d08>