1.0 2010-04-08 22:15:01 UTC 2019-11-26 03:18:56 UTC FDB020440 16,17-Dihydro-16a,17-dihydroxygibberellin A4 17-glucoside Constituent of rice (Oryza sativa) flower anthers. 16,17-Dihydro-16a,17-dihydroxygibberellin A4 17-glucoside is found in cereals and cereal products. 16,17-Dihydro-16a,17-dihydroxygibberellin A4 17-glucoside 16,17-Dihydro-16a,17-dihydroxygibberellin A4 17-O-b-D-glucopyranoside 16,17-Dihydro-16a,17-dihydroxygibberellin A4 17-O-b-D-glucoside C25H36O12 528.5461 528.220676616 6,12-dihydroxy-11-methyl-16-oxo-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadecane-9-carboxylic acid 6,12-dihydroxy-11-methyl-16-oxo-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadecane-9-carboxylic acid 159858-83-0 CC12C3C(C(O)=O)C45CC(CCC4C3(CCC1O)OC2=O)C(O)(COC1OC(CO)C(O)C(O)C1O)C5 InChI=1S/C25H36O12/c1-22-13(27)4-5-25(37-21(22)33)12-3-2-10-6-23(12,14(18(22)25)19(31)32)8-24(10,34)9-35-20-17(30)16(29)15(28)11(7-26)36-20/h10-18,20,26-30,34H,2-9H2,1H3,(H,31,32) XKXOQMAKWNRIFD-UHFFFAOYSA-N belongs to the class of organic compounds known as cinchona alkaloids. These are alkaloids structurally characterized by the presence of the cinchonan skeleton, which consists of a quinoline linked to an azabicyclo[2.2.2]octane moiety. Cinchona alkaloids Organic compounds Alkaloids and derivatives Cinchona alkaloids Aromatic heteropolycyclic compounds 1,2-aminoalcohols 4-quinolinemethanols Alkyl aryl ethers Anisoles Aralkylamines Aromatic alcohols Azacyclic compounds Heteroaromatic compounds Hydrocarbon derivatives Organopnictogen compounds Piperidines Pyridines and derivatives Quinuclidines Secondary alcohols Trialkylamines 1,2-aminoalcohol 4-quinolinemethanol Alcohol Alkyl aryl ether Amine Anisole Aralkylamine Aromatic alcohol Aromatic heteropolycyclic compound Azacycle Benzenoid Cinchonan-skeleton Ether Heteroaromatic compound Hydrocarbon derivative Organic nitrogen compound Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Piperidine Pyridine Quinoline Quinuclidine Secondary alcohol Tertiary aliphatic amine Tertiary amine cinchona alkaloid logp -0.97 ALOGPS logs -1.80 ALOGPS solubility 8.42e+00 g/l ALOGPS logp -2.2 ChemAxon pka_strongest_acidic 3.93 ChemAxon pka_strongest_basic -3 ChemAxon iupac 6,12-dihydroxy-11-methyl-16-oxo-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadecane-9-carboxylic acid ChemAxon average_mass 528.5461 ChemAxon mono_mass 528.220676616 ChemAxon smiles CC12C3C(C(O)=O)C45CC(CCC4C3(CCC1O)OC2=O)C(O)(COC1OC(CO)C(O)C(O)C1O)C5 ChemAxon formula C25H36O12 ChemAxon inchi InChI=1S/C25H36O12/c1-22-13(27)4-5-25(37-21(22)33)12-3-2-10-6-23(12,14(18(22)25)19(31)32)8-24(10,34)9-35-20-17(30)16(29)15(28)11(7-26)36-20/h10-18,20,26-30,34H,2-9H2,1H3,(H,31,32) ChemAxon inchikey XKXOQMAKWNRIFD-UHFFFAOYSA-N ChemAxon polar_surface_area 203.44 ChemAxon refractivity 119.94 ChemAxon polarizability 52.57 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 11 ChemAxon donor_count 7 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 23240 Specdb::CMs 46883 Specdb::MsMs 317575 Specdb::MsMs 317576 Specdb::MsMs 317577 Specdb::MsMs 364069 Specdb::MsMs 364070 Specdb::MsMs 364071 HMDB40647 #<Reference:0x000055ce3248b3a8> Breakfast cereal Type 2 specific Cereals and cereal products Unknown generic