1.0 2010-04-08 22:11:13 UTC 2025-11-19 00:45:39 UTC FDB014343 Kanokoside A Constituent of Valeriana officinalis (valerian) root. Kanokoside A is found in tea, fats and oils, and herbs and spices. C21H32O12 476.4716 476.189376488 5-hydroxy-5-(hydroxymethyl)-10-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-3,8-dioxatricyclo[4.4.0.0²,⁴]dec-9-en-7-yl 3-methylbutanoate 5-hydroxy-5-(hydroxymethyl)-10-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-3,8-dioxatricyclo[4.4.0.0²,⁴]dec-9-en-7-yl 3-methylbutanoate 64703-85-1 CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O)C(O)C2O)C2C3OC3C(O)(CO)C12 InChI=1S/C21H32O12/c1-8(2)3-11(24)32-19-13-12(17-18(33-17)21(13,28)7-23)9(5-29-19)6-30-20-16(27)15(26)14(25)10(4-22)31-20/h5,8,10,12-20,22-23,25-28H,3-4,6-7H2,1-2H3 CHSDMOZSQFIUGK-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 heteropolycyclic compounds Acetals Carbonyl compounds Carboxylic acid esters Cyclic alcohols and derivatives Dialkyl ethers Epoxides Fatty acid esters Hexoses Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Tertiary alcohols Acetal Alcohol Aliphatic heteropolycyclic compound Carbonyl group Carboxylic acid derivative Carboxylic acid ester Cyclic alcohol Dialkyl ether Ether Fatty acid ester Fatty acyl Hexose monosaccharide Hydrocarbon derivative Monocarboxylic acid or derivatives Monosaccharide O-glycosyl compound Organic oxide Organoheterocyclic compound Oxacycle Oxane Oxirane Polyol Primary alcohol Secondary alcohol Tertiary alcohol logp -1.38 ALOGPS logs -1.46 ALOGPS solubility 1.66e+01 g/l ALOGPS melting_point Mp 58-62° (as penta-Ac) logp -2.6 ChemAxon pka_strongest_acidic 12.07 ChemAxon pka_strongest_basic -3 ChemAxon iupac 5-hydroxy-5-(hydroxymethyl)-10-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-3,8-dioxatricyclo[4.4.0.0²,⁴]dec-9-en-7-yl 3-methylbutanoate ChemAxon average_mass 476.4716 ChemAxon mono_mass 476.189376488 ChemAxon smiles CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O)C(O)C2O)C2C3OC3C(O)(CO)C12 ChemAxon formula C21H32O12 ChemAxon inchi InChI=1S/C21H32O12/c1-8(2)3-11(24)32-19-13-12(17-18(33-17)21(13,28)7-23)9(5-29-19)6-30-20-16(27)15(26)14(25)10(4-22)31-20/h5,8,10,12-20,22-23,25-28H,3-4,6-7H2,1-2H3 ChemAxon inchikey CHSDMOZSQFIUGK-UHFFFAOYSA-N ChemAxon polar_surface_area 187.9 ChemAxon refractivity 106.18 ChemAxon polarizability 46.7 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 11 ChemAxon donor_count 6 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 25600 Specdb::CMs 44467 Specdb::CMs 175177 Specdb::NmrOneD 132258 Specdb::NmrOneD 132259 Specdb::NmrOneD 132260 Specdb::NmrOneD 132261 Specdb::NmrOneD 132262 Specdb::NmrOneD 132263 Specdb::NmrOneD 132264 Specdb::NmrOneD 132265 Specdb::NmrOneD 132266 Specdb::NmrOneD 132267 Specdb::NmrOneD 132268 Specdb::NmrOneD 132269 Specdb::NmrOneD 132270 Specdb::NmrOneD 132271 Specdb::NmrOneD 132272 Specdb::NmrOneD 132273 Specdb::NmrOneD 132274 Specdb::NmrOneD 132275 Specdb::NmrOneD 132276 Specdb::NmrOneD 132277 Specdb::MsMs 8120 Specdb::MsMs 8121 Specdb::MsMs 8122 Specdb::MsMs 14792 Specdb::MsMs 14793 Specdb::MsMs 14794 Specdb::MsMs 2307462 Specdb::MsMs 2307463 Specdb::MsMs 2307464 Specdb::MsMs 2654636 Specdb::MsMs 2654637 Specdb::MsMs 2654638 HMDB35635 #<Reference:0x000055ce31cfa2d8> Black tea Type 1 Fats and oils Unknown generic Green tea Type 1 Herbal tea Type 1 Herbs and Spices Unknown generic Red tea Type 1 Tea Type 1 specific Camellia sinensis 4442