1.0 2010-04-08 22:11:34 UTC 2025-11-19 00:51:09 UTC FDB014948 Kanokoside D Constituent of Valeriana officinalis (valerian) root. Kanokoside D is found in tea and herbs and spices. Kanokoside D C27H44O16 624.6287 624.26293536 6-hydroxy-7-(hydroxymethyl)-4-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-1-yl 3-methylbutanoate 6-hydroxy-7-(hydroxymethyl)-4-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-1-yl 3-methylbutanoate 64703-88-4 CC(C)CC(=O)OC1OC=C(COC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)C2CC(O)C(CO)C12 InChI=1S/C27H44O16/c1-10(2)3-17(31)43-25-18-12(4-14(30)13(18)5-28)11(7-38-25)8-39-26-24(37)22(35)20(33)16(42-26)9-40-27-23(36)21(34)19(32)15(6-29)41-27/h7,10,12-16,18-30,32-37H,3-6,8-9H2,1-2H3 AKTRFOPOAKDICT-UHFFFAOYSA-N belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone. Terpene glycosides Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene glycosides Aliphatic heteropolycyclic compounds Acetals Bicyclic monoterpenoids Carbonyl compounds Carboxylic acid esters Cyclic alcohols and derivatives Disaccharides Fatty acid esters Hydrocarbon derivatives Iridoids and derivatives Monocarboxylic acids and derivatives O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Acetal Alcohol Aliphatic heteropolycyclic compound Bicyclic monoterpenoid Carbonyl group Carboxylic acid derivative Carboxylic acid ester Cyclic alcohol Disaccharide Fatty acid ester Fatty acyl Glycosyl compound Hydrocarbon derivative Iridoid-skeleton Monocarboxylic acid or derivatives Monoterpenoid O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Primary alcohol Secondary alcohol Terpene glycoside logp -1.81 ALOGPS logs -1.67 ALOGPS solubility 1.35e+01 g/l ALOGPS melting_point Mp 179-181° (nona-Ac) logp -4 ChemAxon pka_strongest_acidic 11.91 ChemAxon pka_strongest_basic -2.9 ChemAxon iupac 6-hydroxy-7-(hydroxymethyl)-4-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-1-yl 3-methylbutanoate ChemAxon average_mass 624.6287 ChemAxon mono_mass 624.26293536 ChemAxon smiles CC(C)CC(=O)OC1OC=C(COC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)C2CC(O)C(CO)C12 ChemAxon formula C27H44O16 ChemAxon inchi InChI=1S/C27H44O16/c1-10(2)3-17(31)43-25-18-12(4-14(30)13(18)5-28)11(7-38-25)8-39-26-24(37)22(35)20(33)16(42-26)9-40-27-23(36)21(34)19(32)15(6-29)41-27/h7,10,12-16,18-30,32-37H,3-6,8-9H2,1-2H3 ChemAxon inchikey AKTRFOPOAKDICT-UHFFFAOYSA-N ChemAxon polar_surface_area 254.52 ChemAxon refractivity 139.93 ChemAxon polarizability 63.44 ChemAxon rotatable_bond_count 12 ChemAxon acceptor_count 15 ChemAxon donor_count 9 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::NmrOneD 133678 Specdb::NmrOneD 133679 Specdb::NmrOneD 133680 Specdb::NmrOneD 133681 Specdb::NmrOneD 133682 Specdb::NmrOneD 133683 Specdb::NmrOneD 133684 Specdb::NmrOneD 133685 Specdb::NmrOneD 133686 Specdb::NmrOneD 133687 Specdb::NmrOneD 133688 Specdb::NmrOneD 133689 Specdb::NmrOneD 133690 Specdb::NmrOneD 133691 Specdb::NmrOneD 133692 Specdb::NmrOneD 133693 Specdb::NmrOneD 133694 Specdb::NmrOneD 133695 Specdb::NmrOneD 133696 Specdb::NmrOneD 133697 Specdb::MsMs 108702 Specdb::MsMs 108703 Specdb::MsMs 108704 Specdb::MsMs 175986 Specdb::MsMs 175987 Specdb::MsMs 175988 Specdb::MsMs 2453185 Specdb::MsMs 2453186 Specdb::MsMs 2453187 Specdb::MsMs 2482609 Specdb::MsMs 2482610 Specdb::MsMs 2482611 Specdb::CMs 9751 Specdb::CMs 44728 Specdb::CMs 560387 Specdb::CMs 560388 Specdb::CMs 560389 Specdb::CMs 560390 Specdb::CMs 560391 Specdb::CMs 560392 Specdb::CMs 560393 Specdb::CMs 560394 Specdb::CMs 560395 Specdb::CMs 560396 Specdb::CMs 560397 Specdb::CMs 560398 Specdb::CMs 560399 Specdb::CMs 560400 Specdb::CMs 560401 Specdb::CMs 560402 Specdb::CMs 560403 Specdb::CMs 560404 Specdb::CMs 560405 Specdb::CMs 560406 Specdb::CMs 560407 Specdb::CMs 560408 Specdb::CMs 560409 HMDB36105 #<Reference:0x000055ce32b16150> Black tea Type 1 Green tea Type 1 Herbal tea Type 1 Herbs and Spices Unknown generic Red tea Type 1 Tea Type 1 specific Camellia sinensis 4442