1.0 2010-04-08 22:09:39 UTC 2019-11-26 03:04:57 UTC FDB011462 Cannogenol 3-[glucosyl-(1->4)-2,6-dideoxy-xylohexoside] Constituent of Corchorus olitorius (Jew's mallow). Cannogenol 3-[glucosyl-(1->4)-2,6-dideoxy-xylohexoside] is found in tea, herbs and spices, and green vegetables. (3b,5b,14b)-3,14,19-Trihydroxycard-20(22)-enolide 3-O-[b-D-glucopyranosyl-(1->4)-2,6-dideoxy-b-D-xylo-hexopyranoside] Cannogenol 3-[glucosyl-(1->4)-2,6-dideoxy-xylohexoside] Cannogenol 3-O-[b-D-glucopyranosyl-(1->4)-2,6-dideoxy-b-D-xylo-hexopyranoside] C35H54O13 682.7955 682.356441814 4-{11-hydroxy-5-[(4-hydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-2-(hydroxymethyl)-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}-2,5-dihydrofuran-2-one 4-{11-hydroxy-5-[(4-hydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-2-(hydroxymethyl)-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}-5H-furan-2-one 220710-05-4 CC1OC(CC(O)C1OC1OC(CO)C(O)C(O)C1O)OC1CCC2(CO)C(CCC3C2CCC2(C)C(CCC32O)C2=CC(=O)OC2)C1 InChI=1S/C35H54O13/c1-17-31(48-32-30(42)29(41)28(40)25(14-36)47-32)24(38)13-27(45-17)46-20-5-9-34(16-37)19(12-20)3-4-23-22(34)6-8-33(2)21(7-10-35(23,33)43)18-11-26(39)44-15-18/h11,17,19-25,27-32,36-38,40-43H,3-10,12-16H2,1-2H3 SKYFMHBUKICSBY-UHFFFAOYSA-N belongs to the class of organic compounds known as cardenolide glycosides and derivatives. Cardenolide glycosides and derivatives are compounds containing a carbohydrate glycosidically bound to the cardenolide moiety. Cardenolide glycosides and derivatives Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Steroid lactones Aliphatic heteropolycyclic compounds 14-hydroxysteroids Acetals Butenolides Carbonyl compounds Cyclic alcohols and derivatives Disaccharides Enoate esters Hydrocarbon derivatives Lactones Monocarboxylic acids and derivatives O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Steroidal glycosides Tertiary alcohols 14-hydroxysteroid 19-hydroxysteroid 2-furanone Acetal Alcohol Aliphatic heteropolycyclic compound Alpha,beta-unsaturated carboxylic ester Carbonyl group Carboxylic acid derivative Carboxylic acid ester Cardanolide-glycoside Cyclic alcohol Dihydrofuran Disaccharide Enoate ester Glycosyl compound Hydrocarbon derivative Hydroxysteroid Lactone Monocarboxylic acid or derivatives O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Primary alcohol Secondary alcohol Steroidal glycoside Tertiary alcohol logp -0.36 ALOGPS logs -3.25 ALOGPS solubility 3.85e-01 g/l ALOGPS logp 0.19 ChemAxon pka_strongest_acidic 7.18 ChemAxon pka_strongest_basic 0.27 ChemAxon iupac 4-{11-hydroxy-5-[(4-hydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-2-(hydroxymethyl)-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}-2,5-dihydrofuran-2-one ChemAxon average_mass 682.7955 ChemAxon mono_mass 682.356441814 ChemAxon smiles CC1OC(CC(O)C1OC1OC(CO)C(O)C(O)C1O)OC1CCC2(CO)C(CCC3C2CCC2(C)C(CCC32O)C2=CC(=O)OC2)C1 ChemAxon formula C35H54O13 ChemAxon inchi InChI=1S/C35H54O13/c1-17-31(48-32-30(42)29(41)28(40)25(14-36)47-32)24(38)13-27(45-17)46-20-5-9-34(16-37)19(12-20)3-4-23-22(34)6-8-33(2)21(7-10-35(23,33)43)18-11-26(39)44-15-18/h11,17,19-25,27-32,36-38,40-43H,3-10,12-16H2,1-2H3 ChemAxon inchikey SKYFMHBUKICSBY-UHFFFAOYSA-N ChemAxon polar_surface_area 204.83 ChemAxon refractivity 167.19 ChemAxon polarizability 73.31 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 12 ChemAxon donor_count 7 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 68406 Specdb::MsMs 68407 Specdb::MsMs 68408 Specdb::MsMs 126426 Specdb::MsMs 126427 Specdb::MsMs 126428 Specdb::MsMs 2368389 Specdb::MsMs 2368390 Specdb::MsMs 2368391 Specdb::MsMs 2567794 Specdb::MsMs 2567795 Specdb::MsMs 2567796 Specdb::NmrOneD 119858 Specdb::NmrOneD 119859 Specdb::NmrOneD 119860 Specdb::NmrOneD 119861 Specdb::NmrOneD 119862 Specdb::NmrOneD 119863 Specdb::NmrOneD 119864 Specdb::NmrOneD 119865 Specdb::NmrOneD 119866 Specdb::NmrOneD 119867 Specdb::NmrOneD 119868 Specdb::NmrOneD 119869 Specdb::NmrOneD 119870 Specdb::NmrOneD 119871 Specdb::NmrOneD 119872 Specdb::NmrOneD 119873 Specdb::NmrOneD 119874 Specdb::NmrOneD 119875 Specdb::NmrOneD 119876 Specdb::NmrOneD 119877 Specdb::CMs 730858 Specdb::CMs 730859 Specdb::CMs 730860 Specdb::CMs 730861 Specdb::CMs 730862 Specdb::CMs 730863 Specdb::CMs 730864 Specdb::CMs 730865 Specdb::CMs 730866 Specdb::CMs 730867 Specdb::CMs 730868 Specdb::CMs 730869 Specdb::CMs 730870 Specdb::CMs 730871 Specdb::CMs 730872 Specdb::CMs 730873 Specdb::CMs 730874 Specdb::CMs 730875 Specdb::CMs 730876 Specdb::CMs 730877 Specdb::CMs 730878 Specdb::CMs 730879 Specdb::CMs 730880 Specdb::CMs 730881 Specdb::CMs 730882 HMDB33424 #<Reference:0x000055ce31e0bd48> Black tea Type 1 Green tea Type 1 Green vegetables Unknown generic Herbal tea Type 1 Herbs and Spices Unknown generic Red tea Type 1 Tea Type 1 specific Camellia sinensis 4442