1.0 2010-04-08 22:05:22 UTC 2018-05-28 22:13:03 UTC FDB002447 Convallatoxoloside Isolated from Convallaria majalis. Convallaria majalis is banned by the FDA from food use in the USA. Convallatoxoloside C35H54O15 714.7943 714.346271058 4-{5-[(3,4-dihydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-7,11-dihydroxy-2-(hydroxymethyl)-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}-2,5-dihydrofuran-2-one 4-{5-[(3,4-dihydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-7,11-dihydroxy-2-(hydroxymethyl)-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}-5H-furan-2-one CC1OC(OC2CCC3(CO)C4CCC5(C)C(CCC5(O)C4CCC3(O)C2)C2=CC(=O)OC2)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O InChI=1S/C35H54O15/c1-16-29(50-31-27(42)25(40)24(39)22(13-36)49-31)26(41)28(43)30(47-16)48-18-3-8-33(15-37)20-4-7-32(2)19(17-11-23(38)46-14-17)6-10-35(32,45)21(20)5-9-34(33,44)12-18/h11,16,18-22,24-31,36-37,39-45H,3-10,12-15H2,1-2H3 PHMHHZLBZSMXTG-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 5-hydroxysteroid 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 -1.45 ALOGPS logs -2.74 ALOGPS solubility 1.31e+00 g/l ALOGPS melting_point Mp 234-236° logp -1.9 ChemAxon pka_strongest_acidic 7.18 ChemAxon pka_strongest_basic 0.24 ChemAxon iupac 4-{5-[(3,4-dihydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-7,11-dihydroxy-2-(hydroxymethyl)-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}-2,5-dihydrofuran-2-one ChemAxon average_mass 714.7943 ChemAxon mono_mass 714.346271058 ChemAxon smiles CC1OC(OC2CCC3(CO)C4CCC5(C)C(CCC5(O)C4CCC3(O)C2)C2=CC(=O)OC2)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O ChemAxon formula C35H54O15 ChemAxon inchi InChI=1S/C35H54O15/c1-16-29(50-31-27(42)25(40)24(39)22(13-36)49-31)26(41)28(43)30(47-16)48-18-3-8-33(15-37)20-4-7-32(2)19(17-11-23(38)46-14-17)6-10-35(32,45)21(20)5-9-34(33,44)12-18/h11,16,18-22,24-31,36-37,39-45H,3-10,12-15H2,1-2H3 ChemAxon inchikey PHMHHZLBZSMXTG-UHFFFAOYSA-N ChemAxon polar_surface_area 245.29 ChemAxon refractivity 170.18 ChemAxon polarizability 74.91 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 14 ChemAxon donor_count 9 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 758015 Specdb::CMs 758016 Specdb::CMs 758017 Specdb::CMs 758018 Specdb::CMs 758019 Specdb::CMs 758020 Specdb::CMs 758021 Specdb::CMs 758022 Specdb::CMs 758023 Specdb::CMs 758024 Specdb::CMs 758025 Specdb::CMs 758026 Specdb::CMs 758027 Specdb::CMs 758028 Specdb::CMs 758029 Specdb::CMs 758030 Specdb::CMs 758031 Specdb::CMs 758032 Specdb::CMs 758033 Specdb::CMs 758034 Specdb::CMs 758035 Specdb::CMs 758036 Specdb::CMs 758037 Specdb::CMs 758038 Specdb::CMs 758039 Specdb::MsMs 92283 Specdb::MsMs 92284 Specdb::MsMs 92285 Specdb::MsMs 155874 Specdb::MsMs 155875 Specdb::MsMs 155876 Specdb::MsMs 2746609 Specdb::MsMs 2746610 Specdb::MsMs 2746611 Specdb::MsMs 2932275 Specdb::MsMs 2932276 Specdb::MsMs 2932277 Specdb::NmrOneD 110438 Specdb::NmrOneD 110439 Specdb::NmrOneD 110440 Specdb::NmrOneD 110441 Specdb::NmrOneD 110442 Specdb::NmrOneD 110443 Specdb::NmrOneD 110444 Specdb::NmrOneD 110445 Specdb::NmrOneD 110446 Specdb::NmrOneD 110447 Specdb::NmrOneD 110448 Specdb::NmrOneD 110449 Specdb::NmrOneD 110450 Specdb::NmrOneD 110451 Specdb::NmrOneD 110452 Specdb::NmrOneD 110453 Specdb::NmrOneD 110454 Specdb::NmrOneD 110455 Specdb::NmrOneD 110456 Specdb::NmrOneD 110457 HMDB30076 #<Reference:0x000055ce318d35b0>