1.0 2010-04-08 22:10:12 UTC 2018-05-28 23:37:16 UTC FDB012486 Convallatoxol Isolated from Convallaria majalis. Convallaria majalis is banned by the FDA from food use in the USA. Convallatoxol Mannopyranoside, strophanthidol-3 6-deoxy-, alpha-L- Perconval C29H44O10 552.6537 552.293447628 4-[7,11-dihydroxy-2-(hydroxymethyl)-15-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-2,5-dihydrofuran-2-one convallotoxol 29336-13-8 CC1OC(OC2CCC3(CO)C4CCC5(C)C(CCC5(O)C4CCC3(O)C2)C2=CC(=O)OC2)C(O)C(O)C1O InChI=1S/C29H44O10/c1-15-22(32)23(33)24(34)25(38-15)39-17-3-8-27(14-30)19-4-7-26(2)18(16-11-21(31)37-13-16)6-10-29(26,36)20(19)5-9-28(27,35)12-17/h11,15,17-20,22-25,30,32-36H,3-10,12-14H2,1-2H3 UQEKVLJMBGSQGS-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 Enoate esters Hexoses 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 Enoate ester Glycosyl compound Hexose monosaccharide Hydrocarbon derivative Hydroxysteroid Lactone Monocarboxylic acid or derivatives Monosaccharide O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Primary alcohol Secondary alcohol Steroidal glycoside Tertiary alcohol logp -0.34 ALOGPS logs -2.96 ALOGPS solubility 6.09e-01 g/l ALOGPS melting_point Mp 170-172° logp -0.17 ChemAxon pka_strongest_acidic 7.18 ChemAxon pka_strongest_basic 0.24 ChemAxon iupac 4-[7,11-dihydroxy-2-(hydroxymethyl)-15-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-2,5-dihydrofuran-2-one ChemAxon average_mass 552.6537 ChemAxon mono_mass 552.293447628 ChemAxon smiles CC1OC(OC2CCC3(CO)C4CCC5(C)C(CCC5(O)C4CCC3(O)C2)C2=CC(=O)OC2)C(O)C(O)C1O ChemAxon formula C29H44O10 ChemAxon inchi InChI=1S/C29H44O10/c1-15-22(32)23(33)24(34)25(38-15)39-17-3-8-27(14-30)19-4-7-26(2)18(16-11-21(31)37-13-16)6-10-29(26,36)20(19)5-9-28(27,35)12-17/h11,15,17-20,22-25,30,32-36H,3-10,12-14H2,1-2H3 ChemAxon inchikey UQEKVLJMBGSQGS-UHFFFAOYSA-N ChemAxon polar_surface_area 166.14 ChemAxon refractivity 137.77 ChemAxon polarizability 59.67 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 9 ChemAxon donor_count 6 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 8498 Specdb::MsMs 8499 Specdb::MsMs 8500 Specdb::MsMs 12395 Specdb::MsMs 12396 Specdb::MsMs 12397 Specdb::MsMs 15170 Specdb::MsMs 15171 Specdb::MsMs 15172 Specdb::MsMs 19067 Specdb::MsMs 19068 Specdb::MsMs 19069 Specdb::MsMs 2832657 Specdb::MsMs 2832658 Specdb::MsMs 2832659 Specdb::MsMs 2850307 Specdb::MsMs 2850308 Specdb::MsMs 2850309 Specdb::CMs 16462 Specdb::CMs 281788 Specdb::CMs 337261 Specdb::CMs 337262 Specdb::CMs 337263 Specdb::CMs 337264 Specdb::CMs 337265 Specdb::CMs 337266 Specdb::CMs 337267 Specdb::CMs 337268 Specdb::CMs 337269 Specdb::CMs 337270 Specdb::CMs 337271 Specdb::CMs 337272 Specdb::CMs 337273 Specdb::CMs 337274 Specdb::CMs 337275 Specdb::CMs 337276 Specdb::CMs 337277 Specdb::CMs 337278 Specdb::CMs 337279 Specdb::CMs 337280 Specdb::CMs 337281 Specdb::CMs 337282 Specdb::CMs 337283 Specdb::NmrOneD 123138 Specdb::NmrOneD 123139 Specdb::NmrOneD 123140 Specdb::NmrOneD 123141 Specdb::NmrOneD 123142 Specdb::NmrOneD 123143 Specdb::NmrOneD 123144 Specdb::NmrOneD 123145 Specdb::NmrOneD 123146 Specdb::NmrOneD 123147 Specdb::NmrOneD 123148 Specdb::NmrOneD 123149 Specdb::NmrOneD 123150 Specdb::NmrOneD 123151 Specdb::NmrOneD 123152 Specdb::NmrOneD 123153 Specdb::NmrOneD 123154 Specdb::NmrOneD 123155 Specdb::NmrOneD 123156 Specdb::NmrOneD 123157 HMDB33828 #<Reference:0x000055ce3022d310>