1.0 2010-04-08 22:04:55 UTC 2018-05-28 22:10:09 UTC FDB001301 Glucoconvallatoxoloside Isolated from Convallaria majalis. Convallaria majalis is banned by the FDA from food use in the USA. Glucoconvallatoxoloside C41H64O20 876.9349 876.399094488 4-{5-[(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-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-[(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-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(OC2OC(CO)C(O)C(O)C2O)C(O)C1O InChI=1S/C41H64O20/c1-17-33(60-37-32(52)29(49)34(24(14-43)59-37)61-36-30(50)27(47)26(46)23(13-42)58-36)28(48)31(51)35(56-17)57-19-3-8-39(16-44)21-4-7-38(2)20(18-11-25(45)55-15-18)6-10-41(38,54)22(21)5-9-40(39,53)12-19/h11,17,19-24,26-37,42-44,46-54H,3-10,12-16H2,1-2H3 MJMGVGSJSVKKJC-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 Hydrocarbon derivatives Lactones Monocarboxylic acids and derivatives O-glycosyl compounds Oligosaccharides 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 Hydrocarbon derivative Hydroxysteroid Lactone Monocarboxylic acid or derivatives O-glycosyl compound Oligosaccharide Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Primary alcohol Secondary alcohol Steroidal glycoside Tertiary alcohol logp -1.53 ALOGPS logs -2.46 ALOGPS solubility 3.03e+00 g/l ALOGPS logp -3.7 ChemAxon pka_strongest_acidic 7.18 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac 4-{5-[(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-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 876.9349 ChemAxon mono_mass 876.399094488 ChemAxon smiles CC1OC(OC2CCC3(CO)C4CCC5(C)C(CCC5(O)C4CCC3(O)C2)C2=CC(=O)OC2)C(O)C(O)C1OC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O ChemAxon formula C41H64O20 ChemAxon inchi InChI=1S/C41H64O20/c1-17-33(60-37-32(52)29(49)34(24(14-43)59-37)61-36-30(50)27(47)26(46)23(13-42)58-36)28(48)31(51)35(56-17)57-19-3-8-39(16-44)21-4-7-38(2)20(18-11-25(45)55-15-18)6-10-41(38,54)22(21)5-9-40(39,53)12-19/h11,17,19-24,26-37,42-44,46-54H,3-10,12-16H2,1-2H3 ChemAxon inchikey MJMGVGSJSVKKJC-UHFFFAOYSA-N ChemAxon polar_surface_area 324.44 ChemAxon refractivity 202.6 ChemAxon polarizability 90 ChemAxon rotatable_bond_count 10 ChemAxon acceptor_count 19 ChemAxon donor_count 12 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 100512 Specdb::MsMs 100513 Specdb::MsMs 100514 Specdb::MsMs 165858 Specdb::MsMs 165859 Specdb::MsMs 165860 Specdb::MsMs 2426899 Specdb::MsMs 2426900 Specdb::MsMs 2426901 Specdb::MsMs 2511834 Specdb::MsMs 2511835 Specdb::MsMs 2511836 Specdb::NmrOneD 16802 Specdb::NmrOneD 16803 Specdb::NmrOneD 16804 Specdb::NmrOneD 16805 Specdb::NmrOneD 16806 Specdb::NmrOneD 16807 Specdb::NmrOneD 16808 Specdb::NmrOneD 16809 Specdb::NmrOneD 16810 Specdb::NmrOneD 16811 Specdb::NmrOneD 16812 Specdb::NmrOneD 16813 Specdb::NmrOneD 16814 Specdb::NmrOneD 16815 Specdb::NmrOneD 16816 Specdb::NmrOneD 16817 Specdb::NmrOneD 16818 Specdb::NmrOneD 16819 Specdb::NmrOneD 16820 Specdb::NmrOneD 16821 HMDB30010 #<Reference:0x000055ce32d05588>