1.0 2010-04-08 22:15:06 UTC 2018-05-29 01:47:09 UTC FDB020554 Polypodoside B Constituent of the rhizomes of the licorice fern (Polypodium glycyrrhiza). Natural sweetener, 600 times sweeter than sucrose (as mixture with Polypodoside C) Polypodoside B C39H62O13 738.9018 738.41904207 2,15-dimethyl-14-(1-{5-methyl-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}ethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-8-one 2,15-dimethyl-14-(1-{5-methyl-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}ethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-8-one 120015-16-9 CC(C1CCC2C3=CC(=O)C4CC(CCC4(C)C3CCC12C)OC1OC(CO)C(O)C(O)C1O)C1CCC(C)C(OC2OC(C)C(O)C(O)C2O)O1 InChI=1S/C39H62O13/c1-17-6-9-27(50-35(17)52-36-33(46)31(44)29(42)19(3)48-36)18(2)22-7-8-23-21-15-26(41)25-14-20(10-12-39(25,5)24(21)11-13-38(22,23)4)49-37-34(47)32(45)30(43)28(16-40)51-37/h15,17-20,22-25,27-37,40,42-47H,6-14,16H2,1-5H3 DMRIOWKDQLGGAP-UHFFFAOYSA-N belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. Steroidal glycosides Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal glycosides Aliphatic heteropolycyclic compounds 6-oxosteroids Acetals Cholestane steroids Cyclohexenones Delta-7-steroids Diterpene glycosides Diterpenoids Ecdysteroids Hydrocarbon derivatives Monosaccharides O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols 6-oxosteroid Acetal Alcohol Aliphatic heteropolycyclic compound Carbonyl group Cholestane-skeleton Cyclohexenone Delta-7-steroid Diterpene glycoside Diterpenoid Ecdysteroid Glycosyl compound Hydrocarbon derivative Ketone Monosaccharide O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Oxosteroid Polyol Primary alcohol Secondary alcohol Steroidal glycoside Terpene glycoside logp 0.87 ALOGPS logs -3.66 ALOGPS solubility 1.63e-01 g/l ALOGPS logp 2.07 ChemAxon pka_strongest_acidic 11.91 ChemAxon pka_strongest_basic -3 ChemAxon iupac 2,15-dimethyl-14-(1-{5-methyl-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}ethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-8-one ChemAxon average_mass 738.9018 ChemAxon mono_mass 738.41904207 ChemAxon smiles CC(C1CCC2C3=CC(=O)C4CC(CCC4(C)C3CCC12C)OC1OC(CO)C(O)C(O)C1O)C1CCC(C)C(OC2OC(C)C(O)C(O)C2O)O1 ChemAxon formula C39H62O13 ChemAxon inchi InChI=1S/C39H62O13/c1-17-6-9-27(50-35(17)52-36-33(46)31(44)29(42)19(3)48-36)18(2)22-7-8-23-21-15-26(41)25-14-20(10-12-39(25,5)24(21)11-13-38(22,23)4)49-37-34(47)32(45)30(43)28(16-40)51-37/h15,17-20,22-25,27-37,40,42-47H,6-14,16H2,1-5H3 ChemAxon inchikey DMRIOWKDQLGGAP-UHFFFAOYSA-N ChemAxon polar_surface_area 204.83 ChemAxon refractivity 185.56 ChemAxon polarizability 80.92 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 13 ChemAxon donor_count 7 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 295897 Specdb::MsMs 295898 Specdb::MsMs 295899 Specdb::MsMs 337060 Specdb::MsMs 337061 Specdb::MsMs 337062 Specdb::MsMs 3054671 Specdb::MsMs 3054672 Specdb::MsMs 3054673 Specdb::MsMs 3115956 Specdb::MsMs 3115957 Specdb::MsMs 3115958 Specdb::CMs 768844 Specdb::CMs 768845 Specdb::CMs 768846 Specdb::CMs 768847 Specdb::CMs 768848 Specdb::CMs 768849 Specdb::CMs 768850 Specdb::CMs 768851 Specdb::CMs 768852 Specdb::CMs 768853 Specdb::CMs 768854 Specdb::CMs 768855 Specdb::CMs 768856 Specdb::CMs 768857 Specdb::CMs 768858 Specdb::CMs 768859 Specdb::CMs 768860 Specdb::CMs 768861 Specdb::CMs 768862 Specdb::CMs 768863 Specdb::CMs 768864 Specdb::CMs 768865 Specdb::CMs 768866 Specdb::CMs 768867 Specdb::CMs 768868 HMDB40744 #<Reference:0x000055ce31e24c80>