1.0 2010-04-08 22:15:05 UTC 2025-11-19 02:32:20 UTC FDB020519 Scorzoside Constituent of Scorzonera hispanica (scorzonera). Scorzoside is found in coffee and coffee products and root vegetables. 11beta,13-Dihydroglucozaluzanin C Scorzoside C21H30O8 410.4581 410.194067936 3-methyl-6,9-dimethylidene-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-dodecahydroazuleno[4,5-b]furan-2-one 3-methyl-6,9-dimethylidene-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-octahydro-3H-azuleno[4,5-b]furan-2-one 106009-45-4 CC1C2CC(OC3OC(CO)C(O)C(O)C3O)C(=C)C3CCC(=C)C3C2OC1=O InChI=1S/C21H30O8/c1-8-4-5-11-9(2)13(6-12-10(3)20(26)29-19(12)15(8)11)27-21-18(25)17(24)16(23)14(7-22)28-21/h10-19,21-25H,1-2,4-7H2,3H3 RCMFOCNCKTYXQN-UHFFFAOYSA-N belongs to the class of organic compounds known as guaianolides and derivatives. These are diterpene lactones with a structure characterized by the presence of a gamma-lactone fused to a guaiane, forming 3,6,9-trimethyl-azuleno[4,5-b]furan-2-one or a derivative. Guaianolides and derivatives Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene lactones Aliphatic heteropolycyclic compounds Acetals Carbonyl compounds Carboxylic acid esters Gamma butyrolactones Guaianes Hexoses Hydrocarbon derivatives Monocarboxylic acids and derivatives O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Terpene glycosides Tetrahydrofurans Acetal Alcohol Aliphatic heteropolycyclic compound Carbonyl group Carboxylic acid derivative Carboxylic acid ester Gamma butyrolactone Glycosyl compound Guaiane sesquiterpenoid Guaianolide-skeleton Hexose monosaccharide Hydrocarbon derivative 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 Sesquiterpenoid Terpene glycoside Tetrahydrofuran logp -0.32 ALOGPS logs -1.63 ALOGPS solubility 9.53e+00 g/l ALOGPS melting_point Mp 95-97° logp -0.068 ChemAxon pka_strongest_acidic 12.21 ChemAxon pka_strongest_basic -3 ChemAxon iupac 3-methyl-6,9-dimethylidene-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-dodecahydroazuleno[4,5-b]furan-2-one ChemAxon average_mass 410.4581 ChemAxon mono_mass 410.194067936 ChemAxon smiles CC1C2CC(OC3OC(CO)C(O)C(O)C3O)C(=C)C3CCC(=C)C3C2OC1=O ChemAxon formula C21H30O8 ChemAxon inchi InChI=1S/C21H30O8/c1-8-4-5-11-9(2)13(6-12-10(3)20(26)29-19(12)15(8)11)27-21-18(25)17(24)16(23)14(7-22)28-21/h10-19,21-25H,1-2,4-7H2,3H3 ChemAxon inchikey RCMFOCNCKTYXQN-UHFFFAOYSA-N ChemAxon polar_surface_area 125.68 ChemAxon refractivity 100.1 ChemAxon polarizability 42.67 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 7 ChemAxon donor_count 4 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 19893 Specdb::CMs 46922 Specdb::CMs 164134 Specdb::NmrOneD 43002 Specdb::NmrOneD 43003 Specdb::NmrOneD 43004 Specdb::NmrOneD 43005 Specdb::NmrOneD 43006 Specdb::NmrOneD 43007 Specdb::NmrOneD 43008 Specdb::NmrOneD 43009 Specdb::NmrOneD 43010 Specdb::NmrOneD 43011 Specdb::NmrOneD 43012 Specdb::NmrOneD 43013 Specdb::NmrOneD 43014 Specdb::NmrOneD 43015 Specdb::NmrOneD 43016 Specdb::NmrOneD 43017 Specdb::NmrOneD 43018 Specdb::NmrOneD 43019 Specdb::NmrOneD 43020 Specdb::NmrOneD 43021 Specdb::MsMs 310306 Specdb::MsMs 310307 Specdb::MsMs 310308 Specdb::MsMs 354967 Specdb::MsMs 354968 Specdb::MsMs 354969 Specdb::MsMs 2818569 Specdb::MsMs 2818570 Specdb::MsMs 2818571 Specdb::MsMs 2889901 Specdb::MsMs 2889902 Specdb::MsMs 2889903 HMDB40713 #<Reference:0x000055ce31d21428> Arabica coffee Type 1 specific Coffea arabica 13443 Coffee and coffee products Unknown generic Robusta coffee Type 1 specific Coffea canephora 49390 Root vegetables Unknown generic