1.0 2010-04-08 22:13:31 UTC 2019-11-26 03:15:44 UTC FDB018126 Scorzonoside Constituent of Scorzonera hispanica (scorzonera). Scorzonoside is found in coffee and coffee products and root vegetables. (-)-Scorzonoside Scorzonoside C27H34O12 550.5517 550.205026552 2-(hydroxymethyl)-6-{4-[3-(hydroxymethyl)-5-[(1E)-3-hydroxyprop-1-en-1-yl]-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2,6-dimethoxyphenoxy}oxane-3,4,5-triol 2-(hydroxymethyl)-6-{4-[3-(hydroxymethyl)-5-[(1E)-3-hydroxyprop-1-en-1-yl]-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2,6-dimethoxyphenoxy}oxane-3,4,5-triol 217650-81-2 COC1=CC(\C=C\CO)=CC2=C1OC(C2CO)C1=CC(OC)=C(OC2OC(CO)C(O)C(O)C2O)C(OC)=C1 InChI=1S/C27H34O12/c1-34-17-8-13(5-4-6-28)7-15-16(11-29)24(38-25(15)17)14-9-18(35-2)26(19(10-14)36-3)39-27-23(33)22(32)21(31)20(12-30)37-27/h4-5,7-10,16,20-24,27-33H,6,11-12H2,1-3H3/b5-4+ MQDDAWSOEYTMBZ-SNAWJCMRSA-N belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. 2-arylbenzofuran flavonoids Organic compounds Phenylpropanoids and polyketides 2-arylbenzofuran flavonoids Aromatic heteropolycyclic compounds Acetals Alkyl aryl ethers Anisoles Benzofurans Coumarans Dimethoxybenzenes Hydrocarbon derivatives Lignan glycosides Monosaccharides O-glycosyl compounds Oxacyclic compounds Oxanes Phenolic glycosides Phenoxy compounds Polyols Primary alcohols Secondary alcohols Styrenes 2-arylbenzofuran flavonoid Acetal Alcohol Alkyl aryl ether Anisole Aromatic heteropolycyclic compound Benzenoid Benzofuran Coumaran Dimethoxybenzene Ether Glycosyl compound Hydrocarbon derivative Lignan glycoside M-dimethoxybenzene Methoxybenzene Monocyclic benzene moiety Monosaccharide Neolignan skeleton O-glycosyl compound Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol ether Phenolic glycoside Phenoxy compound Polyol Primary alcohol Secondary alcohol Styrene logp 0.90 ALOGPS logs -3.12 ALOGPS solubility 4.20e-01 g/l ALOGPS logp -0.59 ChemAxon pka_strongest_acidic 12.2 ChemAxon pka_strongest_basic -2.5 ChemAxon iupac 2-(hydroxymethyl)-6-{4-[3-(hydroxymethyl)-5-[(1E)-3-hydroxyprop-1-en-1-yl]-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2,6-dimethoxyphenoxy}oxane-3,4,5-triol ChemAxon average_mass 550.5517 ChemAxon mono_mass 550.205026552 ChemAxon smiles COC1=CC(\C=C\CO)=CC2=C1OC(C2CO)C1=CC(OC)=C(OC2OC(CO)C(O)C(O)C2O)C(OC)=C1 ChemAxon formula C27H34O12 ChemAxon inchi InChI=1S/C27H34O12/c1-34-17-8-13(5-4-6-28)7-15-16(11-29)24(38-25(15)17)14-9-18(35-2)26(19(10-14)36-3)39-27-23(33)22(32)21(31)20(12-30)37-27/h4-5,7-10,16,20-24,27-33H,6,11-12H2,1-3H3/b5-4+ ChemAxon inchikey MQDDAWSOEYTMBZ-SNAWJCMRSA-N ChemAxon polar_surface_area 176.76 ChemAxon refractivity 137.06 ChemAxon polarizability 56.88 ChemAxon rotatable_bond_count 10 ChemAxon acceptor_count 12 ChemAxon donor_count 6 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 94350 Specdb::MsMs 94351 Specdb::MsMs 94352 Specdb::MsMs 158370 Specdb::MsMs 158371 Specdb::MsMs 158372 Specdb::MsMs 2816560 Specdb::MsMs 2816561 Specdb::MsMs 2816562 Specdb::MsMs 2893031 Specdb::MsMs 2893032 Specdb::MsMs 2893033 Specdb::NmrOneD 28842 Specdb::NmrOneD 28843 Specdb::NmrOneD 28844 Specdb::NmrOneD 28845 Specdb::NmrOneD 28846 Specdb::NmrOneD 28847 Specdb::NmrOneD 28848 Specdb::NmrOneD 28849 Specdb::NmrOneD 28850 Specdb::NmrOneD 28851 Specdb::NmrOneD 28852 Specdb::NmrOneD 28853 Specdb::NmrOneD 28854 Specdb::NmrOneD 28855 Specdb::NmrOneD 28856 Specdb::NmrOneD 28857 Specdb::NmrOneD 28858 Specdb::NmrOneD 28859 Specdb::NmrOneD 28860 Specdb::NmrOneD 28861 Specdb::CMs 21186 Specdb::CMs 281750 Specdb::CMs 332763 Specdb::CMs 332764 Specdb::CMs 332765 Specdb::CMs 332766 Specdb::CMs 332767 Specdb::CMs 332768 Specdb::CMs 332769 Specdb::CMs 332770 Specdb::CMs 332771 Specdb::CMs 332772 Specdb::CMs 332773 Specdb::CMs 332774 Specdb::CMs 332775 Specdb::CMs 332776 Specdb::CMs 332777 Specdb::CMs 332778 Specdb::CMs 332779 Specdb::CMs 332780 Specdb::CMs 332781 Specdb::CMs 332782 Specdb::CMs 332783 Specdb::CMs 332784 Specdb::CMs 332785 HMDB38718 #<Reference:0x000055ce31e9c500> 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