1.0 2020-03-10 17:03:51 UTC 2020-03-13 22:44:06 UTC BMDB0096261 BMDB96261 {2,6-dihydroxy-4-[7-oxo-3,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-7H-chromen-2-yl]phenoxy}dihydroxyoxo-λ⁶-sulfanylium {2,6-dihydroxy-4-[7-oxo-3,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-7H-chromen-2-yl]phenoxy}dihydroxyoxo-λ⁶-sulphanylium {[6-({2-[3,5-dihydroxy-4-(sulphooxy)phenyl]-7-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7H-chromen-5-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl}oxidanium C27H31O20S 707.58 707.112390992 {2,6-dihydroxy-4-[7-oxo-3,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-7H-chromen-2-yl]phenoxy}dihydroxyoxo-lambda6-sulfanylium 2,6-dihydroxy-4-[7-oxo-3,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})chromen-2-yl]phenoxydihydroxyoxo-lambda6-sulfanylium OCC1OC(OC2=CC(=O)C=C3OC(=C(OC4OC(CO)C(O)C(O)C4O)C=C23)C2=CC(O)=C(O[S+](O)(O)=O)C(O)=C2)C(O)C(O)C1O InChI=1S/C27H30O20S/c28-6-16-18(33)20(35)22(37)26(45-16)43-14-4-9(30)3-13-10(14)5-15(44-27-23(38)21(36)19(34)17(7-29)46-27)24(42-13)8-1-11(31)25(12(32)2-8)47-48(39,40)41/h1-5,16-23,26-29,33-38H,6-7H2,(H3-,31,32,39,40,41)/p+1 DRABZUZWNLTDHV-UHFFFAOYSA-O belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Organic compounds Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoid-3-O-glycosides 1-benzopyrans 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 3'-hydroxyflavonoids Acetals Cyclic ketones Heteroaromatic compounds Hydrocarbon derivatives Monohydroxyflavonoids Monosaccharides O-glycosyl compounds Organic cations Organic oxides Oxacyclic compounds Oxanes Phenolic glycosides Phenoxy compounds Polyols Primary alcohols Resorcinols Secondary alcohols Vinylogous esters 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 3'-hydroxyflavonoid Acetal Alcohol Aromatic heteropolycyclic compound Benzenoid Benzopyran Cyclic ketone Flavonoid-3-o-glycoside Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Hydroxyflavonoid Monocyclic benzene moiety Monohydroxyflavonoid Monosaccharide O-glycosyl compound Organic cation Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol Phenolic glycoside Phenoxy compound Polyol Primary alcohol Resorcinol Secondary alcohol Vinylogous ester Aromatic heteropolycyclic compounds logp -0.36 ALOGPS logs -2.87 ALOGPS logp -4.2 ChemAxon pka_strongest_acidic 1.7 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac {2,6-dihydroxy-4-[7-oxo-3,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-7H-chromen-2-yl]phenoxy}dihydroxyoxo-lambda6-sulfanylium ChemAxon average_mass 707.58 ChemAxon mono_mass 707.112390992 ChemAxon smiles OCC1OC(OC2=CC(=O)C=C3OC(=C(OC4OC(CO)C(O)C(O)C4O)C=C23)C2=CC(O)=C(O[S+](O)(O)=O)C(O)=C2)C(O)C(O)C1O ChemAxon formula C27H31O20S ChemAxon inchi InChI=1S/C27H30O20S/c28-6-16-18(33)20(35)22(37)26(45-16)43-14-4-9(30)3-13-10(14)5-15(44-27-23(38)21(36)19(34)17(7-29)46-27)24(42-13)8-1-11(31)25(12(32)2-8)47-48(39,40)41/h1-5,16-23,26-29,33-38H,6-7H2,(H3-,31,32,39,40,41)/p+1 ChemAxon inchikey DRABZUZWNLTDHV-UHFFFAOYSA-O ChemAxon polar_surface_area 332.28 ChemAxon refractivity 156.79 ChemAxon polarizability 64.5 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 19 ChemAxon donor_count 12 ChemAxon physiological_charge -1 ChemAxon formal_charge 1 ChemAxon number_of_rings 5 ChemAxon bioavailability 0 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsMs 1281451 Specdb::MsMs 1281452 Specdb::MsMs 1281453 Specdb::MsMs 2458208 Specdb::MsMs 2458209 Specdb::MsMs 2458210 Specdb::CMs 752818 Specdb::CMs 752819 Specdb::CMs 752820 Specdb::CMs 752821 Specdb::CMs 752822 Specdb::CMs 752823 Specdb::CMs 752824 Specdb::CMs 752825 Specdb::CMs 752826 Specdb::CMs 752827 Specdb::CMs 752828 Specdb::CMs 752829 Specdb::CMs 752830 Specdb::CMs 752831 Specdb::CMs 752832 Specdb::CMs 752833 Specdb::CMs 752834 Specdb::CMs 752835 Specdb::CMs 752836 Specdb::CMs 752837 Specdb::CMs 752838 Specdb::CMs 752839 Specdb::CMs 752840 Specdb::CMs 752841 Specdb::CMs 752842 FDB089368