1.0 2010-04-08 22:10:32 UTC 2018-05-29 01:03:11 UTC FDB013129 Rutaretin 9-rutinoside Constituent of Ruta graveolens (rue) Rutaretin 9-rutinoside C26H34O14 570.5398 570.194855796 2-(2-hydroxypropan-2-yl)-9-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-2H,3H,7H-furo[3,2-g]chromen-7-one 2-(2-hydroxypropan-2-yl)-9-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-2H,3H-furo[3,2-g]chromen-7-one 160845-05-6 CC1OC(OCC2OC(OC3=C4OC(=O)C=CC4=CC4=C3OC(C4)C(C)(C)O)C(O)C(O)C2O)C(O)C(O)C1O InChI=1S/C26H34O14/c1-9-15(28)17(30)19(32)24(36-9)35-8-12-16(29)18(31)20(33)25(37-12)40-23-21-10(4-5-14(27)39-21)6-11-7-13(26(2,3)34)38-22(11)23/h4-6,9,12-13,15-20,24-25,28-34H,7-8H2,1-3H3 BXZHQIFYFLLPME-UHFFFAOYSA-N belongs to the class of organic compounds known as coumarin glycosides. These are aromatic compounds containing a carbohydrate moiety glycosidically bound to a coumarin moiety. Coumarin glycosides Organic compounds Phenylpropanoids and polyketides Coumarins and derivatives Coumarin glycosides Aromatic heteropolycyclic compounds 1-benzopyrans Acetals Alkyl aryl ethers Benzenoids Coumarans Disaccharides Heteroaromatic compounds Hydrocarbon derivatives Lactones O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Phenolic glycosides Polyols Psoralens Pyranones and derivatives Secondary alcohols Tertiary alcohols 1-benzopyran Acetal Alcohol Alkyl aryl ether Aromatic heteropolycyclic compound Benzenoid Benzopyran Coumaran Coumarin o-glycoside Coumarin-8-o-glycoside Disaccharide Ether Furanocoumarin Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Lactone Linear furanocoumarin O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenolic glycoside Polyol Psoralen Pyran Pyranone Secondary alcohol Tertiary alcohol logp -0.65 ALOGPS logs -2.13 ALOGPS solubility 4.27e+00 g/l ALOGPS melting_point Mp 150-152° logp -1.6 ChemAxon pka_strongest_acidic 11.91 ChemAxon pka_strongest_basic -3.1 ChemAxon iupac 2-(2-hydroxypropan-2-yl)-9-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-2H,3H,7H-furo[3,2-g]chromen-7-one ChemAxon average_mass 570.5398 ChemAxon mono_mass 570.194855796 ChemAxon smiles CC1OC(OCC2OC(OC3=C4OC(=O)C=CC4=CC4=C3OC(C4)C(C)(C)O)C(O)C(O)C2O)C(O)C(O)C1O ChemAxon formula C26H34O14 ChemAxon inchi InChI=1S/C26H34O14/c1-9-15(28)17(30)19(32)24(36-9)35-8-12-16(29)18(31)20(33)25(37-12)40-23-21-10(4-5-14(27)39-21)6-11-7-13(26(2,3)34)38-22(11)23/h4-6,9,12-13,15-20,24-25,28-34H,7-8H2,1-3H3 ChemAxon inchikey BXZHQIFYFLLPME-UHFFFAOYSA-N ChemAxon polar_surface_area 214.06 ChemAxon refractivity 131.34 ChemAxon polarizability 56.06 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 13 ChemAxon donor_count 7 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::NmrOneD 126838 Specdb::NmrOneD 126839 Specdb::NmrOneD 126840 Specdb::NmrOneD 126841 Specdb::NmrOneD 126842 Specdb::NmrOneD 126843 Specdb::NmrOneD 126844 Specdb::NmrOneD 126845 Specdb::NmrOneD 126846 Specdb::NmrOneD 126847 Specdb::NmrOneD 126848 Specdb::NmrOneD 126849 Specdb::NmrOneD 126850 Specdb::NmrOneD 126851 Specdb::NmrOneD 126852 Specdb::NmrOneD 126853 Specdb::NmrOneD 126854 Specdb::NmrOneD 126855 Specdb::NmrOneD 126856 Specdb::NmrOneD 126857 Specdb::MsMs 90414 Specdb::MsMs 90415 Specdb::MsMs 90416 Specdb::MsMs 153564 Specdb::MsMs 153565 Specdb::MsMs 153566 Specdb::MsMs 2817219 Specdb::MsMs 2817220 Specdb::MsMs 2817221 Specdb::MsMs 2888575 Specdb::MsMs 2888576 Specdb::MsMs 2888577 Specdb::CMs 10659 Specdb::CMs 43953 Specdb::CMs 282345 Specdb::CMs 368603 Specdb::CMs 368604 Specdb::CMs 368605 Specdb::CMs 368606 Specdb::CMs 368607 Specdb::CMs 368608 Specdb::CMs 368609 Specdb::CMs 368610 Specdb::CMs 368611 Specdb::CMs 368612 Specdb::CMs 368613 Specdb::CMs 368614 Specdb::CMs 368615 Specdb::CMs 368616 Specdb::CMs 368617 Specdb::CMs 368618 Specdb::CMs 368619 Specdb::CMs 368620 Specdb::CMs 368621 Specdb::CMs 368622 Specdb::CMs 368623 Specdb::CMs 368624 HMDB34611 #<Reference:0x000055ce323b08e8>