1.0 2011-03-17 23:28:54 UTC 2018-05-29 01:52:25 UTC FDB021750 7-Episesaminol glucosyl-(1->6)-glucoside A polyphenol compound found in foods of plant origin (PhenolExplorer) 7-Epijustisolin O-[b-D-glucopyranosyl-(1->6)-b-D-glucopyranoside] 7-Epimer, O-[b-D-glucopyranosyl-(1->6)-b-D-glucopyranoside] 7-Episesaminol glucosyl-(1->6)-glucoside 7-Episesaminol O-[b-D-glucopyranosyl-(1->6)-b-D-glucopyranoside] Neocuscutoside C C32H38O17 694.639 694.210899764 2-{[6-({6-[4-(2H-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]-2H-1,3-benzodioxol-5-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol 2-{[6-({6-[4-(2H-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]-2H-1,3-benzodioxol-5-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol 617-45-8 OCC1OC(OCC2OC(OC3=CC4=C(OCO4)C=C3C3OCC4C3COC4C3=CC4=C(OCO4)C=C3)C(O)C(O)C2O)C(O)C(O)C1O InChI=1S/C32H38O17/c33-6-21-23(34)25(36)27(38)31(48-21)42-9-22-24(35)26(37)28(39)32(49-22)47-17-5-20-19(45-11-46-20)4-13(17)30-15-8-40-29(14(15)7-41-30)12-1-2-16-18(3-12)44-10-43-16/h1-5,14-15,21-39H,6-11H2 YIGQNWGFLQZODP-UHFFFAOYSA-N belongs to the class of organic compounds known as lignan glycosides. These are aromatic polycyclic compounds containing a carbohydrate component glycosidically linked to a lignan moiety. They include 1-aryltetralin lactones. Lignan glycosides Organic compounds Lignans, neolignans and related compounds Lignan glycosides Aromatic heteropolycyclic compounds Acetals Benzenoids Benzodioxoles Dialkyl ethers Disaccharides Furofuran lignans Furofurans Hydrocarbon derivatives O-glycosyl compounds Oxacyclic compounds Oxanes Phenolic glycosides Polyols Primary alcohols Secondary alcohols Tetrahydrofurans Acetal Alcohol Aromatic heteropolycyclic compound Benzenoid Benzodioxole Dialkyl ether Disaccharide Ether Furanoid lignan Furofuran Furofuran lignan skeleton Glycosyl compound Hydrocarbon derivative Lignan glycoside O-glycosyl compound Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenolic glycoside Polyol Primary alcohol Secondary alcohol Tetrahydrofuran logp -0.29 ALOGPS logs -2.37 ALOGPS solubility 2.94e+00 g/l ALOGPS logp -1.9 ChemAxon pka_strongest_acidic 11.91 ChemAxon pka_strongest_basic -3 ChemAxon iupac 2-{[6-({6-[4-(2H-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]-2H-1,3-benzodioxol-5-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol ChemAxon average_mass 694.639 ChemAxon mono_mass 694.210899764 ChemAxon smiles OCC1OC(OCC2OC(OC3=CC4=C(OCO4)C=C3C3OCC4C3COC4C3=CC4=C(OCO4)C=C3)C(O)C(O)C2O)C(O)C(O)C1O ChemAxon formula C32H38O17 ChemAxon inchi InChI=1S/C32H38O17/c33-6-21-23(34)25(36)27(38)31(48-21)42-9-22-24(35)26(37)28(39)32(49-22)47-17-5-20-19(45-11-46-20)4-13(17)30-15-8-40-29(14(15)7-41-30)12-1-2-16-18(3-12)44-10-43-16/h1-5,14-15,21-39H,6-11H2 ChemAxon inchikey YIGQNWGFLQZODP-UHFFFAOYSA-N ChemAxon polar_surface_area 233.91 ChemAxon refractivity 156.28 ChemAxon polarizability 68.69 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 17 ChemAxon donor_count 7 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 20364 Specdb::CMs 744416 Specdb::CMs 744417 Specdb::CMs 744418 Specdb::CMs 744419 Specdb::CMs 744420 Specdb::CMs 744421 Specdb::CMs 744422 Specdb::CMs 744423 Specdb::CMs 744424 Specdb::CMs 744425 Specdb::CMs 744426 Specdb::CMs 744427 Specdb::CMs 744428 Specdb::CMs 744429 Specdb::CMs 744430 Specdb::CMs 744431 Specdb::CMs 744432 Specdb::CMs 744433 Specdb::CMs 744434 Specdb::CMs 744435 Specdb::CMs 744436 Specdb::CMs 744437 Specdb::CMs 744438 Specdb::CMs 744439 Specdb::MsMs 311359 Specdb::MsMs 311360 Specdb::MsMs 311361 Specdb::MsMs 356335 Specdb::MsMs 356336 Specdb::MsMs 356337 Specdb::MsMs 2280445 Specdb::MsMs 2280446 Specdb::MsMs 2280447 Specdb::MsMs 3084385 Specdb::MsMs 3084386 Specdb::MsMs 3084387 Specdb::NmrOneD 47802 Specdb::NmrOneD 47803 Specdb::NmrOneD 47804 Specdb::NmrOneD 47805 Specdb::NmrOneD 47806 Specdb::NmrOneD 47807 Specdb::NmrOneD 47808 Specdb::NmrOneD 47809 Specdb::NmrOneD 47810 Specdb::NmrOneD 47811 Specdb::NmrOneD 47812 Specdb::NmrOneD 47813 Specdb::NmrOneD 47814 Specdb::NmrOneD 47815 Specdb::NmrOneD 47816 Specdb::NmrOneD 47817 Specdb::NmrOneD 47818 Specdb::NmrOneD 47819 Specdb::NmrOneD 47820 Specdb::NmrOneD 47821 HMDB41599 #<Reference:0x000055ce32083c60> #<Reference:0x000055ce320839e0>