1.0 2012-01-13 17:26:36 UTC 2025-11-19 02:59:51 UTC FDB029947 Sesaminol 2-triglucoside A polyphenol metabolite detected in biological fluids [PhenolExplorer] Sesaminol 2-O-triglucoside Sesaminol 2-triglucoside C36H46O22 830.7372 830.248073156 (2R,3R,4S,5S,6R)-2-{[(2R,3S,4S,5R,6S)-6-({6-[(2R,5R)-5-(2H-1,3-benzodioxol-5-yl)-1,4-dioxan-2-yl]-2H-1,3-benzodioxol-5-yl}oxy)-3,4-dihydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol (2R,3R,4S,5S,6R)-2-{[(2R,3S,4S,5R,6S)-6-({6-[(2R,5R)-5-(2H-1,3-benzodioxol-5-yl)-1,4-dioxan-2-yl]-2H-1,3-benzodioxol-5-yl}oxy)-3,4-dihydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol 95-01-2 OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(C=C4OCOC4=C3)[C@@H]3CO[C@@H](CO3)C3=CC=C4OCOC4=C3)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C36H46O22/c37-6-20-25(39)28(42)31(45)34(55-20)49-10-24-27(41)30(44)33(58-35-32(46)29(43)26(40)21(7-38)56-35)36(57-24)54-16-5-19-18(52-12-53-19)4-14(16)23-9-47-22(8-48-23)13-1-2-15-17(3-13)51-11-50-15/h1-5,20-46H,6-12H2/t20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34-,35+,36-/m1/s1 KKJBZOSTUMQZAI-VTBBPSJISA-N belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. Oligosaccharides Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aromatic heteropolycyclic compounds 1,4-dioxanes Acetals Benzenoids Benzodioxoles Dialkyl ethers Hydrocarbon derivatives O-glycosyl compounds Oxacyclic compounds Oxanes Phenolic glycosides Polyols Primary alcohols Secondary alcohols Acetal Alcohol Aromatic heteropolycyclic compound Benzenoid Benzodioxole Dialkyl ether Ether Glycosyl compound Hydrocarbon derivative O-glycosyl compound Oligosaccharide Organoheterocyclic compound Oxacycle Oxane Para-dioxane Phenolic glycoside Polyol Primary alcohol Secondary alcohol logp -1.19 ALOGPS logs -1.73 ALOGPS solubility 1.54e+01 g/l ALOGPS logp -3.4 ChemAxon pka_strongest_acidic 11.85 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac (2R,3R,4S,5S,6R)-2-{[(2R,3S,4S,5R,6S)-6-({6-[(2R,5R)-5-(2H-1,3-benzodioxol-5-yl)-1,4-dioxan-2-yl]-2H-1,3-benzodioxol-5-yl}oxy)-3,4-dihydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol ChemAxon average_mass 830.7372 ChemAxon mono_mass 830.248073156 ChemAxon smiles OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(C=C4OCOC4=C3)[C@@H]3CO[C@@H](CO3)C3=CC=C4OCOC4=C3)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O ChemAxon formula C36H46O22 ChemAxon inchi InChI=1S/C36H46O22/c37-6-20-25(39)28(42)31(45)34(55-20)49-10-24-27(41)30(44)33(58-35-32(46)29(43)26(40)21(7-38)56-35)36(57-24)54-16-5-19-18(52-12-53-19)4-14(16)23-9-47-22(8-48-23)13-1-2-15-17(3-13)51-11-50-15/h1-5,20-46H,6-12H2/t20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34-,35+,36-/m1/s1 ChemAxon inchikey KKJBZOSTUMQZAI-VTBBPSJISA-N ChemAxon polar_surface_area 313.06 ChemAxon refractivity 181.14 ChemAxon polarizability 78.97 ChemAxon rotatable_bond_count 11 ChemAxon acceptor_count 22 ChemAxon donor_count 10 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 315409 Specdb::MsMs 315410 Specdb::MsMs 315411 Specdb::MsMs 361378 Specdb::MsMs 361379 Specdb::MsMs 361380 Specdb::MsMs 2799727 Specdb::MsMs 2799728 Specdb::MsMs 2799729 Specdb::MsMs 2882657 Specdb::MsMs 2882658 Specdb::MsMs 2882659 Specdb::NmrOneD 49702 Specdb::NmrOneD 49703 Specdb::NmrOneD 49704 Specdb::NmrOneD 49705 Specdb::NmrOneD 49706 Specdb::NmrOneD 49707 Specdb::NmrOneD 49708 Specdb::NmrOneD 49709 Specdb::NmrOneD 49710 Specdb::NmrOneD 49711 Specdb::NmrOneD 49712 Specdb::NmrOneD 49713 Specdb::NmrOneD 49714 Specdb::NmrOneD 49715 Specdb::NmrOneD 49716 Specdb::NmrOneD 49717 Specdb::NmrOneD 49718 Specdb::NmrOneD 49719 Specdb::NmrOneD 49720 Specdb::NmrOneD 49721 HMDB41775