1.0 2010-04-08 22:12:34 UTC 2019-11-26 03:13:34 UTC FDB016651 Isoorientin 7-rutinoside Isolated from wheat leaves (Triticum aestivum). Isoorientin 7-rutinoside is found in many foods, some of which are barley, cereals and cereal products, wheat, and common wheat. Isoorientin 7-rutinoside Wyomin C33H40O20 756.6587 756.21129372 2-(3,4-dihydroxyphenyl)-5-hydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-4H-chromen-4-one 2-(3,4-dihydroxyphenyl)-5-hydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]chromen-4-one 35450-87-4 CC1OC(OCC2OC(OC3=C(C4OC(CO)C(O)C(O)C4O)C(O)=C4C(=O)C=C(OC4=C3)C3=CC(O)=C(O)C=C3)C(O)C(O)C2O)C(O)C(O)C1O InChI=1S/C33H40O20/c1-9-21(38)25(42)29(46)32(49-9)48-8-18-23(40)27(44)30(47)33(53-18)52-16-6-15-19(13(37)5-14(50-15)10-2-3-11(35)12(36)4-10)24(41)20(16)31-28(45)26(43)22(39)17(7-34)51-31/h2-6,9,17-18,21-23,25-36,38-47H,7-8H2,1H3 LHMSJZLSCNPWNJ-UHFFFAOYSA-N belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Flavonoid-7-O-glycosides Organic compounds Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Aromatic heteropolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 3'-hydroxyflavonoids 4'-hydroxyflavonoids 5-hydroxyflavonoids Acetals Benzene and substituted derivatives C-glycosyl compounds Catechols Chromones Dialkyl ethers Disaccharides Flavones Flavonoid C-glycosides Heteroaromatic compounds Hydrocarbon derivatives O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Phenolic glycosides Polyols Primary alcohols Pyranones and derivatives Secondary alcohols Vinylogous acids 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 3'-hydroxyflavonoid 4'-hydroxyflavonoid 5-hydroxyflavonoid Acetal Alcohol Aromatic heteropolycyclic compound Benzenoid Benzopyran C-glycosyl compound Catechol Chromone Dialkyl ether Disaccharide Ether Flavone Flavonoid c-glycoside Flavonoid-7-o-glycoside Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Hydroxyflavonoid Monocyclic benzene moiety O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol Phenolic glycoside Polyol Primary alcohol Pyran Pyranone Secondary alcohol Vinylogous acid logp -0.94 ALOGPS logs -1.81 ALOGPS solubility 1.17e+01 g/l ALOGPS logp -3.3 ChemAxon pka_strongest_acidic 7.99 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac 2-(3,4-dihydroxyphenyl)-5-hydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-4H-chromen-4-one ChemAxon average_mass 756.6587 ChemAxon mono_mass 756.21129372 ChemAxon smiles CC1OC(OCC2OC(OC3=C(C4OC(CO)C(O)C(O)C4O)C(O)=C4C(=O)C=C(OC4=C3)C3=CC(O)=C(O)C=C3)C(O)C(O)C2O)C(O)C(O)C1O ChemAxon formula C33H40O20 ChemAxon inchi InChI=1S/C33H40O20/c1-9-21(38)25(42)29(46)32(49-9)48-8-18-23(40)27(44)30(47)33(53-18)52-16-6-15-19(13(37)5-14(50-15)10-2-3-11(35)12(36)4-10)24(41)20(16)31-28(45)26(43)22(39)17(7-34)51-31/h2-6,9,17-18,21-23,25-36,38-47H,7-8H2,1H3 ChemAxon inchikey LHMSJZLSCNPWNJ-UHFFFAOYSA-N ChemAxon polar_surface_area 335.44 ChemAxon refractivity 171.03 ChemAxon polarizability 73.42 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 20 ChemAxon donor_count 13 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::NmrOneD 141810 Specdb::NmrOneD 141811 Specdb::NmrOneD 141812 Specdb::NmrOneD 141813 Specdb::NmrOneD 141814 Specdb::NmrOneD 141815 Specdb::NmrOneD 141816 Specdb::NmrOneD 141817 Specdb::NmrOneD 141818 Specdb::NmrOneD 141819 Specdb::NmrOneD 141820 Specdb::NmrOneD 141821 Specdb::NmrOneD 141822 Specdb::NmrOneD 141823 Specdb::NmrOneD 141824 Specdb::NmrOneD 141825 Specdb::NmrOneD 141826 Specdb::NmrOneD 141827 Specdb::NmrOneD 141828 Specdb::NmrOneD 141829 Specdb::CMs 780773 Specdb::CMs 780774 Specdb::CMs 780775 Specdb::CMs 780776 Specdb::CMs 780777 Specdb::CMs 780778 Specdb::CMs 780779 Specdb::CMs 780780 Specdb::CMs 780781 Specdb::CMs 780782 Specdb::CMs 780783 Specdb::CMs 780784 Specdb::CMs 780785 Specdb::CMs 780786 Specdb::CMs 780787 Specdb::CMs 780788 Specdb::CMs 780789 Specdb::CMs 780790 Specdb::CMs 780791 Specdb::CMs 780792 Specdb::CMs 780793 Specdb::CMs 780794 Specdb::CMs 780795 Specdb::CMs 780796 Specdb::CMs 780797 Specdb::MsMs 58362 Specdb::MsMs 58363 Specdb::MsMs 58364 Specdb::MsMs 114288 Specdb::MsMs 114289 Specdb::MsMs 114290 Specdb::MsMs 2845523 Specdb::MsMs 2845524 Specdb::MsMs 2845525 Specdb::MsMs 2863014 Specdb::MsMs 2863015 Specdb::MsMs 2863016 HMDB37566 #<Reference:0x000055ce32073e50> Barley Type 1 specific Hordeum vulgare 4513 Breakfast cereal Type 2 specific Cereals and cereal products Unknown generic Common wheat Type 1 specific Triticum aestivum 4565 Wheat Type 1 specific Triticum 4564