1.0 2010-04-08 22:15:41 UTC 2019-11-26 03:20:23 UTC FDB021429 Isorhamnetin 3-(2G-apiosylrutinoside) Constituent of the pseudocereal Chenopodium pallidicaule (canihua). Isorhamnetin 3-(2G-apiosylrutinoside) is found in cereals and cereal products. Isorhamnetin 3-(2G-apiosylrutinoside) Isorhamnetin 3-O-[b-D-apiofuranosyl-(1->2)-[a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside] C33H40O20 756.6587 756.21129372 3-[(3-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one 3-[(3-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one 165605-18-5 COC1=C(O)C=CC(=C1)C1=C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2OC2OCC(O)(CO)C2O)C(=O)C2=C(O)C=C(O)C=C2O1 InChI=1S/C33H40O20/c1-11-20(38)23(41)25(43)30(49-11)47-8-18-21(39)24(42)28(53-32-29(44)33(45,9-34)10-48-32)31(51-18)52-27-22(40)19-15(37)6-13(35)7-17(19)50-26(27)12-3-4-14(36)16(5-12)46-2/h3-7,11,18,20-21,23-25,28-32,34-39,41-45H,8-10H2,1-2H3 IMRLHOSTHAEDEL-UHFFFAOYSA-N 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. Flavonoid-3-O-glycosides Organic compounds Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Aromatic heteropolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 3'-O-methylated flavonoids 4'-hydroxyflavonoids 5-hydroxyflavonoids 7-hydroxyflavonoids Acetals Alkyl aryl ethers Anisoles Chromones Flavones Heteroaromatic compounds Hydrocarbon derivatives Methoxybenzenes Methoxyphenols O-glycosyl compounds Oligosaccharides Organic oxides Oxacyclic compounds Oxanes Phenoxy compounds Polyols Primary alcohols Pyranones and derivatives Secondary alcohols Tertiary alcohols Tetrahydrofurans Vinylogous acids 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 3p-methoxyflavonoid-skeleton 4'-hydroxyflavonoid 5-hydroxyflavonoid 7-hydroxyflavonoid Acetal Alcohol Alkyl aryl ether Anisole Aromatic heteropolycyclic compound Benzenoid Benzopyran Chromone Ether Flavone Flavonoid-3-o-glycoside Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Hydroxyflavonoid Methoxybenzene Methoxyphenol Monocyclic benzene moiety O-glycosyl compound Oligosaccharide Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol Phenol ether Phenoxy compound Polyol Primary alcohol Pyran Pyranone Secondary alcohol Tertiary alcohol Tetrahydrofuran Vinylogous acid Flavones and Flavonols logp -0.32 ALOGPS logs -2.13 ALOGPS solubility 5.57e+00 g/l ALOGPS logp -2 ChemAxon pka_strongest_acidic 6.44 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac 3-[(3-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one ChemAxon average_mass 756.6587 ChemAxon mono_mass 756.21129372 ChemAxon smiles COC1=C(O)C=CC(=C1)C1=C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2OC2OCC(O)(CO)C2O)C(=O)C2=C(O)C=C(O)C=C2O1 ChemAxon formula C33H40O20 ChemAxon inchi InChI=1S/C33H40O20/c1-11-20(38)23(41)25(43)30(49-11)47-8-18-21(39)24(42)28(53-32-29(44)33(45,9-34)10-48-32)31(51-18)52-27-22(40)19-15(37)6-13(35)7-17(19)50-26(27)12-3-4-14(36)16(5-12)46-2/h3-7,11,18,20-21,23-25,28-32,34-39,41-45H,8-10H2,1-2H3 ChemAxon inchikey IMRLHOSTHAEDEL-UHFFFAOYSA-N ChemAxon polar_surface_area 313.44 ChemAxon refractivity 171.3 ChemAxon polarizability 72.45 ChemAxon rotatable_bond_count 10 ChemAxon acceptor_count 20 ChemAxon donor_count 11 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 780965 Specdb::CMs 780966 Specdb::CMs 780967 Specdb::CMs 780968 Specdb::CMs 780969 Specdb::CMs 780970 Specdb::CMs 780971 Specdb::CMs 780972 Specdb::CMs 780973 Specdb::CMs 780974 Specdb::CMs 780975 Specdb::CMs 780976 Specdb::CMs 780977 Specdb::CMs 780978 Specdb::CMs 780979 Specdb::CMs 780980 Specdb::CMs 780981 Specdb::CMs 780982 Specdb::CMs 780983 Specdb::CMs 780984 Specdb::CMs 780985 Specdb::CMs 780986 Specdb::MsMs 9374 Specdb::MsMs 9375 Specdb::MsMs 9376 Specdb::MsMs 16046 Specdb::MsMs 16047 Specdb::MsMs 16048 Specdb::MsMs 2432539 Specdb::MsMs 2432540 Specdb::MsMs 2432541 Specdb::MsMs 2502302 Specdb::MsMs 2502303 Specdb::MsMs 2502304 Specdb::NmrOneD 46842 Specdb::NmrOneD 46843 Specdb::NmrOneD 46844 Specdb::NmrOneD 46845 Specdb::NmrOneD 46846 Specdb::NmrOneD 46847 Specdb::NmrOneD 46848 Specdb::NmrOneD 46849 Specdb::NmrOneD 46850 Specdb::NmrOneD 46851 Specdb::NmrOneD 46852 Specdb::NmrOneD 46853 Specdb::NmrOneD 46854 Specdb::NmrOneD 46855 Specdb::NmrOneD 46856 Specdb::NmrOneD 46857 Specdb::NmrOneD 46858 Specdb::NmrOneD 46859 Specdb::NmrOneD 46860 Specdb::NmrOneD 46861 HMDB41470 #<Reference:0x000055ce332ebdd0> Breakfast cereal Type 2 specific Cereals and cereal products Unknown generic