1.0 2010-04-08 22:12:42 UTC 2018-05-29 01:28:41 UTC FDB016877 Isorhamnetin 3-O-[b-L-rhamnofuranosyl-(1->6)-D-glucopyranoside] Isolated from Calendula officinalis (pot marigold) C28H32O16 624.5441 624.169034976 3-{[6-({[3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one 3-{[6-({[3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one 37138-79-7 COC1=C(O)C=CC(=C1)C1=C(OC2OC(COC3OC(C(C)O)C(O)C3O)C(O)C(O)C2O)C(=O)C2=C(O)C=C(O)C=C2O1 InChI=1S/C28H32O16/c1-9(29)24-21(36)23(38)27(43-24)40-8-16-18(33)20(35)22(37)28(42-16)44-26-19(34)17-13(32)6-11(30)7-15(17)41-25(26)10-3-4-12(31)14(5-10)39-2/h3-7,9,16,18,20-24,27-33,35-38H,8H2,1-2H3 SZYQOTOTXRKGQZ-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 Disaccharides Flavones Heteroaromatic compounds Hydrocarbon derivatives Methoxybenzenes Methoxyphenols O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Phenoxy compounds Polyols Pyranones and derivatives Secondary 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 Disaccharide Ether Flavone Flavonoid-3-o-glycoside Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Hydroxyflavonoid Methoxybenzene Methoxyphenol Monocyclic benzene moiety O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol Phenol ether Phenoxy compound Polyol Pyran Pyranone Secondary alcohol Tetrahydrofuran Vinylogous acid logp 0.21 ALOGPS logs -2.38 ALOGPS solubility 2.59e+00 g/l ALOGPS logp -0.72 ChemAxon pka_strongest_acidic 6.44 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac 3-{[6-({[3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one ChemAxon average_mass 624.5441 ChemAxon mono_mass 624.169034976 ChemAxon smiles COC1=C(O)C=CC(=C1)C1=C(OC2OC(COC3OC(C(C)O)C(O)C3O)C(O)C(O)C2O)C(=O)C2=C(O)C=C(O)C=C2O1 ChemAxon formula C28H32O16 ChemAxon inchi InChI=1S/C28H32O16/c1-9(29)24-21(36)23(38)27(43-24)40-8-16-18(33)20(35)22(37)28(42-16)44-26-19(34)17-13(32)6-11(30)7-15(17)41-25(26)10-3-4-12(31)14(5-10)39-2/h3-7,9,16,18,20-24,27-33,35-38H,8H2,1-2H3 ChemAxon inchikey SZYQOTOTXRKGQZ-UHFFFAOYSA-N ChemAxon polar_surface_area 254.52 ChemAxon refractivity 144.63 ChemAxon polarizability 59.96 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 16 ChemAxon donor_count 9 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 10637 Specdb::CMs 45523 Specdb::CMs 558480 Specdb::CMs 558481 Specdb::CMs 558482 Specdb::CMs 558483 Specdb::CMs 558484 Specdb::CMs 558485 Specdb::CMs 558486 Specdb::CMs 558487 Specdb::CMs 558488 Specdb::CMs 558489 Specdb::CMs 558490 Specdb::CMs 558491 Specdb::CMs 558492 Specdb::CMs 558493 Specdb::CMs 558494 Specdb::CMs 558495 Specdb::CMs 558496 Specdb::CMs 558497 Specdb::CMs 558498 Specdb::CMs 558499 Specdb::CMs 558500 Specdb::CMs 558501 Specdb::CMs 558502 Specdb::MsMs 6911 Specdb::MsMs 6912 Specdb::MsMs 6913 Specdb::MsMs 13583 Specdb::MsMs 13584 Specdb::MsMs 13585 Specdb::MsMs 2784493 Specdb::MsMs 2784494 Specdb::MsMs 2784495 Specdb::MsMs 2921341 Specdb::MsMs 2921342 Specdb::MsMs 2921343 Specdb::NmrOneD 22722 Specdb::NmrOneD 22723 Specdb::NmrOneD 22724 Specdb::NmrOneD 22725 Specdb::NmrOneD 22726 Specdb::NmrOneD 22727 Specdb::NmrOneD 22728 Specdb::NmrOneD 22729 Specdb::NmrOneD 22730 Specdb::NmrOneD 22731 Specdb::NmrOneD 22732 Specdb::NmrOneD 22733 Specdb::NmrOneD 22734 Specdb::NmrOneD 22735 Specdb::NmrOneD 22736 Specdb::NmrOneD 22737 Specdb::NmrOneD 22738 Specdb::NmrOneD 22739 Specdb::NmrOneD 22740 Specdb::NmrOneD 22741 HMDB37744 #<Reference:0x000055ce30d078f8>