1.0 2010-04-08 22:14:27 UTC 2025-11-19 02:21:17 UTC FDB019598 Cyanidin 3-(6''-dioxalylglucoside) Constituent of the fruit of Rubus laciniatus (cutleaf blackberry). Cyanidin 3-(6''-dioxalylglucoside) is found in many foods, some of which are summer grape, common grape, highbush blueberry, and fruits. Cyanidin 3-(6-dioxalylglucoside) Cyanidin 3-O-(6''-dioxalyl-glucoside) C25H21O17 593.424 593.077874246 3-({6-[({2-[(carboxycarbonyl)oxy]-2-oxoacetyl}oxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1λ⁴-chromen-1-ylium 3-({6-[({2-[(carboxycarbonyl)oxy]-2-oxoacetyl}oxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1λ⁴-chromen-1-ylium 398454-26-7 OC1C(COC(=O)C(=O)OC(=O)C(O)=O)OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(O)C1O InChI=1S/C25H20O17/c26-9-4-12(28)10-6-15(20(39-14(10)5-9)8-1-2-11(27)13(29)3-8)40-25-19(32)18(31)17(30)16(41-25)7-38-23(36)24(37)42-22(35)21(33)34/h1-6,16-19,25,30-32H,7H2,(H4-,26,27,28,29,33,34,36,37)/p+1 NVVPFBWPZCYUJK-UHFFFAOYSA-O belongs to the class of organic compounds known as aporphines. These are quinoline alkaloids containing the dibenzo[de,g]quinoline ring system or a dehydrogenated derivative thereof. Aporphines Organic compounds Alkaloids and derivatives Aporphines Aromatic heteropolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids Alkyl aryl ethers Anisoles Aralkylamines Azacyclic compounds Benzoquinolines Hydrocarbon derivatives Naphthols and derivatives Organopnictogen compounds Phenanthrenes and derivatives Tetrahydroisoquinolines Trialkylamines 1-hydroxy-2-unsubstituted benzenoid 2-naphthol Alkyl aryl ether Amine Anisole Aporphine Aralkylamine Aromatic heteropolycyclic compound Azacycle Benzenoid Benzoquinoline Ether Hydrocarbon derivative Naphthalene Organic nitrogen compound Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Phenanthrene Quinoline Tertiary aliphatic amine Tertiary amine Tetrahydroisoquinoline logp 2.32 ALOGPS logs -3.56 ALOGPS solubility 1.73e-01 g/l ALOGPS logp 2.55 ChemAxon pka_strongest_acidic 1.58 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac 3-({6-[({2-[(carboxycarbonyl)oxy]-2-oxoacetyl}oxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1λ⁴-chromen-1-ylium ChemAxon average_mass 593.424 ChemAxon mono_mass 593.077874246 ChemAxon smiles OC1C(COC(=O)C(=O)OC(=O)C(O)=O)OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(O)C1O ChemAxon formula C25H21O17 ChemAxon inchi InChI=1S/C25H20O17/c26-9-4-12(28)10-6-15(20(39-14(10)5-9)8-1-2-11(27)13(29)3-8)40-25-19(32)18(31)17(30)16(41-25)7-38-23(36)24(37)42-22(35)21(33)34/h1-6,16-19,25,30-32H,7H2,(H4-,26,27,28,29,33,34,36,37)/p+1 ChemAxon inchikey NVVPFBWPZCYUJK-UHFFFAOYSA-O ChemAxon polar_surface_area 280.18 ChemAxon refractivity 138.44 ChemAxon polarizability 52.59 ChemAxon rotatable_bond_count 10 ChemAxon acceptor_count 14 ChemAxon donor_count 8 ChemAxon physiological_charge -1 ChemAxon formal_charge 1 ChemAxon HMDB39936 #<Reference:0x000055ce32030c68> Common grape Type 1 specific Vitis vinifera 29760 0.0 0.0 0.0 mg/100 g Fruits Unknown generic Highbush blueberry Type 1 specific Vaccinium corymbosum 69266 0.0 0.0 0.0 mg/100 g Rubus (Blackberry, Raspberry) Type 1 specific Rubus 23216 10.973333 10.973333279 10.973333279 mg/100 g Summer grape Type 1 specific Vitis aestivalis 3605 0.0 0.0 0.0 mg/100 g