1.0 2010-04-08 22:05:26 UTC 2019-11-26 02:57:40 UTC FDB002597 Cyanidin 3,5-diglucoside Cyanidin 3,5-diglucoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Cyanidin 3,5-diglucoside can be found in a number of food items such as white cabbage, redcurrant, pineapple, and red raspberry, which makes cyanidin 3,5-diglucoside a potential biomarker for the consumption of these food products. Cyanenin Cyanidin 3,5-diglucoside Cyanin Shisonin A C27H31O16 611.5254 611.161209944 2-(3,4-dihydroxyphenyl)-7-hydroxy-5-{[(2S,3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium 2-(3,4-dihydroxyphenyl)-7-hydroxy-5-{[(2S,3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium 2611-67-8 OC[C@H]1O[C@@H](OC2=CC3=C(O[C@@H]4OC(CO)[C@@H](O)[C@H](O)[C@H]4O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C27H30O16/c28-7-17-19(33)21(35)23(37)26(42-17)40-15-5-10(30)4-14-11(15)6-16(25(39-14)9-1-2-12(31)13(32)3-9)41-27-24(38)22(36)20(34)18(8-29)43-27/h1-6,17-24,26-29,33-38H,7-8H2,(H2-,30,31,32)/p+1/t17?,18-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1 RDFLLVCQYHQOBU-QZTFBGFRSA-O belongs to the class of organic compounds known as anthocyanidin-5-o-glycosides. These are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C5-position. Anthocyanidin-5-O-glycosides Organic compounds Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Aromatic heteropolycyclic compounds 1-benzopyrans 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 3'-hydroxyflavonoids 4'-hydroxyflavonoids 7-hydroxyflavonoids Acetals Anthocyanidin-3-O-glycosides Anthocyanidins Benzene and substituted derivatives Catechols Flavonoid-3-O-glycosides Heteroaromatic compounds Hydrocarbon derivatives Monosaccharides O-glycosyl compounds Organic cations Oxacyclic compounds Oxanes Phenolic glycosides Polyols Primary alcohols Secondary alcohols 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 3'-hydroxyflavonoid 4'-hydroxyflavonoid 7-hydroxyflavonoid Acetal Alcohol Anthocyanidin Anthocyanidin-3-o-glycoside Anthocyanidin-5-o-glycoside Aromatic heteropolycyclic compound Benzenoid Benzopyran Catechol Flavonoid-3-o-glycoside Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Hydroxyflavonoid Monocyclic benzene moiety Monosaccharide O-glycosyl compound Organic cation Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol Phenolic glycoside Polyol Primary alcohol Secondary alcohol logp -0.18 ALOGPS logs -2.68 ALOGPS solubility 1.34e+00 g/l ALOGPS melting_point Mp 203-204° (chloride) logp -2.3 ChemAxon pka_strongest_acidic 6.65 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac 2-(3,4-dihydroxyphenyl)-7-hydroxy-5-{[(2S,3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium ChemAxon average_mass 611.5254 ChemAxon mono_mass 611.161209944 ChemAxon smiles OC[C@H]1O[C@@H](OC2=CC3=C(O[C@@H]4OC(CO)[C@@H](O)[C@H](O)[C@H]4O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O ChemAxon formula C27H31O16 ChemAxon inchi InChI=1S/C27H30O16/c28-7-17-19(33)21(35)23(37)26(42-17)40-15-5-10(30)4-14-11(15)6-16(25(39-14)9-1-2-12(31)13(32)3-9)41-27-24(38)22(36)20(34)18(8-29)43-27/h1-6,17-24,26-29,33-38H,7-8H2,(H2-,30,31,32)/p+1/t17?,18-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1 ChemAxon inchikey RDFLLVCQYHQOBU-QZTFBGFRSA-O ChemAxon polar_surface_area 272.59 ChemAxon refractivity 148.4 ChemAxon polarizability 58.35 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 15 ChemAxon donor_count 11 ChemAxon physiological_charge 0 ChemAxon formal_charge 1 ChemAxon Specdb::MsMs 73290 Specdb::MsMs 73291 Specdb::MsMs 73292 Specdb::MsMs 132438 Specdb::MsMs 132439 Specdb::MsMs 132440 3978 American cranberry Type 1 specific Vaccinium macrocarpon 13750 Apple Type 1 specific Malus pumila 283210 Asparagus Type 1 specific Asparagus officinalis 4686 Black chokeberry Type 1 specific Photinia melanocarpa 661339 0.0 0.0 0.0 mg/100 g Black elderberry Type 1 specific Sambucus nigra 4202 17.461538 17.461538462 17.461538462 mg/100 g Blackcurrant Type 1 specific Ribes nigrum 78511 0.0 0.0 0.0 mg/100 g Cabbage Type 1 specific Brassica oleracea var. capitata 3716 22.9 22.9 22.9 mg/100 g Chives Type 1 specific Allium schoenoprasum 74900 Common bean Type 1 specific Phaseolus vulgaris 3885 1.98 1.980000019 1.980000019 mg/100 g Common grape Type 1 specific Vitis vinifera 29760 Common pea Type 1 specific Pisum sativum 3888 Flaxseed Type 1 specific Linum usitatissimum 4006 Garden onion Type 1 specific Allium cepa 4679 Ginger Type 1 specific Zingiber officinale 94328 Gooseberry Type 1 specific Ribes uva-crispa 135518 0.0 0.0 0.0 mg/100 g Grape Type 1 specific Vitis 3603 Grass pea Type 1 specific Lathyrus sativus 3860 Highbush blueberry Type 1 specific Vaccinium corymbosum 69266 Malus (Crab apple) Type 1 specific Malus 3749 Pineapple Type 1 specific Ananas comosus 4615 Pomegranate Type 1 specific Punica granatum 22663 3.26475 3.389500018 3.140000105 mg/100 g Potato Type 1 specific Solanum tuberosum 4113 Prunus (Cherry, Plum) Type 1 specific Prunus 3754 Red raspberry Type 1 specific Rubus idaeus 32247 Redcurrant Type 1 specific Ribes rubrum 175228 0.0 0.0 0.0 mg/100 g Rice Type 1 specific Oryza sativa 4530 Rose hip Type 1 specific Rosa 3764 Roselle Type 1 specific Hibiscus sabdariffa 183260 Sweet basil Type 1 specific Ocimum basilicum 39350 Vaccinium (Blueberry, Cranberry, Huckleberry) Type 1 specific Vaccinium 13749 White cabbage Type 1 specific Brassica oleracea L. var. capitata L. f. alba DC. 22.9 22.9 22.9 mg/100 g Anti polio 538 A substance that destroys or inhibits replication of viruses. Anti-viral 689 A substance that destroys or inhibits replication of viruses. Emetic 899 Pesticide 1210 Strictly, a substance intended to kill pests. In common usage, any substance used for controlling, preventing, or destroying animal, microbiological or plant pests. Pigment 1227 An endogenous molecular entity that results in a colour of an organism as the consequence of the selective absorption of light.