1.02010-04-08 22:05:26 UTC2019-11-26 02:57:40 UTCFDB002597Cyanidin 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.CyaneninCyanidin 3,5-diglucosideCyaninShisonin AC27H31O16611.5254611.1612099442-(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-ylium2-(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-ylium2611-67-8OC[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]1OInChI=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/s1RDFLLVCQYHQOBU-QZTFBGFRSA-O belongs to the class of organic compounds known as annonaceous acetogenins. These are waxy derivatives of fatty acids (usually C32 or C34), containing a terminal carboxylic acid combined with a 2-propanol unit at the C-2 position to form a methyl- substituted alpha,beta-unsaturated-gamma-lactone. One of their interesting structural features is a single, adjacent, or nonadjacent tetrahydrofuran (THF) or tetrahydropyran (THP) system with one or two flanking hydroxyl group(s) at the center of a long hydrocarbon chain.Annonaceous acetogeninsOrganic compoundsLipids and lipid-like moleculesFatty AcylsFatty alcoholsAliphatic heteromonocyclic compoundsButenolidesCarbonyl compoundsDialkyl ethersEnoate estersEpoxidesHydrocarbon derivativesLactonesMonocarboxylic acids and derivativesOrganic oxidesOxacyclic compounds2-furanoneAliphatic heteromonocyclic compoundAlpha,beta-unsaturated carboxylic esterAnnonaceae acetogenin skeletonCarbonyl groupCarboxylic acid derivativeCarboxylic acid esterDialkyl etherDihydrofuranEnoate esterEtherHydrocarbon derivativeLactoneMonocarboxylic acid or derivativesOrganic oxideOrganic oxygen compoundOrganoheterocyclic compoundOrganooxygen compoundOxacycleOxiranelogp-0.18logs-2.68solubility1.34e+00 g/lmelting_pointMp 203-204° (chloride)logp-2.3pka_strongest_acidic6.65pka_strongest_basic-3.6iupac2-(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-yliumaverage_mass611.5254mono_mass611.161209944smilesOC[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]1OformulaC27H31O16inchiInChI=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/s1inchikeyRDFLLVCQYHQOBU-QZTFBGFRSA-Opolar_surface_area272.59refractivity148.4polarizability58.35rotatable_bond_count7acceptor_count15donor_count11physiological_charge0formal_charge1Specdb::MsMs73290Specdb::MsMs73291Specdb::MsMs73292Specdb::MsMs132438Specdb::MsMs132439Specdb::MsMs1324403978American cranberryType 1specificVaccinium macrocarpon13750AppleType 1specificMalus pumila283210AsparagusType 1specificAsparagus officinalis4686Black chokeberryType 1specificPhotinia melanocarpa6613390.00.00.0mg/100 gBlack elderberryType 1specificSambucus nigra420217.46153817.46153846217.461538462mg/100 gBlackcurrantType 1specificRibes nigrum785110.00.00.0mg/100 gCabbageType 1specificBrassica oleracea var. capitata371622.922.922.9mg/100 gChivesType 1specificAllium schoenoprasum74900Common beanType 1specificPhaseolus vulgaris38851.981.9800000191.980000019mg/100 gCommon grapeType 1specificVitis vinifera29760Common peaType 1specificPisum sativum3888FlaxseedType 1specificLinum usitatissimum4006Garden onionType 1specificAllium cepa4679GingerType 1specificZingiber officinale94328GooseberryType 1specificRibes uva-crispa1355180.00.00.0mg/100 gGrapeType 1specificVitis3603Grass peaType 1specificLathyrus sativus3860Highbush blueberryType 1specificVaccinium corymbosum69266Malus (Crab apple)Type 1specificMalus3749PineappleType 1specificAnanas comosus4615PomegranateType 1specificPunica granatum226633.264753.3895000183.140000105mg/100 gPotatoType 1specificSolanum tuberosum4113Prunus (Cherry, Plum)Type 1specificPrunus3754Red raspberryType 1specificRubus idaeus32247RedcurrantType 1specificRibes rubrum1752280.00.00.0mg/100 gRiceType 1specificOryza sativa4530Rose hipType 1specificRosa3764RoselleType 1specificHibiscus sabdariffa183260Sweet basilType 1specificOcimum basilicum39350Vaccinium (Blueberry, Cranberry, Huckleberry)Type 1specificVaccinium13749White cabbageType 1specificBrassica oleracea L. var. capitata L. f. alba DC.22.922.922.9mg/100 ganti polio538A substance that destroys or inhibits replication of viruses.anti viral689A substance that destroys or inhibits replication of viruses.emetic899pesticide1210Strictly, a substance intended to kill pests. In common usage, any substance used for controlling, preventing, or destroying animal, microbiological or plant pests.pigment1227An endogenous molecular entity that results in a colour of an organism as the consequence of the selective absorption of light.