1.02019-10-15 23:04:19 UTC2019-10-15 23:04:20 UTCFDB093687Daidzein diglucuronideC27H26O16606.489606.122084757(2S,3S,4S,5R,6S)-6-[4-(7-{[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}-4-oxo-4H-chromen-3-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid(2S,3S,4S,5R,6S)-6-[4-(7-{[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}-4-oxochromen-3-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid[H][C@@]1(OC2=CC=C(C=C2)C2=COC3=C(C=CC(O[C@]4([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]4([H])O)=C3)C2=O)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])OInChI=1S/C27H26O16/c28-15-12-6-5-11(41-27-21(34)17(30)19(32)23(43-27)25(37)38)7-14(12)39-8-13(15)9-1-3-10(4-2-9)40-26-20(33)16(29)18(31)22(42-26)24(35)36/h1-8,16-23,26-27,29-34H,(H,35,36)(H,37,38)/t16-,17-,18-,19-,20+,21+,22-,23-,26+,27+/m0/s1NSJKNMPSMHSBQD-MWBUVXCNSA-N belongs to the class of organic compounds known as isoflavonoid o-glycosides. These are o-glycosylated derivatives of isoflavonoids, which are natural products derived from 3-phenylchromen-4-one.Isoflavonoid O-glycosidesOrganic compoundsPhenylpropanoids and polyketidesIsoflavonoidsIsoflavonoid O-glycosidesAromatic heteropolycyclic compoundsAcetalsAlkyl glycosidesBeta hydroxy acids and derivativesCarbonyl compoundsCarboxylic acidsChromonesDicarboxylic acids and derivativesFatty acyl glycosides of mono- and disaccharidesHeteroaromatic compoundsHydrocarbon derivativesIsoflavonesMonosaccharidesO-glucuronidesO-glycosyl compoundsOrganic oxidesOxacyclic compoundsOxanesPhenol ethersPhenolic glycosidesPhenoxy compoundsPolyolsPyranones and derivativesSecondary alcohols1-benzopyran1-o-glucuronideAcetalAlcoholAlkyl glycosideAromatic heteropolycyclic compoundBenzenoidBenzopyranBeta-hydroxy acidCarbonyl groupCarboxylic acidCarboxylic acid derivativeChromoneDicarboxylic acid or derivativesFatty acylFatty acyl glycosideFatty acyl glycoside of mono- or disaccharideGlucuronic acid or derivativesGlycosyl compoundHeteroaromatic compoundHydrocarbon derivativeHydroxy acidIsoflavoneIsoflavonoid o-glycosideIsoflavonoid-4p-o-glycosideIsoflavonoid-7-o-glycosideMonocyclic benzene moietyMonosaccharideO-glucuronideO-glycosyl compoundOrganic oxideOrganic oxygen compoundOrganoheterocyclic compoundOrganooxygen compoundOxacycleOxanePhenol etherPhenolic glycosidePhenoxy compoundPolyolPyranPyranoneSecondary alcohollogp0.21logs-2.75solubility1.07e+00 g/llogp-1.2pka_strongest_acidic2.7pka_strongest_basic-3.7iupac(2S,3S,4S,5R,6S)-6-[4-(7-{[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}-4-oxo-4H-chromen-3-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acidaverage_mass606.489mono_mass606.122084757smiles[H][C@@]1(OC2=CC=C(C=C2)C2=COC3=C(C=CC(O[C@]4([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]4([H])O)=C3)C2=O)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])OformulaC27H26O16inchiInChI=1S/C27H26O16/c28-15-12-6-5-11(41-27-21(34)17(30)19(32)23(43-27)25(37)38)7-14(12)39-8-13(15)9-1-3-10(4-2-9)40-26-20(33)16(29)18(31)22(42-26)24(35)36/h1-8,16-23,26-27,29-34H,(H,35,36)(H,37,38)/t16-,17-,18-,19-,20+,21+,22-,23-,26+,27+/m0/s1inchikeyNSJKNMPSMHSBQD-MWBUVXCNSA-Npolar_surface_area259.2refractivity133.73polarizability57.23rotatable_bond_count7acceptor_count16donor_count8physiological_charge-2formal_charge0Specdb::CMs479397Specdb::CMs479398Specdb::CMs479399Specdb::CMs479400Specdb::CMs479401Specdb::CMs479402Specdb::CMs479403Specdb::CMs479404Specdb::CMs479405Specdb::CMs479406Specdb::CMs479407Specdb::CMs479408Specdb::CMs479409Specdb::CMs479410Specdb::CMs479411Specdb::CMs479412Specdb::CMs479413Specdb::CMs479414Specdb::CMs479415Specdb::CMs479416Specdb::CMs479417Specdb::CMs479418Specdb::CMs479419Specdb::CMs479420Specdb::CMs479421Specdb::NmrOneD74852Specdb::NmrOneD74853Specdb::NmrOneD74854Specdb::NmrOneD74855Specdb::NmrOneD74856Specdb::NmrOneD74857Specdb::NmrOneD74858Specdb::NmrOneD74859Specdb::NmrOneD74860Specdb::NmrOneD74861Specdb::NmrOneD74862Specdb::NmrOneD74863Specdb::NmrOneD74864Specdb::NmrOneD74865Specdb::NmrOneD74866Specdb::NmrOneD74867Specdb::NmrOneD74868Specdb::NmrOneD74869Specdb::NmrOneD74870Specdb::NmrOneD74871Specdb::MsMs2419590Specdb::MsMs2419591Specdb::MsMs2419592Specdb::MsMs2543036Specdb::MsMs2543037Specdb::MsMs2543038FOBI:030533