1.0 2019-10-15 23:04:19 UTC 2019-10-15 23:04:20 UTC FDB093687 Daidzein diglucuronide C27H26O16 606.489 606.122084757 (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])O InChI=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/s1 NSJKNMPSMHSBQD-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-glycosides Organic compounds Phenylpropanoids and polyketides Isoflavonoids Isoflavonoid O-glycosides Aromatic heteropolycyclic compounds Acetals Alkyl glycosides Beta hydroxy acids and derivatives Carbonyl compounds Carboxylic acids Chromones Dicarboxylic acids and derivatives Fatty acyl glycosides of mono- and disaccharides Heteroaromatic compounds Hydrocarbon derivatives Isoflavones Monosaccharides O-glucuronides O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Phenol ethers Phenolic glycosides Phenoxy compounds Polyols Pyranones and derivatives Secondary alcohols 1-benzopyran 1-o-glucuronide Acetal Alcohol Alkyl glycoside Aromatic heteropolycyclic compound Benzenoid Benzopyran Beta-hydroxy acid Carbonyl group Carboxylic acid Carboxylic acid derivative Chromone Dicarboxylic acid or derivatives Fatty acyl Fatty acyl glycoside Fatty acyl glycoside of mono- or disaccharide Glucuronic acid or derivatives Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Hydroxy acid Isoflavone Isoflavonoid o-glycoside Isoflavonoid-4p-o-glycoside Isoflavonoid-7-o-glycoside Monocyclic benzene moiety Monosaccharide O-glucuronide O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol ether Phenolic glycoside Phenoxy compound Polyol Pyran Pyranone Secondary alcohol logp 0.21 ALOGPS logs -2.75 ALOGPS solubility 1.07e+00 g/l ALOGPS logp -1.2 ChemAxon pka_strongest_acidic 2.7 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac (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 ChemAxon average_mass 606.489 ChemAxon mono_mass 606.122084757 ChemAxon smiles [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])O ChemAxon formula C27H26O16 ChemAxon inchi InChI=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/s1 ChemAxon inchikey NSJKNMPSMHSBQD-MWBUVXCNSA-N ChemAxon polar_surface_area 259.2 ChemAxon refractivity 133.73 ChemAxon polarizability 57.23 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 16 ChemAxon donor_count 8 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 2419590 Specdb::MsMs 2419591 Specdb::MsMs 2419592 Specdb::MsMs 2543036 Specdb::MsMs 2543037 Specdb::MsMs 2543038 Specdb::NmrOneD 74852 Specdb::NmrOneD 74853 Specdb::NmrOneD 74854 Specdb::NmrOneD 74855 Specdb::NmrOneD 74856 Specdb::NmrOneD 74857 Specdb::NmrOneD 74858 Specdb::NmrOneD 74859 Specdb::NmrOneD 74860 Specdb::NmrOneD 74861 Specdb::NmrOneD 74862 Specdb::NmrOneD 74863 Specdb::NmrOneD 74864 Specdb::NmrOneD 74865 Specdb::NmrOneD 74866 Specdb::NmrOneD 74867 Specdb::NmrOneD 74868 Specdb::NmrOneD 74869 Specdb::NmrOneD 74870 Specdb::NmrOneD 74871 Specdb::CMs 479397 Specdb::CMs 479398 Specdb::CMs 479399 Specdb::CMs 479400 Specdb::CMs 479401 Specdb::CMs 479402 Specdb::CMs 479403 Specdb::CMs 479404 Specdb::CMs 479405 Specdb::CMs 479406 Specdb::CMs 479407 Specdb::CMs 479408 Specdb::CMs 479409 Specdb::CMs 479410 Specdb::CMs 479411 Specdb::CMs 479412 Specdb::CMs 479413 Specdb::CMs 479414 Specdb::CMs 479415 Specdb::CMs 479416 Specdb::CMs 479417 Specdb::CMs 479418 Specdb::CMs 479419 Specdb::CMs 479420 Specdb::CMs 479421 FOBI:030533