1.0 2019-10-15 21:03:39 UTC 2019-10-15 21:03:39 UTC FDB093643 4-Methylumbelliferone glucuronide C16H16O9 352.295 352.079432095 (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]oxane-2-carboxylic acid (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(4-methyl-2-oxochromen-7-yl)oxy]oxane-2-carboxylic acid [H][C@@]1(OC2=CC3=C(C=C2)C(C)=CC(=O)O3)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O InChI=1S/C16H16O9/c1-6-4-10(17)24-9-5-7(2-3-8(6)9)23-16-13(20)11(18)12(19)14(25-16)15(21)22/h2-5,11-14,16,18-20H,1H3,(H,21,22)/t11-,12-,13+,14-,16+/m0/s1 ARQXEQLMMNGFDU-JHZZJYKESA-N belongs to the class of organic compounds known as coumarin glycosides. These are aromatic compounds containing a carbohydrate moiety glycosidically bound to a coumarin moiety. Coumarin glycosides Organic compounds Phenylpropanoids and polyketides Coumarins and derivatives Coumarin glycosides Aromatic heteropolycyclic compounds 1-benzopyrans Acetals Benzenoids Beta hydroxy acids and derivatives Carbonyl compounds Carboxylic acids Heteroaromatic compounds Hydrocarbon derivatives Lactones Monocarboxylic acids and derivatives Monosaccharides O-glucuronides O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Phenolic glycosides Polyols Pyranones and derivatives Secondary alcohols 1-benzopyran 1-o-glucuronide Acetal Alcohol Aromatic heteropolycyclic compound Benzenoid Benzopyran Beta-hydroxy acid Carbonyl group Carboxylic acid Carboxylic acid derivative Coumarin o-glycoside Coumarin-7-o-glycoside Glucuronic acid or derivatives Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Hydroxy acid Lactone Monocarboxylic acid or derivatives Monosaccharide O-glucuronide O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenolic glycoside Polyol Pyran Pyranone Secondary alcohol coumarins glycoside logp -0.22 ALOGPS logs -1.78 ALOGPS solubility 5.79e+00 g/l ALOGPS logp -0.17 ChemAxon pka_strongest_acidic 2.97 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]oxane-2-carboxylic acid ChemAxon average_mass 352.295 ChemAxon mono_mass 352.079432095 ChemAxon smiles [H][C@@]1(OC2=CC3=C(C=C2)C(C)=CC(=O)O3)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O ChemAxon formula C16H16O9 ChemAxon inchi InChI=1S/C16H16O9/c1-6-4-10(17)24-9-5-7(2-3-8(6)9)23-16-13(20)11(18)12(19)14(25-16)15(21)22/h2-5,11-14,16,18-20H,1H3,(H,21,22)/t11-,12-,13+,14-,16+/m0/s1 ChemAxon inchikey ARQXEQLMMNGFDU-JHZZJYKESA-N ChemAxon polar_surface_area 142.75 ChemAxon refractivity 79.82 ChemAxon polarizability 33 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 8 ChemAxon donor_count 4 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 169712 Specdb::NmrOneD 73792 Specdb::NmrOneD 73793 Specdb::NmrOneD 73794 Specdb::NmrOneD 73795 Specdb::NmrOneD 73796 Specdb::NmrOneD 73797 Specdb::NmrOneD 73798 Specdb::NmrOneD 73799 Specdb::NmrOneD 73800 Specdb::NmrOneD 73801 Specdb::NmrOneD 73802 Specdb::NmrOneD 73803 Specdb::NmrOneD 73804 Specdb::NmrOneD 73805 Specdb::NmrOneD 73806 Specdb::NmrOneD 73807 Specdb::NmrOneD 73808 Specdb::NmrOneD 73809 Specdb::NmrOneD 73810 Specdb::NmrOneD 73811 Specdb::MsMs 240397 Specdb::MsMs 240398 Specdb::MsMs 240399 Specdb::MsMs 242452 Specdb::MsMs 242453 Specdb::MsMs 242454 Specdb::MsMs 2237394 Specdb::MsMs 2238148 Specdb::MsMs 2239450 Specdb::MsMs 2240130 Specdb::MsMs 2241556 Specdb::MsMs 2241885 Specdb::MsMs 2241923 Specdb::MsMs 2242180 Specdb::MsMs 2243706 Specdb::MsMs 2243931 Specdb::MsMs 2471868 Specdb::MsMs 2471869 Specdb::MsMs 2471870 Specdb::MsMs 2494499 Specdb::MsMs 2494500 Specdb::MsMs 2494501 FOBI:030528