1.0 2019-10-16 14:43:06 UTC 2019-10-16 14:43:06 UTC FDB093763 Umbelliferone glucuronide C15H14O9 338.268 338.063782031 (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2-oxo-2H-chromen-7-yl)oxy]oxane-2-carboxylic acid 7-hydroxycoumarin glucuronide [H][C@@]1(OC2=CC3=C(C=CC(=O)O3)C=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O InChI=1S/C15H14O9/c16-9-4-2-6-1-3-7(5-8(6)23-9)22-15-12(19)10(17)11(18)13(24-15)14(20)21/h1-5,10-13,15,17-19H,(H,20,21)/t10-,11-,12+,13-,15+/m0/s1 PRYLPCLGPXGILY-DKBOKBLXSA-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 beta-D-glucosiduronic acid logp -0.50 ALOGPS logs -1.51 ALOGPS solubility 1.05e+01 g/l ALOGPS logp -0.47 ChemAxon pka_strongest_acidic 2.98 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2-oxo-2H-chromen-7-yl)oxy]oxane-2-carboxylic acid ChemAxon average_mass 338.268 ChemAxon mono_mass 338.063782031 ChemAxon smiles [H][C@@]1(OC2=CC3=C(C=CC(=O)O3)C=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O ChemAxon formula C15H14O9 ChemAxon inchi InChI=1S/C15H14O9/c16-9-4-2-6-1-3-7(5-8(6)23-9)22-15-12(19)10(17)11(18)13(24-15)14(20)21/h1-5,10-13,15,17-19H,(H,20,21)/t10-,11-,12+,13-,15+/m0/s1 ChemAxon inchikey PRYLPCLGPXGILY-DKBOKBLXSA-N ChemAxon polar_surface_area 142.75 ChemAxon refractivity 75.54 ChemAxon polarizability 30.88 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 8 ChemAxon donor_count 4 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::NmrOneD 75612 Specdb::NmrOneD 75613 Specdb::NmrOneD 75614 Specdb::NmrOneD 75615 Specdb::NmrOneD 75616 Specdb::NmrOneD 75617 Specdb::NmrOneD 75618 Specdb::NmrOneD 75619 Specdb::NmrOneD 75620 Specdb::NmrOneD 75621 Specdb::NmrOneD 75622 Specdb::NmrOneD 75623 Specdb::NmrOneD 75624 Specdb::NmrOneD 75625 Specdb::NmrOneD 75626 Specdb::NmrOneD 75627 Specdb::NmrOneD 75628 Specdb::NmrOneD 75629 Specdb::NmrOneD 75630 Specdb::NmrOneD 75631 Specdb::MsMs 2332370 Specdb::MsMs 2332371 Specdb::MsMs 2332372 Specdb::MsMs 2632883 Specdb::MsMs 2632884 Specdb::MsMs 2632885 Specdb::CMs 169936 FOBI:030526