1.0 2019-10-15 22:59:13 UTC 2019-10-15 22:59:14 UTC FDB093670 Atractyligenin 2-glucuronide C25H36O10 496.553 496.230847359 (2S,3S,4S,5R,6R)-6-{[(1R,4R,5R,7R,9R,10S,13R,15S)-5-carboxy-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecan-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (2S,3S,4S,5R,6R)-6-{[(1R,4R,5R,7R,9R,10S,13R,15S)-5-carboxy-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecan-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid [H][C@]12C[C@@]3(CC[C@]4([H])[C@@]([H])(C[C@]([H])(C[C@@]4(C)[C@]3([H])CC1)O[C@]1([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O)C(O)=O)[C@@]([H])(O)C2=C InChI=1S/C25H36O10/c1-10-11-3-4-15-24(2)9-12(34-23-18(28)16(26)17(27)19(35-23)22(32)33)7-13(21(30)31)14(24)5-6-25(15,8-11)20(10)29/h11-20,23,26-29H,1,3-9H2,2H3,(H,30,31)(H,32,33)/t11-,12-,13-,14-,15+,16+,17+,18-,19+,20+,23-,24-,25-/m1/s1 OYOQJMWAEWJXTA-WNFLXSAPSA-N belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. Diterpene glycosides Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene glycosides Aliphatic heteropolycyclic compounds Acetals Beta hydroxy acids and derivatives Carbonyl compounds Carboxylic acids Cyclic alcohols and derivatives Dicarboxylic acids and derivatives Hexoses Hydrocarbon derivatives Kaurane diterpenoids O-glucuronides O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Polyols Pyrans Secondary alcohols 1-o-glucuronide Acetal Alcohol Aliphatic heteropolycyclic compound Beta-hydroxy acid Carbonyl group Carboxylic acid Carboxylic acid derivative Cyclic alcohol Dicarboxylic acid or derivatives Diterpene glycoside Diterpenoid Glucuronic acid or derivatives Glycosyl compound Hexose monosaccharide Hydrocarbon derivative Hydroxy acid Kaurane diterpenoid Monosaccharide O-glucuronide O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Pyran Secondary alcohol logp 0.46 ALOGPS logs -2.43 ALOGPS solubility 1.83e+00 g/l ALOGPS logp 0.34 ChemAxon pka_strongest_acidic 3.27 ChemAxon pka_strongest_basic -0.74 ChemAxon iupac (2S,3S,4S,5R,6R)-6-{[(1R,4R,5R,7R,9R,10S,13R,15S)-5-carboxy-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecan-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid ChemAxon average_mass 496.553 ChemAxon mono_mass 496.230847359 ChemAxon smiles [H][C@]12C[C@@]3(CC[C@]4([H])[C@@]([H])(C[C@]([H])(C[C@@]4(C)[C@]3([H])CC1)O[C@]1([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O)C(O)=O)[C@@]([H])(O)C2=C ChemAxon formula C25H36O10 ChemAxon inchi InChI=1S/C25H36O10/c1-10-11-3-4-15-24(2)9-12(34-23-18(28)16(26)17(27)19(35-23)22(32)33)7-13(21(30)31)14(24)5-6-25(15,8-11)20(10)29/h11-20,23,26-29H,1,3-9H2,2H3,(H,30,31)(H,32,33)/t11-,12-,13-,14-,15+,16+,17+,18-,19+,20+,23-,24-,25-/m1/s1 ChemAxon inchikey OYOQJMWAEWJXTA-WNFLXSAPSA-N ChemAxon polar_surface_area 173.98 ChemAxon refractivity 118.17 ChemAxon polarizability 51.3 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 10 ChemAxon donor_count 6 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 134272 Specdb::CMs 142006 Specdb::MsMs 2694954 Specdb::MsMs 2694955 Specdb::MsMs 2694956 Specdb::MsMs 2987714 Specdb::MsMs 2987715 Specdb::MsMs 2987716 FOBI:030623