1.0 2019-08-07 19:37:14 UTC 2025-11-19 03:04:15 UTC FDB034571 1-Hydroxypyrene glucuronide C22H18O7 394.3741 394.10525293 (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(pyren-1-yloxy)oxane-2-carboxylic acid (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(pyren-1-yloxy)oxane-2-carboxylic acid O[C@@H]1[C@@H](O)[C@H](OC2=C3C=CC4=CC=CC5=C4C3=C(C=C2)C=C5)O[C@@H]([C@H]1O)C(O)=O InChI=1S/C22H18O7/c23-17-18(24)20(21(26)27)29-22(19(17)25)28-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9,17-20,22-25H,(H,26,27)/t17-,18-,19+,20-,22+/m0/s1 BUCREAQPYGLZLI-SXFAUFNYSA-N belongs to the class of organic compounds known as pyrenes. Pyrenes are compounds containing a pyrene moiety, which consists four fused benzene rings, resulting in a flat aromatic system. Pyrenes Organic compounds Benzenoids Pyrenes Aromatic heteropolycyclic compounds Acetals Beta hydroxy acids and derivatives Carbonyl compounds Carboxylic acids Hydrocarbon derivatives Monocarboxylic acids and derivatives Monosaccharides Naphthalenes O-glucuronides O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Phenanthrenes and derivatives Phenolic glycosides Polyols Pyrans Secondary alcohols 1-o-glucuronide Acetal Alcohol Aromatic heteropolycyclic compound Beta-hydroxy acid Carbonyl group Carboxylic acid Carboxylic acid derivative Glucuronic acid or derivatives Glycosyl compound Hydrocarbon derivative Hydroxy acid Monocarboxylic acid or derivatives Monosaccharide Naphthalene O-glucuronide O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenanthrene Phenolic glycoside Polyol Pyran Pyrene Secondary alcohol logp 2.24 ALOGPS logs -3.61 ALOGPS solubility 9.73e-02 g/l ALOGPS logp 2.03 ChemAxon pka_strongest_acidic 3.78 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(pyren-1-yloxy)oxane-2-carboxylic acid ChemAxon average_mass 394.3741 ChemAxon mono_mass 394.10525293 ChemAxon smiles O[C@@H]1[C@@H](O)[C@H](OC2=C3C=CC4=CC=CC5=C4C3=C(C=C2)C=C5)O[C@@H]([C@H]1O)C(O)=O ChemAxon formula C22H18O7 ChemAxon inchi InChI=1S/C22H18O7/c23-17-18(24)20(21(26)27)29-22(19(17)25)28-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9,17-20,22-25H,(H,26,27)/t17-,18-,19+,20-,22+/m0/s1 ChemAxon inchikey BUCREAQPYGLZLI-SXFAUFNYSA-N ChemAxon polar_surface_area 116.45 ChemAxon refractivity 100.72 ChemAxon polarizability 39.53 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 7 ChemAxon donor_count 4 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 36660 Specdb::CMs 47892 Specdb::CMs 174448 Specdb::MsMs 915355 Specdb::MsMs 915356 Specdb::MsMs 915357 Specdb::MsMs 963766 Specdb::MsMs 963767 Specdb::MsMs 963768 Specdb::MsMs 2380967 Specdb::MsMs 2380968 Specdb::MsMs 2380969 Specdb::MsMs 2558409 Specdb::MsMs 2558410 Specdb::MsMs 2558411 HMDB0059759 Anatidae Type 1 specific Anatidae 8830 Beefalo Type 1 specific Bos taurus X Bison bison 297284 Bison Type 1 specific Bison bison 9901 Buffalo Type 1 specific Bubalus bubalis 89462 Cattle (Beef, Veal) Type 1 specific Bos taurus 9913 Chicken Type 1 specific Gallus gallus 9031 Columbidae (Dove, Pigeon) Type 1 specific Columbidae 8930 Deer Type 1 specific Cervidae 9850 Domestic goat Type 1 specific Capra aegagrus hircus 9925 Domestic pig Type 1 specific Sus scrofa domestica 9825 Elk Type 1 specific Cervus canadensis 1574408 Emu Type 1 specific Dromaius novaehollandiae 8790 European rabbit Type 1 specific Oryctolagus 9984 Greylag goose Type 1 specific Anser anser 8843 Guinea hen Type 1 specific Numida meleagris 8996 Horse Type 1 specific Equus caballus 9796 Mallard duck Type 1 specific Anas platyrhynchos 8839 Mountain hare Type 1 specific Lepus timidus 62621 Mule deer Type 1 specific Odocoileus 9871 Ostrich Type 1 specific Struthio camelus 8801 Pheasant Type 1 specific Phasianus colchicus 9054 Quail Type 1 specific Phasianidae 9005 Rabbit Type 1 specific Leporidae 9979 Rock ptarmigan Type 1 specific Lagopus muta 64668 Sheep (Mutton, Lamb) Type 1 specific Ovis aries 9940 Squab Type 1 specific Columba 8931 Turkey Type 1 specific Meleagris gallopavo 9103 Velvet duck Type 1 specific Melanitta fusca 371864 Wild boar Type 1 specific Sus scrofa 9823