1.0 2020-03-10 17:02:15 UTC 2020-05-11 20:27:31 UTC BMDB0096164 BMDB96164 1-Hydroxypyrene glucuronide 1-OHP-Gluc 1-Hydroxypyrene-glucuronide (2S,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-(pyren-1-yloxy)oxane-2-carboxylate 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. Organic compounds Benzenoids Pyrenes Pyrenes 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 Aromatic heteropolycyclic compounds logp 2.24 ALOGPS logs -3.61 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 number_of_rings 5 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes 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 Kidney Wishart DS, Feunang YD, Marcu A, Guo AC, Liang K, Vazquez-Fresno R, Sajed T, Johnson D, Li C, Karu N, Sayeeda Z, Lo E, Assempour N, Berjanskii M, Singhal S, Arndt D, Liang Y, Badran H, Grant J, Serra-Cayuela A, Liu Y, Mandal R, Neveu V, Pon A, Knox C, Wilson M, Manach C, Scalbert A: HMDB 4.0: the human metabolome database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D608-D617. doi: 10.1093/nar/gkx1089. 29140435 Liver Wishart DS, Feunang YD, Marcu A, Guo AC, Liang K, Vazquez-Fresno R, Sajed T, Johnson D, Li C, Karu N, Sayeeda Z, Lo E, Assempour N, Berjanskii M, Singhal S, Arndt D, Liang Y, Badran H, Grant J, Serra-Cayuela A, Liu Y, Mandal R, Neveu V, Pon A, Knox C, Wilson M, Manach C, Scalbert A: HMDB 4.0: the human metabolome database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D608-D617. doi: 10.1093/nar/gkx1089. 29140435 59751652 FDB034571