1.0 2020-03-10 17:02:54 UTC 2020-05-11 20:27:47 UTC BMDB0096204 BMDB96204 Pyrogallol-2-O-glucuronide (2S,3S,4S,5R,6S)-6-(2,6-Dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylate C12H14O9 302.2342 302.063782046 (2S,3S,4S,5R,6S)-6-(2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (2S,3S,4S,5R,6S)-6-(2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid O[C@@H]1[C@@H](O)[C@H](OC2=C(O)C=CC=C2O)O[C@@H]([C@H]1O)C(O)=O InChI=1S/C12H14O9/c13-4-2-1-3-5(14)9(4)20-12-8(17)6(15)7(16)10(21-12)11(18)19/h1-3,6-8,10,12-17H,(H,18,19)/t6-,7-,8+,10-,12+/m0/s1 SOHXEAWMMVSJFL-COGRHJPHSA-N belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Phenolic glycosides 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Acetals Beta hydroxy acids and derivatives Carbonyl compounds Carboxylic acids Hexoses Hydrocarbon derivatives Monocarboxylic acids and derivatives O-glucuronides O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Phenol ethers Phenoxy compounds Polyols Pyrans Resorcinols Secondary alcohols 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 1-o-glucuronide Acetal Alcohol Aromatic heteromonocyclic compound Benzenoid Beta-hydroxy acid Carbonyl group Carboxylic acid Carboxylic acid derivative Glucuronic acid or derivatives Hexose monosaccharide Hydrocarbon derivative Hydroxy acid Monocarboxylic acid or derivatives Monocyclic benzene moiety Monosaccharide O-glucuronide O-glycosyl compound Organic oxide Organoheterocyclic compound Oxacycle Oxane Phenol Phenol ether Phenolic glycoside Phenoxy compound Polyol Pyran Resorcinol Secondary alcohol Aromatic heteromonocyclic compounds logp -0.22 ALOGPS logs -0.94 ALOGPS logp -0.89 ChemAxon pka_strongest_acidic 2.98 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac (2S,3S,4S,5R,6S)-6-(2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid ChemAxon average_mass 302.2342 ChemAxon mono_mass 302.063782046 ChemAxon smiles O[C@@H]1[C@@H](O)[C@H](OC2=C(O)C=CC=C2O)O[C@@H]([C@H]1O)C(O)=O ChemAxon formula C12H14O9 ChemAxon inchi InChI=1S/C12H14O9/c13-4-2-1-3-5(14)9(4)20-12-8(17)6(15)7(16)10(21-12)11(18)19/h1-3,6-8,10,12-17H,(H,18,19)/t6-,7-,8+,10-,12+/m0/s1 ChemAxon inchikey SOHXEAWMMVSJFL-COGRHJPHSA-N ChemAxon polar_surface_area 156.91 ChemAxon refractivity 64.01 ChemAxon polarizability 26.45 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 9 ChemAxon donor_count 6 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon number_of_rings 2 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::CMs 33885 Specdb::CMs 48005 Specdb::CMs 134775 Specdb::CMs 142509 Specdb::CMs 147051 Specdb::CMs 147054 Specdb::CMs 279573 Specdb::MsMs 888142 Specdb::MsMs 888143 Specdb::MsMs 888144 Specdb::MsMs 929818 Specdb::MsMs 929819 Specdb::MsMs 929820 Specdb::MsMs 3224278 Specdb::MsMs 3224279 Specdb::MsMs 3224280 Specdb::MsMs 3224281 Specdb::MsMs 3224282 Specdb::MsMs 3224283 Specdb::NmrOneD 55562 Specdb::NmrOneD 55563 Specdb::NmrOneD 55564 Specdb::NmrOneD 55565 Specdb::NmrOneD 55566 Specdb::NmrOneD 55567 Specdb::NmrOneD 55568 Specdb::NmrOneD 55569 Specdb::NmrOneD 55570 Specdb::NmrOneD 55571 Specdb::NmrOneD 55572 Specdb::NmrOneD 55573 Specdb::NmrOneD 55574 Specdb::NmrOneD 55575 Specdb::NmrOneD 55576 Specdb::NmrOneD 55577 Specdb::NmrOneD 55578 Specdb::NmrOneD 55579 Specdb::NmrOneD 55580 Specdb::NmrOneD 55581 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 FDB093750 122553541 89612