1.0 2016-10-03 18:04:36 UTC 2020-05-11 20:25:08 UTC BMDB0010336 BMDB10336 Epinephrine glucuronide 2-Hydroxy-4-[1-hydroxy-2-(methylamino)ethyl]phenyl beta-D-glucopyranosiduronic acid 2-Hydroxy-4-[1-hydroxy-2-(methylamino)ethyl]phenyl beta-delta-glucopyranosiduronic acid L-Epinephrine glucuronide L-Epinephrine monoglucuronide (2S,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-{2-hydroxy-4-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenoxy}oxane-2-carboxylate C15H21NO9 359.3285 359.121631275 (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{2-hydroxy-4-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenoxy}oxane-2-carboxylic acid (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{2-hydroxy-4-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenoxy}oxane-2-carboxylic acid 54964-61-3 CNC[C@H](O)C1=CC=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C(O)=C1 InChI=1S/C15H21NO9/c1-16-5-8(18)6-2-3-9(7(17)4-6)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h2-4,8,10-13,15-21H,5H2,1H3,(H,22,23)/t8-,10-,11-,12+,13-,15+/m0/s1 BLTFFSZSAZRUSC-FYRJOLOESA-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 1,2-aminoalcohols 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Acetals Amino acids Aralkylamines Aromatic alcohols Beta hydroxy acids and derivatives Carbonyl compounds Carboxylic acids Dialkylamines Hydrocarbon derivatives Monocarboxylic acids and derivatives Monosaccharides O-glucuronides O-glycosyl compounds Organic oxides Organopnictogen compounds Oxacyclic compounds Oxanes Phenol ethers Phenoxy compounds Polyols Pyrans Secondary alcohols 1,2-aminoalcohol 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 1-o-glucuronide Acetal Alcohol Amine Amino acid Amino acid or derivatives Aralkylamine Aromatic alcohol Aromatic heteromonocyclic compound Benzenoid Beta-hydroxy acid Carbonyl group Carboxylic acid Carboxylic acid derivative Glucuronic acid or derivatives Hydrocarbon derivative Hydroxy acid Monocarboxylic acid or derivatives Monocyclic benzene moiety Monosaccharide O-glucuronide O-glycosyl compound Organic nitrogen compound Organic oxide Organoheterocyclic compound Organonitrogen compound Organopnictogen compound Oxacycle Oxane Phenol Phenol ether Phenolic glycoside Phenoxy compound Polyol Pyran Secondary alcohol Secondary aliphatic amine Secondary amine Aromatic heteromonocyclic compounds Solid logp -1.30 ALOGPS logs -0.93 ALOGPS logp -4.1 ChemAxon pka_strongest_acidic 2.73 ChemAxon pka_strongest_basic 9.14 ChemAxon iupac (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{2-hydroxy-4-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenoxy}oxane-2-carboxylic acid ChemAxon average_mass 359.3285 ChemAxon mono_mass 359.121631275 ChemAxon smiles CNC[C@H](O)C1=CC=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C(O)=C1 ChemAxon formula C15H21NO9 ChemAxon inchi InChI=1S/C15H21NO9/c1-16-5-8(18)6-2-3-9(7(17)4-6)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h2-4,8,10-13,15-21H,5H2,1H3,(H,22,23)/t8-,10-,11-,12+,13-,15+/m0/s1 ChemAxon inchikey BLTFFSZSAZRUSC-FYRJOLOESA-N ChemAxon polar_surface_area 168.94 ChemAxon refractivity 81.24 ChemAxon polarizability 34.37 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 10 ChemAxon donor_count 7 ChemAxon physiological_charge 0 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 10988 Specdb::CMs 39458 Specdb::CMs 149769 Specdb::CMs 173212 Specdb::CMs 279756 Specdb::MsMs 72324 Specdb::MsMs 72325 Specdb::MsMs 72326 Specdb::MsMs 131199 Specdb::MsMs 131200 Specdb::MsMs 131201 Specdb::MsMs 2705483 Specdb::MsMs 2705484 Specdb::MsMs 2705485 Specdb::MsMs 3003532 Specdb::MsMs 3003533 Specdb::MsMs 3003534 Specdb::NmrOneD 92392 Specdb::NmrOneD 92393 Specdb::NmrOneD 92394 Specdb::NmrOneD 92395 Specdb::NmrOneD 92396 Specdb::NmrOneD 92397 Specdb::NmrOneD 92398 Specdb::NmrOneD 92399 Specdb::NmrOneD 92400 Specdb::NmrOneD 92401 Specdb::NmrOneD 92402 Specdb::NmrOneD 92403 Specdb::NmrOneD 92404 Specdb::NmrOneD 92405 Specdb::NmrOneD 92406 Specdb::NmrOneD 92407 Specdb::NmrOneD 92408 Specdb::NmrOneD 92409 Specdb::NmrOneD 92410 Specdb::NmrOneD 92411 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 FDB027488 53480450 Beta-D-Glucuronides