1.0 2016-09-30 22:50:37 UTC 2020-05-11 20:23:05 UTC BMDB0002062 BMDB02062 Norepinephrine sulfate Norepinephrine sulfuric acid Norepinephrine sulphate Norepinephrine sulphuric acid Noradrenaline sulfate Noradrenaline sulfoconjugate Noradrenaline sulphate Norepinephrine-3-O-sulfate Norepinephrine-3-O-sulphate Norepinephrine-O-sulfate Norepinephrine-O-sulphate {4-[(1R)-2-amino-1-hydroxyethyl]-2-hydroxyphenyl}oxidanesulfonate {4-[(1R)-2-amino-1-hydroxyethyl]-2-hydroxyphenyl}oxidanesulphonate {4-[(1R)-2-amino-1-hydroxyethyl]-2-hydroxyphenyl}oxidanesulphonic acid Norepinephrine sulfate C8H11NO6S 249.241 249.030707779 {4-[(1R)-2-amino-1-hydroxyethyl]-2-hydroxyphenyl}oxidanesulfonic acid norepinephrine sulfate 77469-51-3 NC[C@H](O)C1=CC(O)=C(OS(O)(=O)=O)C=C1 InChI=1S/C8H11NO6S/c9-4-7(11)5-1-2-8(6(10)3-5)15-16(12,13)14/h1-3,7,10-11H,4,9H2,(H,12,13,14)/t7-/m0/s1 CVJMZWLHUCMEKO-ZETCQYMHSA-N belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group. Organic compounds Organic acids and derivatives Organic sulfuric acids and derivatives Arylsulfates Phenylsulfates 1,2-aminoalcohols 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Aralkylamines Aromatic alcohols Hydrocarbon derivatives Monoalkylamines Organic oxides Organopnictogen compounds Phenoxy compounds Secondary alcohols Sulfuric acid monoesters 1,2-aminoalcohol 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid Alcohol Amine Aralkylamine Aromatic alcohol Aromatic homomonocyclic compound Benzenoid Hydrocarbon derivative Monocyclic benzene moiety Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Phenol Phenoxy compound Phenylsulfate Primary aliphatic amine Primary amine Secondary alcohol Sulfate-ester Sulfuric acid ester Sulfuric acid monoester Aromatic homomonocyclic compounds Solid logp -1.65 ALOGPS logs -1.62 ALOGPS logp -0.97 ChemAxon pka_strongest_acidic -2.2 ChemAxon pka_strongest_basic 9.06 ChemAxon iupac {4-[(1R)-2-amino-1-hydroxyethyl]-2-hydroxyphenyl}oxidanesulfonic acid ChemAxon average_mass 249.241 ChemAxon mono_mass 249.030707779 ChemAxon smiles NC[C@H](O)C1=CC(O)=C(OS(O)(=O)=O)C=C1 ChemAxon formula C8H11NO6S ChemAxon inchi InChI=1S/C8H11NO6S/c9-4-7(11)5-1-2-8(6(10)3-5)15-16(12,13)14/h1-3,7,10-11H,4,9H2,(H,12,13,14)/t7-/m0/s1 ChemAxon inchikey CVJMZWLHUCMEKO-ZETCQYMHSA-N ChemAxon polar_surface_area 130.08 ChemAxon refractivity 54.45 ChemAxon polarizability 22.16 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 6 ChemAxon donor_count 4 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon number_of_rings 1 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::CMs 9531 Specdb::CMs 38250 Specdb::CMs 135111 Specdb::CMs 142845 Specdb::NmrOneD 109198 Specdb::NmrOneD 109199 Specdb::NmrOneD 109200 Specdb::NmrOneD 109201 Specdb::NmrOneD 109202 Specdb::NmrOneD 109203 Specdb::NmrOneD 109204 Specdb::NmrOneD 109205 Specdb::NmrOneD 109206 Specdb::NmrOneD 109207 Specdb::NmrOneD 109208 Specdb::NmrOneD 109209 Specdb::NmrOneD 109210 Specdb::NmrOneD 109211 Specdb::NmrOneD 109212 Specdb::NmrOneD 109213 Specdb::NmrOneD 109214 Specdb::NmrOneD 109215 Specdb::NmrOneD 109216 Specdb::NmrOneD 109217 Specdb::MsMs 90528 Specdb::MsMs 90529 Specdb::MsMs 90530 Specdb::MsMs 153705 Specdb::MsMs 153706 Specdb::MsMs 153707 Specdb::MsMs 2346662 Specdb::MsMs 2346663 Specdb::MsMs 2346664 Specdb::MsMs 2591551 Specdb::MsMs 2591552 Specdb::MsMs 2591553 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 FDB022825 110309 123747 90022