1.0 2016-09-30 23:05:24 UTC 2020-05-11 20:30:57 UTC BMDB0003573 BMDB03573 Scopolamine (-)-Hyoscine (-)-Scopolamine (1S,3S,5R,6R,7S)-6,7-Epoxytropan-3-yl (2S)-3-hydroxy-2-phenylpropanoate 6,7-Epoxytropine tropate 6-beta,7-beta-Epoxy-3-alpha-tropanyl S-(-)-tropate alpha-(Hydroxymethyl)benzeneacetic acid 9-methyl-3-oxa-9-azatricyclo(3.3.1.0(2.4))non-7-yl ester Hyoscine Scopine (-)-tropate Transderm-scop (1S,3S,5R,6R,7S)-6,7-Epoxytropan-3-yl (2S)-3-hydroxy-2-phenylpropanoic acid 6,7-Epoxytropine tropic acid 6-b,7-b-Epoxy-3-a-tropanyl S-(-)-tropate 6-b,7-b-Epoxy-3-a-tropanyl S-(-)-tropic acid 6-beta,7-beta-Epoxy-3-alpha-tropanyl S-(-)-tropic acid 6-Β,7-β-epoxy-3-α-tropanyl S-(-)-tropate 6-Β,7-β-epoxy-3-α-tropanyl S-(-)-tropic acid a-(Hydroxymethyl)benzeneacetate 9-methyl-3-oxa-9-azatricyclo(3.3.1.0(2.4))non-7-yl ester a-(Hydroxymethyl)benzeneacetic acid 9-methyl-3-oxa-9-azatricyclo(3.3.1.0(2.4))non-7-yl ester alpha-(Hydroxymethyl)benzeneacetate 9-methyl-3-oxa-9-azatricyclo(3.3.1.0(2.4))non-7-yl ester Α-(hydroxymethyl)benzeneacetate 9-methyl-3-oxa-9-azatricyclo(3.3.1.0(2.4))non-7-yl ester Α-(hydroxymethyl)benzeneacetic acid 9-methyl-3-oxa-9-azatricyclo(3.3.1.0(2.4))non-7-yl ester Scopine (-)-tropic acid (+)-Hyoscine (+)-Scopolamine (-)-Hyoscine hydrobromide (-)-Scopolamine bromide (-)-Scopolamine hydrobromide Atrochin Atroquin Beldavrin Buscopan Epoxytropine tropate Euscopol Hydroscine hydrobromide Hyosceine Hyoscine bromide Hyoscine hydrobromide Hyoscyine hydrobromide Hyosol Hysco Isopto hyoscine Isoscopil Kwells L-Hyoscine hydrobromide L-Scopolamine-hydrobromide Methscopolamine bromide Oscine Pamine S-(-)-Tropate Scop Scopamin Scopine tropate Scopolamine bromide Scopolamine hydrobromide Scopolaminium bromide Scopolammonium bromide SEE Tranaxine Norhyoscine 6beta,7beta-Epoxy-3alpha-tropanyl S-(-)-tropate 6β,7β-Epoxy-3α-tropanyl S-(-)-tropate 9-Methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-ol (-)-tropate l-Scopolamine (-)-Atropine (-)-Hyoscyamine (S)-(-)-Hyoscyamine (S)-Atropine 1alphaH,5alphaH-Tropan-3alpha-yl (-)-tropate 1αH,5αH-Tropan-3α-yl (-)-tropate Cystospaz Daturine Duboisine Hyoscyamine L-Hyoscyamin l-Hyoscyamine l-Atropine l-Tropine tropate (±)-Atropine (±)-Hyoscyamine Atropin Atropine Atropinum sulfuricum Atropinum sulphuricum dl-Hyoscyamine Tropine (±)-tropate Tropine tropate dl-Tropyl tropate C17H21NO4 303.3529 303.147058165 (1R,2R,4S,5S,7S)-9-methyl-3-oxa-9-azatricyclo[3.3.1.0^{2,4}]nonan-7-yl (2S)-3-hydroxy-2-phenylpropanoate (1R,2R,4S,5S,7S)-9-methyl-3-oxa-9-azatricyclo[3.3.1.0^{2,4}]nonan-7-yl (2S)-3-hydroxy-2-phenylpropanoate 51-34-3 CN1[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)C1=CC=CC=C1 InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13-,14+,15-,16+/m1/s1 STECJAGHUSJQJN-FWXGHANASA-N belongs to the class of organic compounds known as beta hydroxy acids and derivatives. Beta hydroxy acids and derivatives are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom. Organic compounds Organic acids and derivatives Hydroxy acids and derivatives Beta hydroxy acids and derivatives Beta hydroxy acids and derivatives Amino acids and derivatives Azacyclic compounds Benzene and substituted derivatives Carbonyl compounds Carboxylic acid esters Dialkyl ethers Epoxides Hydrocarbon derivatives Monocarboxylic acids and derivatives Morpholines N-alkylpyrrolidines Organic oxides Organopnictogen compounds Oxacyclic compounds Piperidines Primary alcohols Trialkylamines Alcohol Amine Amino acid or derivatives Aromatic heteropolycyclic compound Azacycle Benzenoid Beta-hydroxy acid Carbonyl group Carboxylic acid derivative Carboxylic acid ester Dialkyl ether Ether Hydrocarbon derivative Monocarboxylic acid or derivatives Monocyclic benzene moiety Morpholine N-alkylpyrrolidine Organic nitrogen compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Oxacycle Oxazinane Oxirane Piperidine Primary alcohol Pyrrolidine Tertiary aliphatic amine Tertiary amine Aromatic heteropolycyclic compounds epoxide propanoate ester tertiary amino compound tropane alkaloid Solid logp 1.40 ALOGPS logs -1.66 ALOGPS logp 0.89 ChemAxon pka_strongest_acidic 15.15 ChemAxon pka_strongest_basic 6.95 ChemAxon iupac (1R,2R,4S,5S,7S)-9-methyl-3-oxa-9-azatricyclo[3.3.1.0^{2,4}]nonan-7-yl (2S)-3-hydroxy-2-phenylpropanoate ChemAxon average_mass 303.3529 ChemAxon mono_mass 303.147058165 ChemAxon smiles CN1[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)C1=CC=CC=C1 ChemAxon formula C17H21NO4 ChemAxon inchi InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13-,14+,15-,16+/m1/s1 ChemAxon inchikey STECJAGHUSJQJN-FWXGHANASA-N ChemAxon polar_surface_area 62.3 ChemAxon refractivity 79.72 ChemAxon polarizability 31.24 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 4 ChemAxon donor_count 1 ChemAxon physiological_charge 1 ChemAxon formal_charge 0 ChemAxon number_of_rings 4 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::NmrOneD 5187 Specdb::NmrOneD 28322 Specdb::NmrOneD 28323 Specdb::NmrOneD 28324 Specdb::NmrOneD 28325 Specdb::NmrOneD 28326 Specdb::NmrOneD 28327 Specdb::NmrOneD 28328 Specdb::NmrOneD 28329 Specdb::NmrOneD 28330 Specdb::NmrOneD 28331 Specdb::NmrOneD 28332 Specdb::NmrOneD 28333 Specdb::NmrOneD 28334 Specdb::NmrOneD 28335 Specdb::NmrOneD 28336 Specdb::NmrOneD 28337 Specdb::NmrOneD 28338 Specdb::NmrOneD 28339 Specdb::NmrOneD 28340 Specdb::NmrOneD 28341 Specdb::MsMs 49773 Specdb::MsMs 49774 Specdb::MsMs 49775 Specdb::MsMs 175179 Specdb::MsMs 175180 Specdb::MsMs 175181 Specdb::MsMs 446961 Specdb::MsMs 446962 Specdb::MsMs 446963 Specdb::MsMs 446964 Specdb::MsMs 446965 Specdb::MsMs 447279 Specdb::MsMs 2252686 Specdb::MsMs 2252965 Specdb::MsMs 2253806 Specdb::MsMs 2254759 Specdb::MsMs 2255807 Specdb::MsMs 2256714 Specdb::MsMs 2257886 Specdb::MsMs 2258660 Specdb::MsMs 2259899 Specdb::MsMs 2306868 Specdb::MsMs 2306869 Specdb::MsMs 2306870 Specdb::MsMs 3062347 Specdb::CMs 24273 Specdb::CMs 38633 Specdb::CMs 102683 Specdb::CMs 133390 Specdb::CMs 141124 Specdb::NmrTwoD 2023 Adipose Tissue 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 Brain 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 Epidermis 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 Neuron 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 DB00747 FDB023199 10194106 C01851 16794 SCOPOLAMINE Scopolamine C00002292 3433 Chemnitius, F. Method for the technical preparation of scopolamine. Journal fuer Praktische Chemie (Leipzig) (1928), 120 221-4.