Scopolamine
precursor
Showing entry for Scopolamine
Identification
- PhytoHub ID
- PHUB000835
- Name
- Scopolamine
- Systematic Name
- Not Available
- Synonyms
- 6,7-Epoxytropine tropate
- Hyoscine
- Scopine tropate
- CAS Number
- Not Available
- Average Mass
- 303.358
- Monoisotopic Mass
- 303.14705816
- Chemical Formula
- C17H21NO4
- IUPAC Name
- 9-methyl-3-oxa-9-azatricyclo[3.3.1.0^{2,4}]nonan-7-yl (2S)-3-hydroxy-2-phenylpropanoate
- InChI Key
- STECJAGHUSJQJN-PMFPHFEJSA-N
- InChI Identifier
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
- SMILES
[H][C@](CO)(C(=O)OC1CC2C3OC3C(C1)N2C)C1=CC=CC=C1
- Structure
Structure for Scopolamine
Calculated Properties
- Solubility (ALOGPS)
- 6.61e+00 g/l
- LogS (ALOGPS)
- -1.66
- LogP (ALOGPS)
- 1.40
- Hydrogen Acceptors
- 4
- Hydrogen Donors
- 1
- Rotatable Bond Count
- 5
- Polar Surface Area
- 62.300000000000004
- Refractivity
- 79.72130000000001
- Polarizability
- 31.681800817173073
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- 6.953523808607151
- pKa (strongest acidic)
- 15.145739865848089
- Number of Rings
- 4
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
Taxonomy as Food Phytochemical
- Family
- N-containing compounds
- Class
- Alkaloids
- Sub-class
- Miscellaneous alkaloids
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Hydroxy acids and derivatives
- Super-class
- Organic acids and derivatives
- Sub-class
- Beta hydroxy acids and derivatives
- Direct Parent Name
- Beta hydroxy acids and derivatives
- Alternative Parent Names
- ["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"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["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"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (42.01001472,1.071332488);(42.03382302,1.361068357);(52.01817382,1.062219199);(68.04947222,4.462981189);(91.05422362,3.271509887);(94.02873712,2.387827577);(94.06512142,3.053450285);(95.03656172,1.827059289);(96.04438632,7.184254083);(96.08077062,1.802964291);(97.05221092,1.715523514);(98.06003552,1.398193173);(108.0443863,1.42729327);(109.0522109,1.870731192);(110.0600355,12.3487422);(111.0678601,1.96911392);(112.0756847,2.931119706);(119.0491377,1.996995773);(120.0569623,3.144525827);(121.0647869,27.98781773);(122.0681891,2.554628347);(125.0835093,1.255775011);(138.0913339,1.320735454);(139.0991585,1.197996773);(149.059701,1.696245165);(154.086248,1.003782812);(182.0811621,1.466959992);(260.1281097,1.530022841);(262.1437589,1.417053254);(286.1437589,1.160488332);(288.1230238,1.12158907) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (79.05477522,1.362950936);(103.0547752,5.47878864);(105.0704253,0.521325398);(107.0860754,0.415261739);(119.0496898,0.4491660376);(121.0653399,3.157330085);(122.0605889,0.3254360533);(123.08099,0.8214763996);(124.0762389,0.8958086586);(126.091889,0.9163876152);(128.1075391,0.2740222973);(133.0653399,0.4981963272);(134.0605889,0.1392382293);(135.08099,0.3051250137);(136.0762389,1.862032728);(138.091889,11.92419546);(140.1075391,0.7175572447);(149.0602545,12.22915845);(150.0555035,0.1745827042);(151.0759046,0.2643527407);(155.1072047,0.1935560752);(156.1024537,2.655137351);(157.1228548,0.1935560752);(167.0708192,0.5507425894);(226.107933,0.2161577225);(260.1286684,0.286700831);(268.1337538,0.3970640223);(272.1286684,0.1745893502);(286.1443185,23.9430221);(288.1235831,0.5502818096);(304.1548832,28.10679931) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (68.99765427,0.476789009);(71.01330434,0.4281751684);(79.05477522,5.2356769);(96.08132432,3.636107087);(103.0547752,7.523588786);(105.0704253,1.279924815);(110.0605889,1.11555744);(112.0762389,0.9879678491);(114.091889,0.6503857393);(117.0340398,1.021070488);(119.0496898,1.157234278);(120.0813243,0.6748155554);(121.0653399,1.958089845);(133.0653399,1.973754933);(136.0762389,2.496296761);(138.091889,23.93382103);(140.0711536,0.5119020896);(149.0602545,14.92582547);(151.0759046,1.029057184);(156.1024537,1.962023342);(208.0973683,0.5839168362);(242.1181038,2.337982974);(244.1337538,1.255868795);(260.1286684,1.548735908);(268.1337538,1.809966465);(272.1286684,0.7019050232);(274.1443185,0.5927616034);(286.1443185,11.79211914);(286.1443185,0.6004510697);(288.1235831,0.4357222071);(304.1548832,5.362506205) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (43.05477522,1.45482388);(54.03437413,3.378877517);(56.05002419,7.931473501);(58.06567426,1.342909191);(71.01330434,1.017422872);(79.05477522,4.001407273);(82.06567426,4.320641682);(84.08132432,1.528267744);(91.05477522,1.748160826);(95.04968984,2.12963903);(96.04493881,1.625288129);(96.08132432,2.617954282);(97.06533991,1.189654761);(103.0547752,8.670726014);(105.0704253,2.575226038);(110.0605889,6.078984191);(112.0762389,3.322147014);(114.091889,1.406825963);(117.0340398,3.029358418);(119.0496898,3.032265211);(121.0653399,1.162723038);(122.0605889,2.523220393);(123.0446045,1.188283637);(124.0762389,4.593998529);(126.091889,2.950715823);(133.0289544,1.043279101);(133.0653399,2.085574341);(136.0762389,2.057568651);(138.091889,4.436168924);(140.0711536,2.402369178);(149.0602545,13.15404485) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (17.00273965,0.5607027673);(77.03912516,0.3441070581);(89.03912516,0.3282984464);(91.05477522,1.072219176);(101.0391252,0.1942170836);(103.0547752,1.539808135);(105.0704253,0.4218178608);(117.0340398,0.6814682509);(118.0656743,0.2597049152);(119.0496898,0.9162665891);(121.0653399,6.786357964);(124.0762389,0.2122265905);(131.0496898,0.1988172212);(132.0449388,0.198785767);(134.0605889,0.4753157083);(136.0762389,4.9333981);(138.091889,0.3929562428);(147.0446045,2.437027629);(154.0868036,6.260219276);(165.0551691,2.02897595);(180.0660682,0.8488441335);(182.0817182,0.4153862183);(254.1181038,1.41465175);(256.0973683,0.2030366544);(266.1181038,0.5909058274);(270.1130184,0.3589569584);(272.1286684,10.5667786);(284.1286684,8.28631764);(284.1286684,2.074586064);(286.107933,0.4534356096);(302.1392331,44.54440981) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (17.00273965,0.8201739155);(77.03912516,2.444275754);(89.03912516,1.878576313);(91.05477522,2.016399349);(103.0547752,4.180996755);(105.0704253,0.9000388359);(117.0340398,2.497511519);(119.0496898,1.760999833);(121.0653399,10.45939428);(123.08099,0.6849239311);(124.0762389,0.6500807261);(131.0496898,0.5900105536);(133.0289544,1.251444983);(135.0446045,0.9440942613);(136.0762389,4.561839812);(138.091889,1.208196462);(147.0446045,4.976236983);(154.0868036,9.537653299);(165.0551691,4.484883815);(189.0551691,0.6056795919);(194.0817182,0.6069802726);(224.0922829,0.7745987083);(254.1181038,3.545489946);(256.0973683,1.057960457);(266.1181038,0.6829138029);(270.1130184,0.9509431966);(272.1286684,12.86642792);(284.1286684,5.438323298);(284.1286684,5.223244478);(286.107933,0.6363051848);(302.1392331,11.76340176) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (29.00273965,0.6295242656);(41.00273965,0.995163478);(43.01838972,3.055322315);(77.03912516,17.29351502);(79.05477522,1.817110173);(80.05002419,1.561729121);(82.06567426,1.321477773);(89.03912516,2.915257818);(91.05477522,1.385654315);(94.06567426,3.112418432);(101.0391252,1.116884363);(103.0547752,6.334920618);(108.0449388,0.9837108291);(110.0605889,5.052170667);(112.0762389,4.017299974);(117.0340398,5.278285845);(119.0496898,4.927634154);(120.0449388,0.9186767726);(121.0653399,10.85539309);(122.0605889,1.858642096);(124.0762389,0.9930982271);(134.0605889,0.8695060436);(136.0762389,2.849142054);(138.0555035,4.975192439);(138.091889,0.9770112237);(147.0446045,3.332872075);(152.0711536,0.7698136455);(154.0868036,4.900407156);(165.0551691,3.197010104);(189.0551691,0.7512465986);(191.0708192,0.9539093099) |
Food Sources
No food source information available
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
No metabolism information available
Inter-Individual Variations in Metabolism
No data on inter-individual variations available