Hyoscyamine
precursor
Showing entry for Hyoscyamine
Identification
- PhytoHub ID
- PHUB000831
- Name
- Hyoscyamine
- Systematic Name
- Not Available
- Synonyms
- Daturine
- Duboisine
- CAS Number
- Not Available
- Average Mass
- 289.375
- Monoisotopic Mass
- 289.167793605
- Chemical Formula
- C17H23NO3
- IUPAC Name
- 8-methyl-8-azabicyclo[3.2.1]octan-3-yl (2S)-3-hydroxy-2-phenylpropanoate
- InChI Key
- RKUNBYITZUJHSG-LGGPCSOHSA-N
- InChI Identifier
InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13?,14?,15?,16-/m1/s1
- SMILES
[H][C@](CO)(C(=O)OC1([H])CC2([H])CCC([H])(C1)N2C)C1=CC=CC=C1
- Structure
Structure for Hyoscyamine
Calculated Properties
- Solubility (ALOGPS)
- 2.52e+00 g/l
- LogS (ALOGPS)
- -2.06
- LogP (ALOGPS)
- 2.19
- Hydrogen Acceptors
- 3
- Hydrogen Donors
- 1
- Rotatable Bond Count
- 5
- Polar Surface Area
- 49.769999999999996
- Refractivity
- 80.8164
- Polarizability
- 31.856337515309253
- Formal Charge
- 0
- Physiological Charge
- 1
- pKa (strongest basic)
- 9.385561870758496
- pKa (strongest acidic)
- 15.145740617562414
- Number of Rings
- 3
- 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
- Tropane alkaloids
- Super-class
- Alkaloids and derivatives
- Sub-class
- Not Available
- Direct Parent Name
- Tropane alkaloids
- Alternative Parent Names
- ["Amino acids and derivatives", "Azacyclic compounds", "Benzene and substituted derivatives", "Beta hydroxy acids and derivatives", "Carbonyl compounds", "Carboxylic acid esters", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "N-alkylpyrrolidines", "Organic oxides", "Organopnictogen 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", "Hydrocarbon derivative", "Hydroxy acid", "Monocarboxylic acid or derivatives", "Monocyclic benzene moiety", "N-alkylpyrrolidine", "Organic nitrogen compound", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organonitrogen compound", "Organooxygen compound", "Organopnictogen compound", "Piperidine", "Primary alcohol", "Pyrrolidine", "Tertiary aliphatic amine", "Tertiary amine", "Tropane alkaloid"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| GC-MS | GC-MS | Not Available | Not Available | View Spectrum | (70.0,0.035);(71.0,0.005);(72.0,0.007);(76.0,0.012);(77.0,0.053);(78.0,0.053);(79.0,0.022);(80.0,0.025);(81.0,0.079);(82.0,0.385);(83.0,0.388);(84.0,0.054);(85.0,0.005);(86.0,0.001);(87.0,0.002);(88.0,0.002);(89.0,0.012);(90.0,0.019);(91.0,0.043);(92.0,0.006);(93.0,0.039);(94.0,0.268);(95.0,0.129);(96.0,0.169);(97.0,0.033);(98.0,0.009);(99.0,0.001);(100.0,0.0);(101.0,0.004);(102.0,0.007);(103.0,0.065);(104.0,0.126);(105.0,0.018);(106.0,0.003);(107.0,0.005);(108.0,0.016);(109.0,0.005);(110.0,0.004);(111.0,0.001);(112.0,0.002);(113.0,0.001);(114.0,0.001);(115.0,0.003);(116.0,0.001);(117.0,0.002);(118.0,0.012);(119.0,0.002);(120.0,0.002);(121.0,0.003);(122.0,0.016);(123.0,0.042);(124.0,1.0);(125.0,0.108);(126.0,0.006);(127.0,0.001);(128.0,0.001);(129.0,0.001);(130.0,0.001);(131.0,0.003);(132.0,0.001);(133.0,0.002);(134.0,0.0);(135.0,0.001);(136.0,0.001);(137.0,0.002);(138.0,0.001);(139.0,0.001);(140.0,0.099);(141.0,0.009);(142.0,0.002);(143.0,0.001);(144.0,0.001);(145.0,0.004);(146.0,0.001);(150.0,0.001);(151.0,0.0);(152.0,0.0);(153.0,0.0);(154.0,0.0);(155.0,0.0);(156.0,0.0);(157.0,0.0);(158.0,0.0);(159.0,0.001);(160.0,0.0);(161.0,0.004);(162.0,0.001);(163.0,0.006);(164.0,0.001);(165.0,0.0);(166.0,0.0);(167.0,0.0);(168.0,0.0);(169.0,0.0);(170.0,0.0);(171.0,0.0);(172.0,0.0);(173.0,0.0);(174.0,0.0);(175.0,0.001);(176.0,0.0);(177.0,0.004);(178.0,0.004);(179.0,0.001);(180.0,0.0);(181.0,0.0);(182.0,0.0);(183.0,0.0);(184.0,0.0);(185.0,0.0);(186.0,0.0);(187.0,0.0);(189.0,0.0);(190.0,0.001);(191.0,0.0);(192.0,0.002);(193.0,0.009);(194.0,0.002);(195.0,0.001);(196.0,0.0);(197.0,0.0);(198.0,0.0);(199.0,0.0);(200.0,0.002);(201.0,0.0);(202.0,0.0);(205.0,0.001);(206.0,0.0);(207.0,0.0);(208.0,0.001);(209.0,0.0);(210.0,0.0);(211.0,0.0);(212.0,0.0);(213.0,0.0);(214.0,0.0);(216.0,0.0);(217.0,0.0);(218.0,0.0);(219.0,0.0);(220.0,0.0);(221.0,0.0);(222.0,0.0);(223.0,0.002);(224.0,0.0);(225.0,0.0);(226.0,0.0);(227.0,0.0);(228.0,0.0);(230.0,0.0);(231.0,0.0);(232.0,0.0);(233.0,0.0);(235.0,0.0);(236.0,0.0);(237.0,0.0);(238.0,0.0);(239.0,0.0);(240.0,0.0);(241.0,0.0);(242.0,0.0);(243.0,0.0);(244.0,0.0);(245.0,0.0);(246.0,0.0);(247.0,0.0);(248.0,0.0);(249.0,0.0);(254.0,0.0);(256.0,0.0);(257.0,0.0);(258.0,0.0);(259.0,0.0);(260.0,0.0);(261.0,0.0);(262.0,0.0);(263.0,0.0);(265.0,0.0);(268.0,0.0);(270.0,0.0);(271.0,0.0);(272.0,0.003);(273.0,0.0);(274.0,0.0);(275.0,0.0);(276.0,0.0);(277.0,0.0);(279.0,0.0);(281.0,0.0);(284.0,0.0);(285.0,0.0);(286.0,0.0);(292.0,0.0);(293.0,0.0);(303.0,0.0);(305.0,0.0);(323.0,0.0);(330.0,0.0);(332.0,0.0);(333.0,0.0);(334.0,0.0);(337.0,0.0);(345.0,0.0);(346.0,0.0);(347.0,0.0);(356.0,0.0);(357.0,0.0);(358.0,0.0);(359.0,0.0);(360.0,0.001);(361.0,0.021);(362.0,0.006);(363.0,0.002);(364.0,0.0);(365.0,0.0);(369.0,0.0);(371.0,0.0);(379.0,0.0);(381.0,0.0);(383.0,0.0);(384.0,0.0);(386.0,0.0);(388.0,0.0);(401.0,0.0);(402.0,0.0);(405.0,0.0);(406.0,0.0);(418.0,0.0);(420.0,0.0);(421.0,0.0);(422.0,0.0);(427.0,0.0);(431.0,0.0);(435.0,0.0);(438.0,0.0);(440.0,0.0);(455.0,0.0);(458.0,0.0);(459.0,0.0);(460.0,0.0);(462.0,0.0);(472.0,0.0);(483.0,0.0);(484.0,0.0);(486.0,0.0);(487.0,0.0);(507.0,0.0);(509.0,0.0);(512.0,0.0);(519.0,0.0);(520.0,0.0);(528.0,0.0);(532.0,0.0);(545.0,0.0);(546.0,0.0);(562.0,0.0);(568.0,0.0);(570.0,0.0);(573.0,0.0);(576.0,0.0);(577.0,0.0);(582.0,0.0);(587.0,0.0);(591.0,0.0);(592.0,0.0);(597.0,0.0) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (27.02292522,1.579785226);(31.01783932,1.208112114);(81.05729682,1.176698938);(82.06512142,5.396312608);(83.07294602,2.011728981);(84.08077062,2.07509306);(90.04639902,1.145917153);(91.05422362,5.979527206);(93.06987282,1.263621339);(95.07294602,1.441826258);(96.08077062,6.050302154);(97.08859522,6.142956238);(98.09641982,1.388069162);(110.0964198,1.288335222);(111.1042444,2.132436049);(119.0491377,4.096928785);(120.0569623,3.770033351);(121.0647869,30.79039072);(122.0681891,2.81043723);(122.0726115,1.117309342);(122.0964198,1.340765355);(123.1042444,1.681894072);(124.112069,2.652223225);(140.1069831,1.198170007);(149.059701,1.76436539);(168.1018972,1.768932239);(257.1410202,1.473822251);(258.1488448,1.809289321);(260.1281097,1.118253003);(260.164494,1.123155012);(274.1437589,1.203308987) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (79.05477522,1.382709857);(103.0547752,5.566313922);(105.0704253,0.5283218499);(107.0860754,0.4221535694);(110.0969744,0.19528516);(112.1126244,0.1916271263);(117.0340398,0.1323946084);(118.0656743,0.3397770201);(119.0496898,0.4554359464);(120.0813243,0.1418294934);(121.0653399,3.199348925);(122.0969744,1.888535057);(123.08099,0.8347080582);(124.1126244,12.11829419);(125.09664,0.1344199449);(126.1282745,0.728242842);(133.0653399,0.5063417869);(135.08099,0.3101570655);(136.0762389,0.1752045253);(142.1231891,2.699930786);(149.0602545,12.3734474);(151.0759046,0.2685379213);(155.1072047,0.1964299909);(157.1228548,0.1964299909);(167.0708192,0.5596828669);(212.1286684,0.2087604355);(254.1544893,0.3652086114);(258.1494039,0.1771385332);(272.1650539,24.40681917);(274.1443185,0.5727256427);(290.1756186,28.72378769) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (68.99765427,0.4916521701);(71.01330434,0.4415228681);(79.05477522,5.511446472);(82.06567426,0.6767508726);(83.08607535,0.4462656233);(84.08132432,0.4176322476);(85.10172542,0.4444594787);(96.08132432,0.5326357102);(98.09697438,0.6792861068);(103.0547752,8.484000897);(105.0704253,1.404690356);(117.0340398,1.052900784);(119.0496898,1.197288973);(121.0653399,1.943880734);(122.0969744,2.629730325);(123.08099,0.416055455);(124.1126244,28.60964721);(126.091889,0.6690735166);(133.0653399,2.238219376);(142.1231891,2.436389778);(149.0602545,14.73652645);(151.0759046,1.17841219);(167.0708192,0.3893264606);(194.1181038,0.56456327);(254.1544893,1.256760239);(258.1494039,0.7304099276);(260.1650539,0.6168341094);(262.1443185,0.3984885087);(272.1650539,13.13254293);(274.1443185,0.475903754);(290.1756186,5.796703213) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (51.0234751,1.442865117);(71.01330434,1.405426369);(79.05477522,5.551978451);(81.07042529,1.651476017);(82.06567426,3.75493207);(83.08607535,1.315537896);(84.08132432,1.051762926);(91.05477522,2.42800307);(96.08132432,3.038012392);(98.09697438,2.303964906);(103.0547752,13.16321334);(105.0704253,3.635585953);(107.0860754,1.37006964);(108.0813243,2.39375707);(110.0969744,2.853314529);(112.1126244,1.008935043);(117.0340398,4.184631897);(118.0656743,1.769886236);(119.0496898,4.2060553);(121.0289544,1.360250036);(121.0653399,1.062424977);(122.0969744,2.940376821);(123.0446045,1.641446447);(124.1126244,7.706380401);(126.091889,4.836313056);(133.0289544,1.441143107);(133.0653399,3.133529679);(135.08099,1.122500557);(142.1231891,1.095127935);(149.0602545,14.09735301);(274.1443185,1.033745749) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (17.00273965,0.5359319584);(77.03912516,0.3484524174);(89.03912516,0.3446208624);(91.05477522,1.158104065);(101.0391252,0.2070848815);(103.0547752,1.551716138);(105.0704253,0.4554845895);(110.0969744,0.1472211081);(116.0500242,0.1997952765);(117.0340398,0.7516025803);(118.0656743,0.1997952765);(119.0496898,0.9189506908);(120.0813243,0.495280396);(121.0653399,6.78761739);(122.0969744,4.455788864);(123.08099,0.189560276);(124.0762389,0.2279447867);(124.1126244,0.3799182835);(131.0496898,0.2164627965);(140.1075391,7.138173748);(147.0446045,2.431080604);(163.0395191,0.1901318525);(165.0551691,2.07117644);(166.0868036,0.9078364494);(168.1024537,0.4599319469);(242.1181038,0.5123181819);(256.1337538,0.3610080058);(258.1494039,11.24943872);(270.1494039,8.72644678);(272.1286684,1.360569547);(288.1599686,45.02055509) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (17.00273965,0.8022372446);(77.03912516,2.452314718);(89.03912516,2.042810745);(91.05477522,2.198826821);(101.0391252,0.5289571503);(103.0547752,4.330095094);(105.0704253,0.9494752901);(108.0813243,0.5548507896);(110.0969744,1.759370707);(117.0340398,2.782146065);(119.0496898,1.73129121);(121.0653399,9.993549397);(122.0969744,3.674526346);(123.08099,0.6539181282);(124.0762389,0.9616373804);(124.1126244,0.9534849743);(131.0496898,0.625922118);(133.0289544,1.378959923);(135.0446045,0.9920773799);(140.1075391,11.21916246);(147.0446045,4.958190503);(165.0551691,4.162913616);(180.1024537,0.695731619);(210.1130184,0.8156028965);(240.1388392,1.423174384);(242.1181038,1.656085719);(256.1337538,1.004516936);(258.1494039,14.33365264);(270.1494039,5.819878632);(272.1286684,1.734216906);(288.1599686,12.81042221) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (29.00273965,1.580289255);(43.01838972,3.461700558);(77.03912516,17.99784215);(79.05477522,2.069608592);(82.06567426,1.477574808);(89.03912516,3.299835437);(91.05477522,1.581470362);(94.06567426,1.211602859);(96.08132432,2.678455736);(101.0391252,1.25045314);(103.0547752,7.217907048);(105.0704253,0.6588278752);(106.0656743,1.718040922);(108.0813243,3.004121982);(110.0969744,3.147790496);(117.0340398,5.138126773);(119.0496898,2.911583637);(120.0813243,0.9657231457);(121.0653399,9.633132477);(122.0969744,2.659673395);(124.0762389,7.427043986);(124.1126244,1.432227078);(127.1122901,0.8144628798);(138.091889,1.674355333);(140.1075391,7.464695495);(147.0446045,2.300584657);(150.091889,0.5965680723);(152.0711536,0.7187854055);(165.0551691,1.813716976);(166.0868036,1.019684951);(272.1286684,1.07411452) |
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