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 Online Resources
| Record ID | Source | Description | View |
|---|---|---|---|
| BML00603 | MassBank | LC-ESI-QTOF Spectrum - 10 ev, unspecified | View Spectra |
| BML00611 | MassBank | LC-ESI-QTOF Spectrum - 20 ev, unspecified | View Spectra |
| BML00619 | MassBank | LC-ESI-QTOF Spectrum - 40 ev, unspecified | View Spectra |
| BML80800 | MassBank | LC-ESI-QTOF Spectrum - -, unspecified | View Spectra |
| JP002782 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| KO002223 | MassBank | LC-ESI-QQ Spectrum - 10 V, unspecified | View Spectra |
| KO002224 | MassBank | LC-ESI-QQ Spectrum - 20 V, unspecified | View Spectra |
| KO002225 | MassBank | LC-ESI-QQ Spectrum - 30 V, unspecified | View Spectra |
| KO002226 | MassBank | LC-ESI-QQ Spectrum - 40 V, unspecified | View Spectra |
| KO002227 | MassBank | LC-ESI-QQ Spectrum - 50 V, unspecified | View Spectra |
| KO003108 | MassBank | LC-ESI-QQ Spectrum - 10 V, unspecified | View Spectra |
| KO003109 | MassBank | LC-ESI-QQ Spectrum - 20 V, unspecified | View Spectra |
| KO003110 | MassBank | LC-ESI-QQ Spectrum - 30 V, unspecified | View Spectra |
| KO003111 | MassBank | LC-ESI-QQ Spectrum - 40 V, unspecified | View Spectra |
| KO003112 | MassBank | LC-ESI-QQ Spectrum - 50 V, unspecified | View Spectra |
| KO008864 | MassBank | LC-ESI-IT Spectrum - 0.90, unspecified | View Spectra |
| KO008865 | MassBank | LC-ESI-IT Spectrum - 0.90/0.55, unspecified | View Spectra |
| KO008998 | MassBank | LC-ESI-IT Spectrum - 0.90, unspecified | View Spectra |
| KO008999 | MassBank | LC-ESI-IT Spectrum - 0.90/0.60, unspecified | View Spectra |
| TY000041 | MassBank | LC-ESI-ITTOF Spectrum - -, [M+H]+ | View Spectra |
| TY000208 | MassBank | LC-ESI-ITTOF Spectrum - -, unspecified | View Spectra |
| WA000922 | MassBank | LC-ESI-Q Spectrum - -, unspecified | View Spectra |
| WA000923 | MassBank | LC-ESI-Q Spectrum - -, unspecified | View Spectra |
| WA000924 | MassBank | LC-ESI-Q Spectrum - -, unspecified | View Spectra |
| WA000925 | MassBank | LC-ESI-Q Spectrum - -, unspecified | View Spectra |
| WA000926 | MassBank | LC-ESI-Q Spectrum - -, unspecified | View Spectra |
| WA000927 | MassBank | LC-ESI-Q Spectrum - -, unspecified | View Spectra |
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