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 Online Resources
| Record ID | Source | Description | View |
|---|---|---|---|
| BML82470 | MassBank | LC-ESI-QTOF Spectrum - -, unspecified | View Spectra |
| BML82471 | MassBank | LC-ESI-QTOF Spectrum - -, unspecified | View Spectra |
| KO004012 | MassBank | LC-ESI-QQ Spectrum - 10 V, unspecified | View Spectra |
| KO004013 | MassBank | LC-ESI-QQ Spectrum - 20 V, unspecified | View Spectra |
| KO004014 | MassBank | LC-ESI-QQ Spectrum - 30 V, unspecified | View Spectra |
| KO004015 | MassBank | LC-ESI-QQ Spectrum - 40 V, unspecified | View Spectra |
| KO004016 | MassBank | LC-ESI-QQ Spectrum - 50 V, unspecified | View Spectra |
| KO009233 | MassBank | LC-ESI-IT Spectrum - 0.90, unspecified | View Spectra |
| KO009234 | MassBank | LC-ESI-IT Spectrum - 0.90/0.50, unspecified | View Spectra |
| KO009235 | MassBank | LC-ESI-IT Spectrum - 0.90/0.50, unspecified | View Spectra |
| KO009236 | MassBank | LC-ESI-IT Spectrum - 0.90/0.50, unspecified | View Spectra |
| TY000071 | MassBank | LC-ESI-ITTOF Spectrum - -, [M+H]+ | View Spectra |
| WA002402 | MassBank | LC-ESI-Q Spectrum - -, unspecified | View Spectra |
| WA002403 | MassBank | LC-ESI-Q Spectrum - -, unspecified | View Spectra |
| WA002404 | MassBank | LC-ESI-Q Spectrum - -, unspecified | View Spectra |
| WA002405 | MassBank | LC-ESI-Q Spectrum - -, unspecified | View Spectra |
| WA002406 | 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