Record Information |
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Version | 1.0 |
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Creation Date | 2016-06-03 10:20:57 UTC |
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Update Date | 2016-11-09 01:22:48 UTC |
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Accession Number | CHEM042864 |
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Identification |
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Common Name | raupin |
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Class | Small Molecule |
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Description | Not Available |
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Contaminant Sources | |
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Contaminant Type | Not Available |
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Chemical Structure | |
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Synonyms | Not Available |
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Chemical Formula | C19H21N2O2 |
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Average Molecular Mass | 309.388 g/mol |
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Monoisotopic Mass | 309.160 g/mol |
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CAS Registry Number | 482-68-8 |
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IUPAC Name | (1S,12S,13R,14S)-15-ethylidene-7-hydroxy-13-(hydroxymethyl)-3,17lambda5-diazapentacyclo[12.3.1.0^{2,10}.0^{4,9}.0^{12,17}]octadeca-2(10),4(9),5,7,16-pentaen-17-ylium |
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Traditional Name | (1S,12S,13R,14S)-15-ethylidene-7-hydroxy-13-(hydroxymethyl)-3,17lambda5-diazapentacyclo[12.3.1.0^{2,10}.0^{4,9}.0^{12,17}]octadeca-2(10),4(9),5,7,16-pentaen-17-ylium |
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SMILES | [H][C@@]12C[C@]3([H])C(=CC)C=[N+]1[C@@]([H])(CC1=C2NC2=C1C=C(O)C=C2)[C@]3([H])CO |
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InChI Identifier | InChI=1S/C19H20N2O2/c1-2-10-8-21-17-7-14-13-5-11(23)3-4-16(13)20-19(14)18(21)6-12(10)15(17)9-22/h2-5,8,12,15,17-18,20,22H,6-7,9H2,1H3/p+1/t12-,15-,17+,18+/m1/s1 |
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InChI Key | ADFKWOUMZCHRTD-ZYUBPSHWSA-O |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as macroline alkaloids. These are alkaloids with a structure that is based on the tetracyclic macroline skeleton. The macroline skeleton arises by scission of the C-21 to N-4 bond of the akuammilan skeleton, and mostly occurs in bisindole alkaloids. |
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Kingdom | Organic compounds |
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Super Class | Alkaloids and derivatives |
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Class | Macroline alkaloids |
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Sub Class | Not Available |
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Direct Parent | Macroline alkaloids |
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Alternative Parents | |
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Substituents | - Macroline skeleton
- Vobasan skeleton
- Pyridoindole
- Beta-carboline
- Hydroxyindole
- 3-alkylindole
- Indole or derivatives
- Indole
- 1-hydroxy-2-unsubstituted benzenoid
- Tetrahydropyridine
- Benzenoid
- Piperidine
- Heteroaromatic compound
- Pyrrole
- Azacycle
- Organoheterocyclic compound
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- Organonitrogen compound
- Alcohol
- Organic cation
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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Biological Properties |
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Status | Detected and Not Quantified |
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Origin | Not Available |
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Cellular Locations | Not Available |
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Biofluid Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | Not Available |
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Applications | Not Available |
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Biological Roles | Not Available |
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Chemical Roles | Not Available |
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Physical Properties |
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State | Not Available |
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Appearance | Not Available |
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Experimental Properties | Property | Value |
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Melting Point | Not Available | Boiling Point | Not Available | Solubility | Not Available |
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Predicted Properties | |
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Spectra |
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Spectra | Spectrum Type | Description | Splash Key | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-052f-0095000000-6a775975721e841c854d | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-1091000000-492075483381d1dad154 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-000e-6690000000-dfc55c117b2b9fb8dd79 | Spectrum |
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Toxicity Profile |
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Route of Exposure | Not Available |
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Mechanism of Toxicity | Not Available |
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Metabolism | Not Available |
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Toxicity Values | Not Available |
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Lethal Dose | Not Available |
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Carcinogenicity (IARC Classification) | Not Available |
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Uses/Sources | Not Available |
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Minimum Risk Level | Not Available |
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Health Effects | Not Available |
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Symptoms | Not Available |
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Treatment | Not Available |
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Concentrations |
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| Not Available |
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External Links |
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DrugBank ID | Not Available |
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HMDB ID | Not Available |
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FooDB ID | Not Available |
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Phenol Explorer ID | Not Available |
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KNApSAcK ID | Not Available |
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BiGG ID | Not Available |
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BioCyc ID | Not Available |
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METLIN ID | Not Available |
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PDB ID | Not Available |
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Wikipedia Link | Not Available |
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Chemspider ID | Not Available |
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ChEBI ID | Not Available |
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PubChem Compound ID | 72318 |
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Kegg Compound ID | Not Available |
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YMDB ID | Not Available |
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ECMDB ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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MSDS | Not Available |
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General References | Not Available |
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