Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-25 21:33:24 UTC |
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Update Date | 2016-11-09 01:17:50 UTC |
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Accession Number | CHEM024197 |
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Identification |
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Common Name | N-Methyl-14-O-demethylepiporphyroxine |
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Class | Small Molecule |
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Description | N-Methyl-14-O-demethylepiporphyroxine is an alkaloid from Papaver somniferum (opium poppy |
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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 | Value | Source |
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Glycerol tri-a-eleostearate | HMDB | Tri-a-eleostearoylglycerol | HMDB | Alkaloid a4 | HMDB |
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Chemical Formula | C20H21NO6 |
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Average Molecular Mass | 371.384 g/mol |
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Monoisotopic Mass | 371.137 g/mol |
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CAS Registry Number | 18361-67-6 |
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IUPAC Name | 17-methoxy-22-methyl-6,8,12-trioxa-22-azapentacyclo[11.9.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]docosa-2(10),3,5(9),14,16,18-hexaene-11,16-diol |
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Traditional Name | 17-methoxy-22-methyl-6,8,12-trioxa-22-azapentacyclo[11.9.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]docosa-2(10),3,5(9),14,16,18-hexaene-11,16-diol |
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SMILES | COC1=C(O)C=C2C3OC(O)C4=C(C=CC5=C4OCO5)C3N(C)CCC2=C1 |
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InChI Identifier | InChI=1S/C20H21NO6/c1-21-6-5-10-7-15(24-2)13(22)8-12(10)18-17(21)11-3-4-14-19(26-9-25-14)16(11)20(23)27-18/h3-4,7-8,17-18,20,22-23H,5-6,9H2,1-2H3 |
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InChI Key | DPRSKEMBOBQDJV-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as rhoeadine alkaloids. These are alkaloids with a structure based on rhoeadine. They usually contain a benzazepine system fused with a six-membered hemiacetal or acetal. |
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Kingdom | Organic compounds |
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Super Class | Alkaloids and derivatives |
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Class | Rhoeadine alkaloids |
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Sub Class | Not Available |
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Direct Parent | Rhoeadine alkaloids |
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Alternative Parents | |
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Substituents | - Rhoeadine-skeleton
- Benzazepine
- Benzopyran
- Isochromane
- 2-benzopyran
- Benzodioxole
- Anisole
- Alkyl aryl ether
- Aralkylamine
- Azepine
- 1-hydroxy-2-unsubstituted benzenoid
- Benzenoid
- Tertiary aliphatic amine
- Hemiacetal
- Tertiary amine
- Azacycle
- Ether
- Oxacycle
- Acetal
- Organoheterocyclic compound
- Organonitrogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Hydrocarbon derivative
- Organooxygen compound
- Organopnictogen compound
- Amine
- 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 GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-0udi-0948000000-00e8f85ff31ddc53d034 | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive | splash10-0ufr-1090550000-f61af1feaa5b85f1f3d4 | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-0019000000-93d4491b49d0c6ad72a4 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-0019000000-131e9b19e2ae65f8aaef | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-01vp-6498000000-074f5481774e64813e0a | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-0009000000-75f594a97642babc547b | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-0009000000-b3bdaf6bdbcdb22e04aa | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0uxr-0019000000-656ebc7d7ef963ce220c | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00di-0009000000-3c5e15c1d773a911db1d | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0fk9-0009000000-890c6f3c12dce6a22d9a | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0udj-4922000000-82d8e09eb5fd784db729 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00di-0009000000-e8c3c11ee0a59cbca6a2 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00di-0009000000-54572ca245f9fa254c42 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00dl-0289000000-8e653a96f98872ff7ccf | 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 | HMDB0030171 |
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FooDB ID | FDB001987 |
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Phenol Explorer ID | Not Available |
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KNApSAcK ID | C00055112 |
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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 | 35013155 |
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ChEBI ID | 175773 |
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PubChem Compound ID | 122376203 |
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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 | |
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