| Record Information |
|---|
| Version | 1.0 |
|---|
| Creation Date | 2016-06-03 10:16:57 UTC |
|---|
| Update Date | 2016-11-09 01:22:48 UTC |
|---|
| Accession Number | CHEM042814 |
|---|
| Identification |
|---|
| Common Name | nicomorphine |
|---|
| Class | Small Molecule |
|---|
| Description | |
|---|
| Contaminant Sources | |
|---|
| Contaminant Type | Not Available |
|---|
| Chemical Structure | |
|---|
| Synonyms | | Value | Source |
|---|
| Bis(nicotinyl)morphine | MeSH | | Nicomorphine hydrochloride | MeSH | | Vilan | MeSH | | Morphine dinicotinate | MeSH |
|
|---|
| Chemical Formula | C29H25N3O5 |
|---|
| Average Molecular Mass | 495.535 g/mol |
|---|
| Monoisotopic Mass | 495.179 g/mol |
|---|
| CAS Registry Number | 639-48-5 |
|---|
| IUPAC Name | (1S,5R,13R,14S,17R)-4-methyl-14-(pyridine-3-carbonyloxy)-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10,15-tetraen-10-yl pyridine-3-carboxylate |
|---|
| Traditional Name | (1S,5R,13R,14S,17R)-4-methyl-14-(pyridine-3-carbonyloxy)-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10,15-tetraen-10-yl pyridine-3-carboxylate |
|---|
| SMILES | [H][C@@]12OC3=C(OC(=O)C4=CN=CC=C4)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@]2([H])OC(=O)C1=CN=CC=C1 |
|---|
| InChI Identifier | InChI=1S/C29H25N3O5/c1-32-13-10-29-20-7-9-23(36-28(34)19-5-3-12-31-16-19)26(29)37-25-22(8-6-17(24(25)29)14-21(20)32)35-27(33)18-4-2-11-30-15-18/h2-9,11-12,15-16,20-21,23,26H,10,13-14H2,1H3/t20-,21+,23-,26-,29-/m0/s1 |
|---|
| InChI Key | HNDXBGYRMHRUFN-CIVUWBIHSA-N |
|---|
| Chemical Taxonomy |
|---|
| Description | belongs to the class of organic compounds known as morphinans. These are polycyclic compounds with a four-ring skeleton with three condensed six-member rings forming a partially hydrogenated phenanthrene moiety, one of which is aromatic while the two others are alicyclic. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Alkaloids and derivatives |
|---|
| Class | Morphinans |
|---|
| Sub Class | Not Available |
|---|
| Direct Parent | Morphinans |
|---|
| Alternative Parents | |
|---|
| Substituents | - Morphinan
- Phenanthrene
- Tetralin
- Pyridine carboxylic acid or derivatives
- Pyridine carboxylic acid
- Coumaran
- Alkyl aryl ether
- Aralkylamine
- Pyridine
- Benzenoid
- Dicarboxylic acid or derivatives
- Piperidine
- Heteroaromatic compound
- Tertiary aliphatic amine
- Amino acid or derivatives
- Tertiary amine
- Carboxylic acid ester
- Carboxylic acid derivative
- Ether
- Oxacycle
- Azacycle
- Organoheterocyclic compound
- Hydrocarbon derivative
- Amine
- Organic oxide
- Organopnictogen compound
- Organonitrogen compound
- Organooxygen compound
- Organic oxygen compound
- Organic nitrogen compound
- Aromatic heteropolycyclic compound
|
|---|
| Molecular Framework | Aromatic heteropolycyclic compounds |
|---|
| External Descriptors | Not Available |
|---|
| Biological Properties |
|---|
| Status | Detected and Not Quantified |
|---|
| Origin | Not Available |
|---|
| Cellular Locations | Not Available |
|---|
| Biofluid Locations | Not Available |
|---|
| Tissue Locations | Not Available |
|---|
| Pathways | Not Available |
|---|
| Applications | Not Available |
|---|
| Biological Roles | Not Available |
|---|
| Chemical Roles | Not Available |
|---|
| Physical Properties |
|---|
| State | Not Available |
|---|
| Appearance | Not Available |
|---|
| Experimental Properties | | Property | Value |
|---|
| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
|
|---|
| Predicted Properties | |
|---|
| Spectra |
|---|
| Spectra | | Spectrum Type | Description | Splash Key | View |
|---|
| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-006t-0006900000-e33c27f2bcc9e68aa66e | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00di-1009700000-94220e44d98bc12e6296 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0m61-6395100000-5927145ae40db680b789 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-1100900000-d9d9145626234b898497 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00fu-5404900000-f45d9d9bad6d421b9636 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00b9-9601100000-4e9f7a099ce9da9e1d78 | Spectrum |
|
|---|
| Toxicity Profile |
|---|
| Route of Exposure | Not Available |
|---|
| Mechanism of Toxicity | Not Available |
|---|
| Metabolism | Not Available |
|---|
| Toxicity Values | Not Available |
|---|
| Lethal Dose | Not Available |
|---|
| Carcinogenicity (IARC Classification) | Not Available |
|---|
| Uses/Sources | Not Available |
|---|
| Minimum Risk Level | Not Available |
|---|
| Health Effects | Not Available |
|---|
| Symptoms | Not Available |
|---|
| Treatment | Not Available |
|---|
| Concentrations |
|---|
| Not Available |
|---|
| External Links |
|---|
| DrugBank ID | DB13454 |
|---|
| HMDB ID | Not Available |
|---|
| FooDB ID | Not Available |
|---|
| Phenol Explorer ID | Not Available |
|---|
| KNApSAcK ID | Not Available |
|---|
| BiGG ID | Not Available |
|---|
| BioCyc ID | Not Available |
|---|
| METLIN ID | Not Available |
|---|
| PDB ID | Not Available |
|---|
| Wikipedia Link | Nicomorphine |
|---|
| Chemspider ID | Not Available |
|---|
| ChEBI ID | Not Available |
|---|
| PubChem Compound ID | 5362460 |
|---|
| Kegg Compound ID | Not Available |
|---|
| YMDB ID | Not Available |
|---|
| ECMDB ID | Not Available |
|---|
| References |
|---|
| Synthesis Reference | Not Available |
|---|
| MSDS | Not Available |
|---|
| General References | Not Available |
|---|
