| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-25 18:39:06 UTC |
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| Update Date | 2016-11-09 01:17:32 UTC |
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| Accession Number | CHEM022545 |
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| Identification |
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| Common Name | Dextrorphan O-glucuronide |
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| Class | Small Molecule |
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| Description | A glucosiduronic acid derived from dextrorphan. |
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| Contaminant Sources | - FooDB Chemicals
- HMDB Contaminants - Urine
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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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| Dextrorphan O-glucuronide | ChEBI | | Dextrorphan O-glucosiduronate | Generator |
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| Chemical Formula | C23H31NO7 |
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| Average Molecular Mass | 433.495 g/mol |
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| Monoisotopic Mass | 433.210 g/mol |
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| CAS Registry Number | Not Available |
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| IUPAC Name | (2S,3S,4S,5R)-3,4,5-trihydroxy-6-{[(1S,9S,10S)-17-methyl-17-azatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]heptadeca-2(7),3,5-trien-4-yl]oxy}oxane-2-carboxylic acid |
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| Traditional Name | dextrorphan O-glucuronide |
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| SMILES | [H][C@]12CCCC[C@]11CCN(C)[C@H]2CC2=C1C=C(OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C=C2 |
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| InChI Identifier | InChI=1S/C23H31NO7/c1-24-9-8-23-7-3-2-4-14(23)16(24)10-12-5-6-13(11-15(12)23)30-22-19(27)17(25)18(26)20(31-22)21(28)29/h5-6,11,14,16-20,22,25-27H,2-4,7-10H2,1H3,(H,28,29)/t14-,16+,17+,18+,19-,20+,22?,23+/m1/s1 |
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| InChI Key | YQAUTKINOXBFCA-DCWOAAMISA-N |
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| Chemical Taxonomy |
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| 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. |
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| Kingdom | Organic compounds |
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| Super Class | Alkaloids and derivatives |
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| Class | Morphinans |
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| Sub Class | Not Available |
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| Direct Parent | Morphinans |
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| Alternative Parents | |
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| Substituents | - Morphinan
- Fatty acyl glycoside
- Fatty acyl glycoside of mono- or disaccharide
- Phenolic glycoside
- 1-o-glucuronide
- O-glucuronide
- Phenanthrene
- Glucuronic acid or derivatives
- Alkyl glycoside
- Benzazocine
- Glycosyl compound
- O-glycosyl compound
- Tetralin
- Beta-hydroxy acid
- Aralkylamine
- Hydroxy acid
- Monosaccharide
- Fatty acyl
- Pyran
- Oxane
- Piperidine
- Benzenoid
- Amino acid
- Tertiary amine
- Secondary alcohol
- Amino acid or derivatives
- Tertiary aliphatic amine
- Oxacycle
- Acetal
- Carboxylic acid derivative
- Azacycle
- Carboxylic acid
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Polyol
- Alcohol
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Carbonyl group
- Hydrocarbon derivative
- Organonitrogen compound
- Amine
- Organic nitrogen compound
- Organooxygen compound
- Aromatic heteropolycyclic compound
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| Molecular Framework | Aromatic heteropolycyclic compounds |
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| External Descriptors | |
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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 (TMS_2_6) - 70eV, Positive | Not Available | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0api-0090600000-397144d38b674503ad16 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4l-0090000000-d4b4fa6c9dfe10784fef | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-052f-1190000000-73c8a4743325f8e8163d | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0540-2374900000-316501aa7ded242f68dd | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-1291100000-63c04249e26f4c2f1c88 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4l-3190000000-09e5b67ed5fbb16a14f6 | Spectrum | | MS | Mass Spectrum (Electron Ionization) | Not Available | 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 | 32645 |
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| PubChem Compound ID | 24883428 |
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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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