Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2013-07-04 19:03:46 UTC |
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Update Date | 2021-09-14 15:45:53 UTC |
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HMDB ID | HMDB0060856 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | O-Desmethyltramadol glucuronide |
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Description | O-Desmethyltramadol glucuronide belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Tramadol hydrochloride (trademarked as Conzip, Ryzolt, Ultracet, Ultram in the USA; Ralivia and Zytram XL in Canada) is a centrally-acting synthetic analgesic used to treat moderate to moderately-severe pain. O-Desmethyltramadol glucuronide is a very strong basic compound (based on its pKa). Within humans, O-desmethyltramadol glucuronide participates in a number of enzymatic reactions. In particular, O-desmethyltramadol glucuronide and uridine 5'-diphosphate can be biosynthesized from O-desmethyltramadol and uridine diphosphate glucuronic acid; which is mediated by the enzymes UDP-glucuronosyltransferase 2B7 and UDP-glucuronosyltransferase 1-8. In addition, O-desmethyltramadol glucuronide can be converted into O-desmethyltramadol glucuronide through its interaction with the enzyme canalicular multispecific organic anion transporter 1. O-Desmethyltramadol glucuronide is a metabolite of tramadol. In humans, O-desmethyltramadol glucuronide is involved in tramadol metabolism pathway. The drug has a wide range of applications, including treatment of rheumatoid arthritis, restless legs syndrome, and fibromyalgia. It was launched and marketed as Tramal by the German pharmaceutical company Grnenthal GmbH in 1977 (Wikipedia). |
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Structure | CN(C)C[C@H]1CCCC[C@]1(O)C1=CC(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)=CC=C1 InChI=1S/C21H31NO8/c1-22(2)11-13-6-3-4-9-21(13,28)12-7-5-8-14(10-12)29-20-17(25)15(23)16(24)18(30-20)19(26)27/h5,7-8,10,13,15-18,20,23-25,28H,3-4,6,9,11H2,1-2H3,(H,26,27)/t13-,15+,16+,17-,18+,20-,21+/m1/s1 |
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Synonyms | Value | Source |
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(2S,3S,4S,5R,6S)-6-{3-[(1R,2R)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylate | HMDB | O-Desmethyl-tramadol glucuronide | HMDB | (1R,2R)-O-Demethyl tramadol glucuronide | HMDB | (1R,2R)-O-Desmethyl tramadol glucuronide | HMDB | (1R,2R)-O-Demethyltramadol glucuronide | HMDB | (1R,2R)-O-Desmethyltramadol glucuronide | HMDB |
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Chemical Formula | C21H31NO8 |
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Average Molecular Weight | 425.478 |
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Monoisotopic Molecular Weight | 425.204966962 |
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IUPAC Name | (2S,3S,4S,5R,6S)-6-{3-[(1R,2R)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid |
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Traditional Name | (2S,3S,4S,5R,6S)-6-{3-[(1R,2R)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid |
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CAS Registry Number | 138921-77-4 |
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SMILES | CN(C)C[C@H]1CCCC[C@]1(O)C1=CC(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)=CC=C1 |
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InChI Identifier | InChI=1S/C21H31NO8/c1-22(2)11-13-6-3-4-9-21(13,28)12-7-5-8-14(10-12)29-20-17(25)15(23)16(24)18(30-20)19(26)27/h5,7-8,10,13,15-18,20,23-25,28H,3-4,6,9,11H2,1-2H3,(H,26,27)/t13-,15+,16+,17-,18+,20-,21+/m1/s1 |
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InChI Key | DSBGQRZOJXSECT-VZFNFROLSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Carbohydrates and carbohydrate conjugates |
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Direct Parent | Phenolic glycosides |
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Alternative Parents | |
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Substituents | - Phenolic glycoside
- 1-o-glucuronide
- O-glucuronide
- Glucuronic acid or derivatives
- Hexose monosaccharide
- O-glycosyl compound
- Phenoxy compound
- Phenol ether
- Beta-hydroxy acid
- Aralkylamine
- Cyclohexanol
- Monocyclic benzene moiety
- Monosaccharide
- Oxane
- Hydroxy acid
- Pyran
- Benzenoid
- Tertiary alcohol
- Cyclic alcohol
- Amino acid
- Amino acid or derivatives
- Secondary alcohol
- Tertiary amine
- Tertiary aliphatic amine
- Carboxylic acid salt
- Acetal
- Carboxylic acid derivative
- Carboxylic acid
- Oxacycle
- Organoheterocyclic compound
- Polyol
- Monocarboxylic acid or derivatives
- Amine
- Hydrocarbon derivative
- Alcohol
- Carbonyl group
- Organic nitrogen compound
- Organic salt
- Organic zwitterion
- Organopnictogen compound
- Organic oxide
- Organonitrogen compound
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | |
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Role | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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O-Desmethyltramadol glucuronide,1TMS,isomer #1 | CN(C)C[C@H]1CCCC[C@]1(O[Si](C)(C)C)C1=CC=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)=C1 | 3201.3 | Semi standard non polar | 33892256 | O-Desmethyltramadol glucuronide,1TMS,isomer #2 | CN(C)C[C@H]1CCCC[C@]1(O)C1=CC=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=C1 | 3227.1 | Semi standard non polar | 33892256 | O-Desmethyltramadol glucuronide,1TMS,isomer #3 | CN(C)C[C@H]1CCCC[C@]1(O)C1=CC=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=C1 | 3228.1 | Semi standard non polar | 33892256 | O-Desmethyltramadol glucuronide,1TMS,isomer #4 | CN(C)C[C@H]1CCCC[C@]1(O)C1=CC=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=C1 | 3224.4 | Semi standard non polar | 33892256 | O-Desmethyltramadol glucuronide,1TMS,isomer #5 | CN(C)C[C@H]1CCCC[C@]1(O)C1=CC=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)=C1 | 3216.7 | Semi standard non polar | 33892256 | O-Desmethyltramadol glucuronide,2TMS,isomer #1 | CN(C)C[C@H]1CCCC[C@]1(O[Si](C)(C)C)C1=CC=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)=C1 | 3173.4 | Semi standard non polar | 33892256 | O-Desmethyltramadol glucuronide,2TMS,isomer #10 | CN(C)C[C@H]1CCCC[C@]1(O)C1=CC=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=C1 | 3198.7 | Semi standard non polar | 33892256 | O-Desmethyltramadol glucuronide,2TMS,isomer #2 | CN(C)C[C@H]1CCCC[C@]1(O[Si](C)(C)C)C1=CC=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=C1 | 3189.2 | Semi standard non polar | 33892256 | O-Desmethyltramadol glucuronide,2TMS,isomer #3 | CN(C)C[C@H]1CCCC[C@]1(O[Si](C)(C)C)C1=CC=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=C1 | 3180.7 | Semi standard non polar | 33892256 | O-Desmethyltramadol glucuronide,2TMS,isomer #4 | CN(C)C[C@H]1CCCC[C@]1(O[Si](C)(C)C)C1=CC=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=C1 | 3181.3 | Semi standard non polar | 33892256 | O-Desmethyltramadol glucuronide,2TMS,isomer #5 | CN(C)C[C@H]1CCCC[C@]1(O)C1=CC=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=C1 | 3212.3 | Semi standard non polar | 33892256 | O-Desmethyltramadol glucuronide,2TMS,isomer #6 | CN(C)C[C@H]1CCCC[C@]1(O)C1=CC=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=C1 | 3213.8 | Semi standard non polar | 33892256 | O-Desmethyltramadol glucuronide,2TMS,isomer #7 | CN(C)C[C@H]1CCCC[C@]1(O)C1=CC=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=C1 | 3211.2 | Semi standard non polar | 33892256 | O-Desmethyltramadol glucuronide,2TMS,isomer #8 | CN(C)C[C@H]1CCCC[C@]1(O)C1=CC=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=C1 | 3206.3 | Semi standard non polar | 33892256 | O-Desmethyltramadol glucuronide,2TMS,isomer #9 | CN(C)C[C@H]1CCCC[C@]1(O)C1=CC=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=C1 | 3207.5 | Semi standard non polar | 33892256 | O-Desmethyltramadol glucuronide,3TMS,isomer #1 | CN(C)C[C@H]1CCCC[C@]1(O[Si](C)(C)C)C1=CC=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=C1 | 3189.2 | Semi standard non polar | 33892256 | O-Desmethyltramadol glucuronide,3TMS,isomer #10 | CN(C)C[C@H]1CCCC[C@]1(O)C1=CC=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=C1 | 3194.5 | Semi standard non polar | 33892256 | O-Desmethyltramadol glucuronide,3TMS,isomer #2 | CN(C)C[C@H]1CCCC[C@]1(O[Si](C)(C)C)C1=CC=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=C1 | 3182.7 | Semi standard non polar | 33892256 | O-Desmethyltramadol glucuronide,3TMS,isomer #3 | CN(C)C[C@H]1CCCC[C@]1(O[Si](C)(C)C)C1=CC=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=C1 | 3184.0 | Semi standard non polar | 33892256 | O-Desmethyltramadol glucuronide,3TMS,isomer #4 | CN(C)C[C@H]1CCCC[C@]1(O[Si](C)(C)C)C1=CC=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=C1 | 3196.4 | Semi standard non polar | 33892256 | O-Desmethyltramadol glucuronide,3TMS,isomer #5 | CN(C)C[C@H]1CCCC[C@]1(O[Si](C)(C)C)C1=CC=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=C1 | 3196.9 | Semi standard non polar | 33892256 | O-Desmethyltramadol glucuronide,3TMS,isomer #6 | CN(C)C[C@H]1CCCC[C@]1(O[Si](C)(C)C)C1=CC=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=C1 | 3188.9 | Semi standard non polar | 33892256 | O-Desmethyltramadol glucuronide,3TMS,isomer #7 | CN(C)C[C@H]1CCCC[C@]1(O)C1=CC=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=C1 | 3208.7 | Semi standard non polar | 33892256 | O-Desmethyltramadol glucuronide,3TMS,isomer #8 | CN(C)C[C@H]1CCCC[C@]1(O)C1=CC=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=C1 | 3207.8 | Semi standard non polar | 33892256 | O-Desmethyltramadol glucuronide,3TMS,isomer #9 | CN(C)C[C@H]1CCCC[C@]1(O)C1=CC=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=C1 | 3222.1 | Semi standard non polar | 33892256 | O-Desmethyltramadol glucuronide,4TMS,isomer #1 | CN(C)C[C@H]1CCCC[C@]1(O[Si](C)(C)C)C1=CC=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=C1 | 3211.8 | Semi standard non polar | 33892256 | O-Desmethyltramadol glucuronide,4TMS,isomer #2 | CN(C)C[C@H]1CCCC[C@]1(O[Si](C)(C)C)C1=CC=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=C1 | 3213.6 | Semi standard non polar | 33892256 | O-Desmethyltramadol glucuronide,4TMS,isomer #3 | CN(C)C[C@H]1CCCC[C@]1(O[Si](C)(C)C)C1=CC=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=C1 | 3201.7 | Semi standard non polar | 33892256 | O-Desmethyltramadol glucuronide,4TMS,isomer #4 | CN(C)C[C@H]1CCCC[C@]1(O[Si](C)(C)C)C1=CC=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=C1 | 3230.5 | Semi standard non polar | 33892256 | O-Desmethyltramadol glucuronide,4TMS,isomer #5 | CN(C)C[C@H]1CCCC[C@]1(O)C1=CC=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=C1 | 3241.3 | Semi standard non polar | 33892256 | O-Desmethyltramadol glucuronide,5TMS,isomer #1 | CN(C)C[C@H]1CCCC[C@]1(O[Si](C)(C)C)C1=CC=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=C1 | 3250.1 | Semi standard non polar | 33892256 | O-Desmethyltramadol glucuronide,1TBDMS,isomer #1 | CN(C)C[C@H]1CCCC[C@]1(O[Si](C)(C)C(C)(C)C)C1=CC=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)=C1 | 3459.4 | Semi standard non polar | 33892256 | O-Desmethyltramadol glucuronide,1TBDMS,isomer #2 | CN(C)C[C@H]1CCCC[C@]1(O)C1=CC=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)=C1 | 3484.3 | Semi standard non polar | 33892256 | O-Desmethyltramadol glucuronide,1TBDMS,isomer #3 | CN(C)C[C@H]1CCCC[C@]1(O)C1=CC=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=C1 | 3488.6 | Semi standard non polar | 33892256 | O-Desmethyltramadol glucuronide,1TBDMS,isomer #4 | CN(C)C[C@H]1CCCC[C@]1(O)C1=CC=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=C1 | 3486.7 | Semi standard non polar | 33892256 | O-Desmethyltramadol glucuronide,1TBDMS,isomer #5 | CN(C)C[C@H]1CCCC[C@]1(O)C1=CC=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)=C1 | 3481.6 | Semi standard non polar | 33892256 | O-Desmethyltramadol glucuronide,2TBDMS,isomer #1 | CN(C)C[C@H]1CCCC[C@]1(O[Si](C)(C)C(C)(C)C)C1=CC=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)=C1 | 3647.7 | Semi standard non polar | 33892256 | O-Desmethyltramadol glucuronide,2TBDMS,isomer #10 | CN(C)C[C@H]1CCCC[C@]1(O)C1=CC=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=C1 | 3685.0 | Semi standard non polar | 33892256 | O-Desmethyltramadol glucuronide,2TBDMS,isomer #2 | CN(C)C[C@H]1CCCC[C@]1(O[Si](C)(C)C(C)(C)C)C1=CC=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)=C1 | 3662.4 | Semi standard non polar | 33892256 | O-Desmethyltramadol glucuronide,2TBDMS,isomer #3 | CN(C)C[C@H]1CCCC[C@]1(O[Si](C)(C)C(C)(C)C)C1=CC=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=C1 | 3651.7 | Semi standard non polar | 33892256 | O-Desmethyltramadol glucuronide,2TBDMS,isomer #4 | CN(C)C[C@H]1CCCC[C@]1(O[Si](C)(C)C(C)(C)C)C1=CC=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=C1 | 3660.1 | Semi standard non polar | 33892256 | O-Desmethyltramadol glucuronide,2TBDMS,isomer #5 | CN(C)C[C@H]1CCCC[C@]1(O)C1=CC=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)=C1 | 3691.6 | Semi standard non polar | 33892256 | O-Desmethyltramadol glucuronide,2TBDMS,isomer #6 | CN(C)C[C@H]1CCCC[C@]1(O)C1=CC=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=C1 | 3688.0 | Semi standard non polar | 33892256 | O-Desmethyltramadol glucuronide,2TBDMS,isomer #7 | CN(C)C[C@H]1CCCC[C@]1(O)C1=CC=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=C1 | 3694.3 | Semi standard non polar | 33892256 | O-Desmethyltramadol glucuronide,2TBDMS,isomer #8 | CN(C)C[C@H]1CCCC[C@]1(O)C1=CC=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=C1 | 3683.6 | Semi standard non polar | 33892256 | O-Desmethyltramadol glucuronide,2TBDMS,isomer #9 | CN(C)C[C@H]1CCCC[C@]1(O)C1=CC=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)=C1 | 3684.8 | Semi standard non polar | 33892256 | O-Desmethyltramadol glucuronide,3TBDMS,isomer #1 | CN(C)C[C@H]1CCCC[C@]1(O[Si](C)(C)C(C)(C)C)C1=CC=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)=C1 | 3837.2 | Semi standard non polar | 33892256 | O-Desmethyltramadol glucuronide,3TBDMS,isomer #10 | CN(C)C[C@H]1CCCC[C@]1(O)C1=CC=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)=C1 | 3853.3 | Semi standard non polar | 33892256 | O-Desmethyltramadol glucuronide,3TBDMS,isomer #2 | CN(C)C[C@H]1CCCC[C@]1(O[Si](C)(C)C(C)(C)C)C1=CC=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=C1 | 3819.3 | Semi standard non polar | 33892256 | O-Desmethyltramadol glucuronide,3TBDMS,isomer #3 | CN(C)C[C@H]1CCCC[C@]1(O[Si](C)(C)C(C)(C)C)C1=CC=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=C1 | 3837.3 | Semi standard non polar | 33892256 | O-Desmethyltramadol glucuronide,3TBDMS,isomer #4 | CN(C)C[C@H]1CCCC[C@]1(O[Si](C)(C)C(C)(C)C)C1=CC=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=C1 | 3832.0 | Semi standard non polar | 33892256 | O-Desmethyltramadol glucuronide,3TBDMS,isomer #5 | CN(C)C[C@H]1CCCC[C@]1(O[Si](C)(C)C(C)(C)C)C1=CC=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=C1 | 3834.2 | Semi standard non polar | 33892256 | O-Desmethyltramadol glucuronide,3TBDMS,isomer #6 | CN(C)C[C@H]1CCCC[C@]1(O[Si](C)(C)C(C)(C)C)C1=CC=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)=C1 | 3823.6 | Semi standard non polar | 33892256 | O-Desmethyltramadol glucuronide,3TBDMS,isomer #7 | CN(C)C[C@H]1CCCC[C@]1(O)C1=CC=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=C1 | 3855.0 | Semi standard non polar | 33892256 | O-Desmethyltramadol glucuronide,3TBDMS,isomer #8 | CN(C)C[C@H]1CCCC[C@]1(O)C1=CC=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=C1 | 3864.1 | Semi standard non polar | 33892256 | O-Desmethyltramadol glucuronide,3TBDMS,isomer #9 | CN(C)C[C@H]1CCCC[C@]1(O)C1=CC=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)=C1 | 3855.8 | Semi standard non polar | 33892256 | O-Desmethyltramadol glucuronide,4TBDMS,isomer #1 | CN(C)C[C@H]1CCCC[C@]1(O[Si](C)(C)C(C)(C)C)C1=CC=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=C1 | 3970.3 | Semi standard non polar | 33892256 | O-Desmethyltramadol glucuronide,4TBDMS,isomer #2 | CN(C)C[C@H]1CCCC[C@]1(O[Si](C)(C)C(C)(C)C)C1=CC=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=C1 | 3997.5 | Semi standard non polar | 33892256 | O-Desmethyltramadol glucuronide,4TBDMS,isomer #3 | CN(C)C[C@H]1CCCC[C@]1(O[Si](C)(C)C(C)(C)C)C1=CC=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)=C1 | 3976.3 | Semi standard non polar | 33892256 | O-Desmethyltramadol glucuronide,4TBDMS,isomer #4 | CN(C)C[C@H]1CCCC[C@]1(O[Si](C)(C)C(C)(C)C)C1=CC=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)=C1 | 3986.9 | Semi standard non polar | 33892256 | O-Desmethyltramadol glucuronide,4TBDMS,isomer #5 | CN(C)C[C@H]1CCCC[C@]1(O)C1=CC=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)=C1 | 4026.1 | Semi standard non polar | 33892256 |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - O-Desmethyltramadol glucuronide GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - O-Desmethyltramadol glucuronide GC-MS (TBDMS_3_6) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - O-Desmethyltramadol glucuronide GC-MS (TBDMS_4_3) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - O-Desmethyltramadol glucuronide GC-MS (TBDMS_4_4) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - O-Desmethyltramadol glucuronide GC-MS ("O-Desmethyltramadol glucuronide,3TBDMS,#6" TMS) - 70eV, Positive | Not Available | 2021-10-14 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - O-Desmethyltramadol glucuronide 10V, Positive-QTOF | splash10-0pc0-0093700000-4c45416764dabe146eec | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - O-Desmethyltramadol glucuronide 20V, Positive-QTOF | splash10-001i-0190000000-48e1fb0cc140289f87f3 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - O-Desmethyltramadol glucuronide 40V, Positive-QTOF | splash10-0kai-8390000000-5306fe921d395fcd08b8 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - O-Desmethyltramadol glucuronide 10V, Negative-QTOF | splash10-00ea-2264900000-edab78d48b3f967afd53 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - O-Desmethyltramadol glucuronide 20V, Negative-QTOF | splash10-000t-2392100000-a2ebce97f564f27c0a4b | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - O-Desmethyltramadol glucuronide 40V, Negative-QTOF | splash10-000t-5390000000-0b86fe799c41c053203d | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - O-Desmethyltramadol glucuronide 10V, Negative-QTOF | splash10-00di-0000900000-81069f5f5672b8fa4140 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - O-Desmethyltramadol glucuronide 20V, Negative-QTOF | splash10-05fr-7297800000-7242691e7ecf43ef5f8f | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - O-Desmethyltramadol glucuronide 40V, Negative-QTOF | splash10-052u-9334100000-c575a6727fc230fee0d3 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - O-Desmethyltramadol glucuronide 10V, Positive-QTOF | splash10-056r-0101900000-dbb45da8348c737bda2e | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - O-Desmethyltramadol glucuronide 20V, Positive-QTOF | splash10-0a4i-9215200000-18167d2ab5a359924dc7 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - O-Desmethyltramadol glucuronide 40V, Positive-QTOF | splash10-0bu3-6589100000-da8970fcd84b760826a1 | 2021-10-12 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum |
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