Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2013-07-22 19:50:16 UTC |
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Update Date | 2021-09-14 15:19:56 UTC |
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HMDB ID | HMDB0061137 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Dihydroisomorphine-6-glucuronide |
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Description | Dihydroisomorphine-6-glucuronide is a metabolite of hydromorphone. Hydromorphone, a more common synonym for dihydromorphinone, commonly a hydrochloride (brand names Palladone, Dilaudid, and numerous others) is a very potent centrally acting analgesic drug of the opioid class. It is a derivative of morphine, to be specific, a hydrogenated ketone thereof and, therefore, a semi-synthetic drug. It is, in medical terms, an opioid analgesic and, in legal terms, a narcotic. (Wikipedia) |
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Structure | [H][C@@]12CC3=C4C(O[C@H]5[C@@H](CC[C@]1([H])[C@@]45CCN2C)O[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C(O)=O)=C(O)C=C3 InChI=1S/C23H29NO9/c1-24-7-6-23-10-3-5-13(31-22-17(28)15(26)16(27)19(33-22)21(29)30)20(23)32-18-12(25)4-2-9(14(18)23)8-11(10)24/h2,4,10-11,13,15-17,19-20,22,25-28H,3,5-8H2,1H3,(H,29,30)/t10-,11+,13+,15+,16+,17-,19+,20-,22-,23-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C23H29NO9 |
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Average Molecular Weight | 463.4777 |
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Monoisotopic Molecular Weight | 463.184231531 |
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IUPAC Name | (2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-{[(1S,5R,13R,14R,17R)-10-hydroxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7(18),8,10-trien-14-yl]oxy}oxane-2-carboxylic acid |
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Traditional Name | (2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-{[(1S,5R,13R,14R,17R)-10-hydroxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7(18),8,10-trien-14-yl]oxy}oxane-2-carboxylic acid |
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CAS Registry Number | Not Available |
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SMILES | [H][C@@]12CC3=C4C(O[C@H]5[C@@H](CC[C@]1([H])[C@@]45CCN2C)O[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C(O)=O)=C(O)C=C3 |
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InChI Identifier | InChI=1S/C23H29NO9/c1-24-7-6-23-10-3-5-13(31-22-17(28)15(26)16(27)19(33-22)21(29)30)20(23)32-18-12(25)4-2-9(14(18)23)8-11(10)24/h2,4,10-11,13,15-17,19-20,22,25-28H,3,5-8H2,1H3,(H,29,30)/t10-,11+,13+,15+,16+,17-,19+,20-,22-,23-/m0/s1 |
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InChI Key | DSUSABDLTYJUKQ-NCRPEHEWSA-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
- 1-o-glucuronide
- O-glucuronide
- Phenanthrene
- Glucuronic acid or derivatives
- Glycosyl compound
- O-glycosyl compound
- Tetralin
- Coumaran
- Alkyl aryl ether
- Beta-hydroxy acid
- 1-hydroxy-2-unsubstituted benzenoid
- Aralkylamine
- Benzenoid
- Hydroxy acid
- Monosaccharide
- Oxane
- Piperidine
- Pyran
- Amino acid or derivatives
- Tertiary aliphatic amine
- Tertiary amine
- Amino acid
- Secondary alcohol
- Azacycle
- Oxacycle
- Polyol
- Carboxylic acid derivative
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Acetal
- Ether
- Hydrocarbon derivative
- Organic nitrogen compound
- Amine
- Organic oxygen compound
- Carbonyl group
- Alcohol
- Organopnictogen compound
- Organic oxide
- Organonitrogen compound
- Organooxygen compound
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic 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 | Not Available |
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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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Dihydroisomorphine-6-glucuronide,1TMS,isomer #1 | CN1CC[C@]23C4=C5C=CC(O)=C4O[C@H]2[C@H](O[C@H]2O[C@@H](C(=O)O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]2O)CC[C@H]3[C@H]1C5 | 3654.8 | Semi standard non polar | 33892256 | Dihydroisomorphine-6-glucuronide,1TMS,isomer #2 | CN1CC[C@]23C4=C5C=CC(O)=C4O[C@H]2[C@H](O[C@H]2O[C@@H](C(=O)O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]2O)CC[C@H]3[C@H]1C5 | 3653.1 | Semi standard non polar | 33892256 | Dihydroisomorphine-6-glucuronide,1TMS,isomer #3 | CN1CC[C@]23C4=C5C=CC(O)=C4O[C@H]2[C@H](O[C@H]2O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O[Si](C)(C)C)CC[C@H]3[C@H]1C5 | 3644.7 | Semi standard non polar | 33892256 | Dihydroisomorphine-6-glucuronide,1TMS,isomer #4 | CN1CC[C@]23C4=C5C=CC(O)=C4O[C@H]2[C@H](O[C@H]2O[C@@H](C(=O)O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]2O)CC[C@H]3[C@H]1C5 | 3604.4 | Semi standard non polar | 33892256 | Dihydroisomorphine-6-glucuronide,1TMS,isomer #5 | CN1CC[C@]23C4=C5C=CC(O[Si](C)(C)C)=C4O[C@H]2[C@H](O[C@H]2O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)CC[C@H]3[C@H]1C5 | 3675.6 | Semi standard non polar | 33892256 | Dihydroisomorphine-6-glucuronide,2TMS,isomer #1 | CN1CC[C@]23C4=C5C=CC(O[Si](C)(C)C)=C4O[C@H]2[C@H](O[C@H]2O[C@@H](C(=O)O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]2O)CC[C@H]3[C@H]1C5 | 3641.3 | Semi standard non polar | 33892256 | Dihydroisomorphine-6-glucuronide,2TMS,isomer #10 | CN1CC[C@]23C4=C5C=CC(O[Si](C)(C)C)=C4O[C@H]2[C@H](O[C@H]2O[C@@H](C(=O)O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]2O)CC[C@H]3[C@H]1C5 | 3616.1 | Semi standard non polar | 33892256 | Dihydroisomorphine-6-glucuronide,2TMS,isomer #2 | CN1CC[C@]23C4=C5C=CC(O)=C4O[C@H]2[C@H](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)CC[C@H]3[C@H]1C5 | 3605.1 | Semi standard non polar | 33892256 | Dihydroisomorphine-6-glucuronide,2TMS,isomer #3 | CN1CC[C@]23C4=C5C=CC(O)=C4O[C@H]2[C@H](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)CC[C@H]3[C@H]1C5 | 3629.2 | Semi standard non polar | 33892256 | Dihydroisomorphine-6-glucuronide,2TMS,isomer #4 | CN1CC[C@]23C4=C5C=CC(O)=C4O[C@H]2[C@H](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)CC[C@H]3[C@H]1C5 | 3629.5 | Semi standard non polar | 33892256 | Dihydroisomorphine-6-glucuronide,2TMS,isomer #5 | CN1CC[C@]23C4=C5C=CC(O[Si](C)(C)C)=C4O[C@H]2[C@H](O[C@H]2O[C@@H](C(=O)O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]2O)CC[C@H]3[C@H]1C5 | 3645.9 | Semi standard non polar | 33892256 | Dihydroisomorphine-6-glucuronide,2TMS,isomer #6 | CN1CC[C@]23C4=C5C=CC(O)=C4O[C@H]2[C@H](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)CC[C@H]3[C@H]1C5 | 3600.4 | Semi standard non polar | 33892256 | Dihydroisomorphine-6-glucuronide,2TMS,isomer #7 | CN1CC[C@]23C4=C5C=CC(O)=C4O[C@H]2[C@H](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)CC[C@H]3[C@H]1C5 | 3619.3 | Semi standard non polar | 33892256 | Dihydroisomorphine-6-glucuronide,2TMS,isomer #8 | CN1CC[C@]23C4=C5C=CC(O[Si](C)(C)C)=C4O[C@H]2[C@H](O[C@H]2O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O[Si](C)(C)C)CC[C@H]3[C@H]1C5 | 3642.3 | Semi standard non polar | 33892256 | Dihydroisomorphine-6-glucuronide,2TMS,isomer #9 | CN1CC[C@]23C4=C5C=CC(O)=C4O[C@H]2[C@H](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)CC[C@H]3[C@H]1C5 | 3594.0 | Semi standard non polar | 33892256 | Dihydroisomorphine-6-glucuronide,3TMS,isomer #1 | CN1CC[C@]23C4=C5C=CC(O[Si](C)(C)C)=C4O[C@H]2[C@H](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)CC[C@H]3[C@H]1C5 | 3633.8 | Semi standard non polar | 33892256 | Dihydroisomorphine-6-glucuronide,3TMS,isomer #10 | CN1CC[C@]23C4=C5C=CC(O[Si](C)(C)C)=C4O[C@H]2[C@H](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)CC[C@H]3[C@H]1C5 | 3629.5 | Semi standard non polar | 33892256 | Dihydroisomorphine-6-glucuronide,3TMS,isomer #2 | CN1CC[C@]23C4=C5C=CC(O[Si](C)(C)C)=C4O[C@H]2[C@H](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)CC[C@H]3[C@H]1C5 | 3651.7 | Semi standard non polar | 33892256 | Dihydroisomorphine-6-glucuronide,3TMS,isomer #3 | CN1CC[C@]23C4=C5C=CC(O[Si](C)(C)C)=C4O[C@H]2[C@H](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)CC[C@H]3[C@H]1C5 | 3655.6 | Semi standard non polar | 33892256 | Dihydroisomorphine-6-glucuronide,3TMS,isomer #4 | CN1CC[C@]23C4=C5C=CC(O)=C4O[C@H]2[C@H](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)CC[C@H]3[C@H]1C5 | 3627.4 | Semi standard non polar | 33892256 | Dihydroisomorphine-6-glucuronide,3TMS,isomer #5 | CN1CC[C@]23C4=C5C=CC(O)=C4O[C@H]2[C@H](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)CC[C@H]3[C@H]1C5 | 3632.2 | Semi standard non polar | 33892256 | Dihydroisomorphine-6-glucuronide,3TMS,isomer #6 | CN1CC[C@]23C4=C5C=CC(O)=C4O[C@H]2[C@H](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)CC[C@H]3[C@H]1C5 | 3639.5 | Semi standard non polar | 33892256 | Dihydroisomorphine-6-glucuronide,3TMS,isomer #7 | CN1CC[C@]23C4=C5C=CC(O[Si](C)(C)C)=C4O[C@H]2[C@H](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)CC[C@H]3[C@H]1C5 | 3623.0 | Semi standard non polar | 33892256 | Dihydroisomorphine-6-glucuronide,3TMS,isomer #8 | CN1CC[C@]23C4=C5C=CC(O[Si](C)(C)C)=C4O[C@H]2[C@H](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)CC[C@H]3[C@H]1C5 | 3644.3 | Semi standard non polar | 33892256 | Dihydroisomorphine-6-glucuronide,3TMS,isomer #9 | CN1CC[C@]23C4=C5C=CC(O)=C4O[C@H]2[C@H](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)CC[C@H]3[C@H]1C5 | 3612.8 | Semi standard non polar | 33892256 | Dihydroisomorphine-6-glucuronide,4TMS,isomer #1 | CN1CC[C@]23C4=C5C=CC(O[Si](C)(C)C)=C4O[C@H]2[C@H](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)CC[C@H]3[C@H]1C5 | 3646.0 | Semi standard non polar | 33892256 | Dihydroisomorphine-6-glucuronide,4TMS,isomer #2 | CN1CC[C@]23C4=C5C=CC(O[Si](C)(C)C)=C4O[C@H]2[C@H](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)CC[C@H]3[C@H]1C5 | 3653.4 | Semi standard non polar | 33892256 | Dihydroisomorphine-6-glucuronide,4TMS,isomer #3 | CN1CC[C@]23C4=C5C=CC(O[Si](C)(C)C)=C4O[C@H]2[C@H](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)CC[C@H]3[C@H]1C5 | 3650.1 | Semi standard non polar | 33892256 | Dihydroisomorphine-6-glucuronide,4TMS,isomer #4 | CN1CC[C@]23C4=C5C=CC(O)=C4O[C@H]2[C@H](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)CC[C@H]3[C@H]1C5 | 3648.6 | Semi standard non polar | 33892256 | Dihydroisomorphine-6-glucuronide,4TMS,isomer #5 | CN1CC[C@]23C4=C5C=CC(O[Si](C)(C)C)=C4O[C@H]2[C@H](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)CC[C@H]3[C@H]1C5 | 3635.9 | Semi standard non polar | 33892256 | Dihydroisomorphine-6-glucuronide,5TMS,isomer #1 | CN1CC[C@]23C4=C5C=CC(O[Si](C)(C)C)=C4O[C@H]2[C@H](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)CC[C@H]3[C@H]1C5 | 3669.1 | Semi standard non polar | 33892256 | Dihydroisomorphine-6-glucuronide,1TBDMS,isomer #1 | CN1CC[C@]23C4=C5C=CC(O)=C4O[C@H]2[C@H](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)CC[C@H]3[C@H]1C5 | 3880.6 | Semi standard non polar | 33892256 | Dihydroisomorphine-6-glucuronide,1TBDMS,isomer #2 | CN1CC[C@]23C4=C5C=CC(O)=C4O[C@H]2[C@H](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)CC[C@H]3[C@H]1C5 | 3889.2 | Semi standard non polar | 33892256 | Dihydroisomorphine-6-glucuronide,1TBDMS,isomer #3 | CN1CC[C@]23C4=C5C=CC(O)=C4O[C@H]2[C@H](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)CC[C@H]3[C@H]1C5 | 3881.1 | Semi standard non polar | 33892256 | Dihydroisomorphine-6-glucuronide,1TBDMS,isomer #4 | CN1CC[C@]23C4=C5C=CC(O)=C4O[C@H]2[C@H](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)CC[C@H]3[C@H]1C5 | 3846.9 | Semi standard non polar | 33892256 | Dihydroisomorphine-6-glucuronide,1TBDMS,isomer #5 | CN1CC[C@]23C4=C5C=CC(O[Si](C)(C)C(C)(C)C)=C4O[C@H]2[C@H](O[C@H]2O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)CC[C@H]3[C@H]1C5 | 3910.3 | Semi standard non polar | 33892256 | Dihydroisomorphine-6-glucuronide,2TBDMS,isomer #1 | CN1CC[C@]23C4=C5C=CC(O[Si](C)(C)C(C)(C)C)=C4O[C@H]2[C@H](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)CC[C@H]3[C@H]1C5 | 4101.2 | Semi standard non polar | 33892256 | Dihydroisomorphine-6-glucuronide,2TBDMS,isomer #10 | CN1CC[C@]23C4=C5C=CC(O[Si](C)(C)C(C)(C)C)=C4O[C@H]2[C@H](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)CC[C@H]3[C@H]1C5 | 4061.3 | Semi standard non polar | 33892256 | Dihydroisomorphine-6-glucuronide,2TBDMS,isomer #2 | CN1CC[C@]23C4=C5C=CC(O)=C4O[C@H]2[C@H](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)CC[C@H]3[C@H]1C5 | 4045.8 | Semi standard non polar | 33892256 | Dihydroisomorphine-6-glucuronide,2TBDMS,isomer #3 | CN1CC[C@]23C4=C5C=CC(O)=C4O[C@H]2[C@H](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)CC[C@H]3[C@H]1C5 | 4058.6 | Semi standard non polar | 33892256 | Dihydroisomorphine-6-glucuronide,2TBDMS,isomer #4 | CN1CC[C@]23C4=C5C=CC(O)=C4O[C@H]2[C@H](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)CC[C@H]3[C@H]1C5 | 4064.3 | Semi standard non polar | 33892256 | Dihydroisomorphine-6-glucuronide,2TBDMS,isomer #5 | CN1CC[C@]23C4=C5C=CC(O[Si](C)(C)C(C)(C)C)=C4O[C@H]2[C@H](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)CC[C@H]3[C@H]1C5 | 4112.5 | Semi standard non polar | 33892256 | Dihydroisomorphine-6-glucuronide,2TBDMS,isomer #6 | CN1CC[C@]23C4=C5C=CC(O)=C4O[C@H]2[C@H](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)CC[C@H]3[C@H]1C5 | 4045.4 | Semi standard non polar | 33892256 | Dihydroisomorphine-6-glucuronide,2TBDMS,isomer #7 | CN1CC[C@]23C4=C5C=CC(O)=C4O[C@H]2[C@H](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)CC[C@H]3[C@H]1C5 | 4058.4 | Semi standard non polar | 33892256 | Dihydroisomorphine-6-glucuronide,2TBDMS,isomer #8 | CN1CC[C@]23C4=C5C=CC(O[Si](C)(C)C(C)(C)C)=C4O[C@H]2[C@H](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)CC[C@H]3[C@H]1C5 | 4112.1 | Semi standard non polar | 33892256 | Dihydroisomorphine-6-glucuronide,2TBDMS,isomer #9 | CN1CC[C@]23C4=C5C=CC(O)=C4O[C@H]2[C@H](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)CC[C@H]3[C@H]1C5 | 4042.8 | Semi standard non polar | 33892256 | Dihydroisomorphine-6-glucuronide,3TBDMS,isomer #1 | CN1CC[C@]23C4=C5C=CC(O[Si](C)(C)C(C)(C)C)=C4O[C@H]2[C@H](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)CC[C@H]3[C@H]1C5 | 4277.2 | Semi standard non polar | 33892256 | Dihydroisomorphine-6-glucuronide,3TBDMS,isomer #10 | CN1CC[C@]23C4=C5C=CC(O[Si](C)(C)C(C)(C)C)=C4O[C@H]2[C@H](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)CC[C@H]3[C@H]1C5 | 4285.0 | Semi standard non polar | 33892256 | Dihydroisomorphine-6-glucuronide,3TBDMS,isomer #2 | CN1CC[C@]23C4=C5C=CC(O[Si](C)(C)C(C)(C)C)=C4O[C@H]2[C@H](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)CC[C@H]3[C@H]1C5 | 4289.2 | Semi standard non polar | 33892256 | Dihydroisomorphine-6-glucuronide,3TBDMS,isomer #3 | CN1CC[C@]23C4=C5C=CC(O[Si](C)(C)C(C)(C)C)=C4O[C@H]2[C@H](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)CC[C@H]3[C@H]1C5 | 4300.5 | Semi standard non polar | 33892256 | Dihydroisomorphine-6-glucuronide,3TBDMS,isomer #4 | CN1CC[C@]23C4=C5C=CC(O)=C4O[C@H]2[C@H](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)CC[C@H]3[C@H]1C5 | 4218.0 | Semi standard non polar | 33892256 | Dihydroisomorphine-6-glucuronide,3TBDMS,isomer #5 | CN1CC[C@]23C4=C5C=CC(O)=C4O[C@H]2[C@H](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)CC[C@H]3[C@H]1C5 | 4236.3 | Semi standard non polar | 33892256 | Dihydroisomorphine-6-glucuronide,3TBDMS,isomer #6 | CN1CC[C@]23C4=C5C=CC(O)=C4O[C@H]2[C@H](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)CC[C@H]3[C@H]1C5 | 4240.8 | Semi standard non polar | 33892256 | Dihydroisomorphine-6-glucuronide,3TBDMS,isomer #7 | CN1CC[C@]23C4=C5C=CC(O[Si](C)(C)C(C)(C)C)=C4O[C@H]2[C@H](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)CC[C@H]3[C@H]1C5 | 4269.9 | Semi standard non polar | 33892256 | Dihydroisomorphine-6-glucuronide,3TBDMS,isomer #8 | CN1CC[C@]23C4=C5C=CC(O[Si](C)(C)C(C)(C)C)=C4O[C@H]2[C@H](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)CC[C@H]3[C@H]1C5 | 4292.6 | Semi standard non polar | 33892256 | Dihydroisomorphine-6-glucuronide,3TBDMS,isomer #9 | CN1CC[C@]23C4=C5C=CC(O)=C4O[C@H]2[C@H](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)CC[C@H]3[C@H]1C5 | 4222.7 | 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 - Dihydroisomorphine-6-glucuronide GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a6v-9104200000-d81d02ad24c2bd8b7216 | 2017-09-20 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Dihydroisomorphine-6-glucuronide GC-MS (3 TMS) - 70eV, Positive | splash10-03xr-5411139000-31582dd780fecfaa5e56 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Dihydroisomorphine-6-glucuronide GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Dihydroisomorphine-6-glucuronide GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Dihydroisomorphine-6-glucuronide GC-MS (TBDMS_2_7) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Dihydroisomorphine-6-glucuronide GC-MS (TBDMS_3_6) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Dihydroisomorphine-6-glucuronide GC-MS (TBDMS_3_8) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Dihydroisomorphine-6-glucuronide GC-MS (TBDMS_3_9) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Dihydroisomorphine-6-glucuronide GC-MS ("Dihydroisomorphine-6-glucuronide,2TBDMS,#7" 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 - Dihydroisomorphine-6-glucuronide 10V, Positive-QTOF | splash10-01pa-0090700000-52d292ec3d55797c2758 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dihydroisomorphine-6-glucuronide 20V, Positive-QTOF | splash10-000i-0090000000-9e8fe7885227e4fdf6ee | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dihydroisomorphine-6-glucuronide 40V, Positive-QTOF | splash10-05g0-1190000000-479c12590db5e423edfa | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dihydroisomorphine-6-glucuronide 10V, Negative-QTOF | splash10-03y0-1240900000-862f2884b82331af7af1 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dihydroisomorphine-6-glucuronide 20V, Negative-QTOF | splash10-000i-1290200000-8ac7eb9cdee8ccb8ab35 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dihydroisomorphine-6-glucuronide 40V, Negative-QTOF | splash10-000i-3190000000-8218a2839fc385fb51f4 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dihydroisomorphine-6-glucuronide 10V, Negative-QTOF | splash10-03di-0200900000-546cc33ba81a04236cb8 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dihydroisomorphine-6-glucuronide 20V, Negative-QTOF | splash10-08g0-8451900000-7a6e562aa6763a798a80 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dihydroisomorphine-6-glucuronide 40V, Negative-QTOF | splash10-0a4r-9373100000-51b2a11b78b103b5980a | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dihydroisomorphine-6-glucuronide 10V, Positive-QTOF | splash10-03k9-0060900000-8da3c7cb4405d4d368fc | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dihydroisomorphine-6-glucuronide 20V, Positive-QTOF | splash10-03di-0123900000-d1426a95c6aa015cfd5e | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dihydroisomorphine-6-glucuronide 40V, Positive-QTOF | splash10-03ki-4489400000-9159d8c44b52a6356a91 | 2021-09-22 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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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, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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 | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum |
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