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 19:02:01 UTC |
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Update Date | 2021-09-14 15:45:57 UTC |
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HMDB ID | HMDB0060825 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Hydromorphone-3-sulphate |
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Description | Hydromorphone-3-sulphate 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 | CN1CCC23C4OC5=C(OS(O)(=O)=O)C=CC(CC1C2CCC4=O)=C35 InChI=1S/C17H19NO6S/c1-18-7-6-17-10-3-4-12(19)16(17)23-15-13(24-25(20,21)22)5-2-9(14(15)17)8-11(10)18/h2,5,10-11,16H,3-4,6-8H2,1H3,(H,20,21,22) |
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Synonyms | Value | Source |
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Hydromorphone-3-sulfate | Generator | Hydromorphone-3-sulfuric acid | Generator | Hydromorphone-3-sulphuric acid | Generator |
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Chemical Formula | C17H19NO6S |
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Average Molecular Weight | 365.401 |
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Monoisotopic Molecular Weight | 365.093308035 |
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IUPAC Name | {4-methyl-14-oxo-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7(18),8,10-trien-10-yl}oxidanesulfonic acid |
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Traditional Name | {4-methyl-14-oxo-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7(18),8,10-trien-10-yl}oxidanesulfonic acid |
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CAS Registry Number | Not Available |
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SMILES | CN1CCC23C4OC5=C(OS(O)(=O)=O)C=CC(CC1C2CCC4=O)=C35 |
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InChI Identifier | InChI=1S/C17H19NO6S/c1-18-7-6-17-10-3-4-12(19)16(17)23-15-13(24-25(20,21)22)5-2-9(14(15)17)8-11(10)18/h2,5,10-11,16H,3-4,6-8H2,1H3,(H,20,21,22) |
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InChI Key | XXRHORKOBJFKDL-UHFFFAOYSA-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
- Phenanthrene
- Isoquinolone
- Arylsulfate
- Tetralin
- Coumaran
- Alkyl aryl ether
- Aralkylamine
- Piperidine
- Sulfuric acid monoester
- Sulfate-ester
- Benzenoid
- Sulfuric acid ester
- Organic sulfuric acid or derivatives
- Ketone
- Tertiary amine
- Tertiary aliphatic amine
- Azacycle
- Oxacycle
- Ether
- Organoheterocyclic compound
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Organic oxide
- Organopnictogen compound
- Organic nitrogen compound
- Organic oxygen compound
- Carbonyl group
- 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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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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Hydromorphone-3-sulphate,1TMS,isomer #1 | CN1CCC23C4=C5C=CC(OS(=O)(=O)O[Si](C)(C)C)=C4OC2C(=O)CCC3C1C5 | 3030.2 | Semi standard non polar | 33892256 | Hydromorphone-3-sulphate,1TMS,isomer #1 | CN1CCC23C4=C5C=CC(OS(=O)(=O)O[Si](C)(C)C)=C4OC2C(=O)CCC3C1C5 | 3016.9 | Standard non polar | 33892256 | Hydromorphone-3-sulphate,1TMS,isomer #1 | CN1CCC23C4=C5C=CC(OS(=O)(=O)O[Si](C)(C)C)=C4OC2C(=O)CCC3C1C5 | 3823.7 | Standard polar | 33892256 | Hydromorphone-3-sulphate,1TMS,isomer #2 | CN1CCC23C4=C(O[Si](C)(C)C)CCC2C1CC1=CC=C(OS(=O)(=O)O)C(=C13)O4 | 3025.5 | Semi standard non polar | 33892256 | Hydromorphone-3-sulphate,1TMS,isomer #2 | CN1CCC23C4=C(O[Si](C)(C)C)CCC2C1CC1=CC=C(OS(=O)(=O)O)C(=C13)O4 | 2915.8 | Standard non polar | 33892256 | Hydromorphone-3-sulphate,1TMS,isomer #2 | CN1CCC23C4=C(O[Si](C)(C)C)CCC2C1CC1=CC=C(OS(=O)(=O)O)C(=C13)O4 | 3955.0 | Standard polar | 33892256 | Hydromorphone-3-sulphate,1TMS,isomer #3 | CN1CCC23C4=C5C=CC(OS(=O)(=O)O)=C4OC2C(O[Si](C)(C)C)=CCC3C1C5 | 3004.4 | Semi standard non polar | 33892256 | Hydromorphone-3-sulphate,1TMS,isomer #3 | CN1CCC23C4=C5C=CC(OS(=O)(=O)O)=C4OC2C(O[Si](C)(C)C)=CCC3C1C5 | 2879.1 | Standard non polar | 33892256 | Hydromorphone-3-sulphate,1TMS,isomer #3 | CN1CCC23C4=C5C=CC(OS(=O)(=O)O)=C4OC2C(O[Si](C)(C)C)=CCC3C1C5 | 3951.7 | Standard polar | 33892256 | Hydromorphone-3-sulphate,2TMS,isomer #1 | CN1CCC23C4=C(O[Si](C)(C)C)CCC2C1CC1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(=C13)O4 | 3015.9 | Semi standard non polar | 33892256 | Hydromorphone-3-sulphate,2TMS,isomer #1 | CN1CCC23C4=C(O[Si](C)(C)C)CCC2C1CC1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(=C13)O4 | 3141.2 | Standard non polar | 33892256 | Hydromorphone-3-sulphate,2TMS,isomer #1 | CN1CCC23C4=C(O[Si](C)(C)C)CCC2C1CC1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(=C13)O4 | 3903.8 | Standard polar | 33892256 | Hydromorphone-3-sulphate,2TMS,isomer #2 | CN1CCC23C4=C5C=CC(OS(=O)(=O)O[Si](C)(C)C)=C4OC2C(O[Si](C)(C)C)=CCC3C1C5 | 2988.1 | Semi standard non polar | 33892256 | Hydromorphone-3-sulphate,2TMS,isomer #2 | CN1CCC23C4=C5C=CC(OS(=O)(=O)O[Si](C)(C)C)=C4OC2C(O[Si](C)(C)C)=CCC3C1C5 | 3106.9 | Standard non polar | 33892256 | Hydromorphone-3-sulphate,2TMS,isomer #2 | CN1CCC23C4=C5C=CC(OS(=O)(=O)O[Si](C)(C)C)=C4OC2C(O[Si](C)(C)C)=CCC3C1C5 | 3894.9 | Standard polar | 33892256 | Hydromorphone-3-sulphate,1TBDMS,isomer #1 | CN1CCC23C4=C5C=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C4OC2C(=O)CCC3C1C5 | 3255.9 | Semi standard non polar | 33892256 | Hydromorphone-3-sulphate,1TBDMS,isomer #1 | CN1CCC23C4=C5C=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C4OC2C(=O)CCC3C1C5 | 3307.0 | Standard non polar | 33892256 | Hydromorphone-3-sulphate,1TBDMS,isomer #1 | CN1CCC23C4=C5C=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C4OC2C(=O)CCC3C1C5 | 3926.4 | Standard polar | 33892256 | Hydromorphone-3-sulphate,1TBDMS,isomer #2 | CN1CCC23C4=C(O[Si](C)(C)C(C)(C)C)CCC2C1CC1=CC=C(OS(=O)(=O)O)C(=C13)O4 | 3265.2 | Semi standard non polar | 33892256 | Hydromorphone-3-sulphate,1TBDMS,isomer #2 | CN1CCC23C4=C(O[Si](C)(C)C(C)(C)C)CCC2C1CC1=CC=C(OS(=O)(=O)O)C(=C13)O4 | 3182.7 | Standard non polar | 33892256 | Hydromorphone-3-sulphate,1TBDMS,isomer #2 | CN1CCC23C4=C(O[Si](C)(C)C(C)(C)C)CCC2C1CC1=CC=C(OS(=O)(=O)O)C(=C13)O4 | 4089.2 | Standard polar | 33892256 | Hydromorphone-3-sulphate,1TBDMS,isomer #3 | CN1CCC23C4=C5C=CC(OS(=O)(=O)O)=C4OC2C(O[Si](C)(C)C(C)(C)C)=CCC3C1C5 | 3252.3 | Semi standard non polar | 33892256 | Hydromorphone-3-sulphate,1TBDMS,isomer #3 | CN1CCC23C4=C5C=CC(OS(=O)(=O)O)=C4OC2C(O[Si](C)(C)C(C)(C)C)=CCC3C1C5 | 3113.8 | Standard non polar | 33892256 | Hydromorphone-3-sulphate,1TBDMS,isomer #3 | CN1CCC23C4=C5C=CC(OS(=O)(=O)O)=C4OC2C(O[Si](C)(C)C(C)(C)C)=CCC3C1C5 | 4077.3 | Standard polar | 33892256 | Hydromorphone-3-sulphate,2TBDMS,isomer #1 | CN1CCC23C4=C(O[Si](C)(C)C(C)(C)C)CCC2C1CC1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(=C13)O4 | 3453.1 | Semi standard non polar | 33892256 | Hydromorphone-3-sulphate,2TBDMS,isomer #1 | CN1CCC23C4=C(O[Si](C)(C)C(C)(C)C)CCC2C1CC1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(=C13)O4 | 3663.8 | Standard non polar | 33892256 | Hydromorphone-3-sulphate,2TBDMS,isomer #1 | CN1CCC23C4=C(O[Si](C)(C)C(C)(C)C)CCC2C1CC1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(=C13)O4 | 4051.4 | Standard polar | 33892256 | Hydromorphone-3-sulphate,2TBDMS,isomer #2 | CN1CCC23C4=C5C=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C4OC2C(O[Si](C)(C)C(C)(C)C)=CCC3C1C5 | 3432.3 | Semi standard non polar | 33892256 | Hydromorphone-3-sulphate,2TBDMS,isomer #2 | CN1CCC23C4=C5C=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C4OC2C(O[Si](C)(C)C(C)(C)C)=CCC3C1C5 | 3629.1 | Standard non polar | 33892256 | Hydromorphone-3-sulphate,2TBDMS,isomer #2 | CN1CCC23C4=C5C=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C4OC2C(O[Si](C)(C)C(C)(C)C)=CCC3C1C5 | 4038.6 | Standard 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 - Hydromorphone-3-sulphate GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a4r-5049000000-c1c6079ae4316337472d | 2017-09-20 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Hydromorphone-3-sulphate GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | 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 - Hydromorphone-3-sulphate 10V, Positive-QTOF | splash10-014i-0009000000-20b770579d3e166c7b4a | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hydromorphone-3-sulphate 20V, Positive-QTOF | splash10-00lj-1079000000-ced027c83991f63047d5 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hydromorphone-3-sulphate 40V, Positive-QTOF | splash10-0pbl-9061000000-3fb52d887a2662f1f39b | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hydromorphone-3-sulphate 10V, Negative-QTOF | splash10-03di-0009000000-f94f47bf95c9a757ee99 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hydromorphone-3-sulphate 20V, Negative-QTOF | splash10-001i-0093000000-cd5dfe6d01fdd1d2332a | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hydromorphone-3-sulphate 40V, Negative-QTOF | splash10-00lr-4090000000-0385936e1d6af634bc3f | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hydromorphone-3-sulphate 10V, Positive-QTOF | splash10-014i-0009000000-96477d72a2a49ecdb4e7 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hydromorphone-3-sulphate 20V, Positive-QTOF | splash10-014i-0029000000-f38c64f2778d20d76ac7 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hydromorphone-3-sulphate 40V, Positive-QTOF | splash10-0a4i-0059000000-872c2b212047e8b96257 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hydromorphone-3-sulphate 10V, Negative-QTOF | splash10-03di-0009000000-4dea0582cac235107360 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hydromorphone-3-sulphate 20V, Negative-QTOF | splash10-03di-1009000000-33ae22010af42e07c3ea | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hydromorphone-3-sulphate 40V, Negative-QTOF | splash10-01ot-7059000000-fda89fe9c808cb428942 | 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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