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 19:00:14 UTC |
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Update Date | 2021-09-14 15:45:57 UTC |
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HMDB ID | HMDB0060798 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 6beta-Hydroxy-hydromorphone |
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Description | 6beta-Hydroxy-hydromorphone 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(O)C=CC(CC1C2CC[C@H]4O)=C35 InChI=1S/C17H21NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2,4,10-11,13,16,19-20H,3,5-8H2,1H3/t10?,11?,13-,16?,17?/m1/s1 |
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Synonyms | Value | Source |
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6b-Hydroxy-hydromorphone | Generator | 6Β-hydroxy-hydromorphone | Generator | 6-Thioxanthylate | HMDB |
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Chemical Formula | C17H21NO3 |
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Average Molecular Weight | 287.3535 |
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Monoisotopic Molecular Weight | 287.152143543 |
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IUPAC Name | (14R)-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7(18),8,10-triene-10,14-diol |
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Traditional Name | (14R)-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7(18),8,10-triene-10,14-diol |
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CAS Registry Number | Not Available |
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SMILES | CN1CCC23C4OC5=C(O)C=CC(CC1C2CC[C@H]4O)=C35 |
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InChI Identifier | InChI=1S/C17H21NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2,4,10-11,13,16,19-20H,3,5-8H2,1H3/t10?,11?,13-,16?,17?/m1/s1 |
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InChI Key | IJVCSMSMFSCRME-GALYBCADSA-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
- Tetralin
- Coumaran
- Alkyl aryl ether
- 1-hydroxy-2-unsubstituted benzenoid
- Aralkylamine
- Piperidine
- Benzenoid
- Cyclic alcohol
- Secondary alcohol
- Tertiary aliphatic amine
- Tertiary amine
- Ether
- Oxacycle
- Azacycle
- Organoheterocyclic compound
- Organooxygen compound
- Organonitrogen compound
- Organic nitrogen compound
- Organic oxygen compound
- Hydrocarbon derivative
- Organopnictogen compound
- Amine
- Alcohol
- 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 | | Show more...
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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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6beta-Hydroxy-hydromorphone,1TMS,isomer #1 | CN1CCC23C4=C5C=CC(O[Si](C)(C)C)=C4OC2[C@H](O)CCC3C1C5 | 2476.8 | Semi standard non polar | 33892256 | 6beta-Hydroxy-hydromorphone,1TMS,isomer #1 | CN1CCC23C4=C5C=CC(O[Si](C)(C)C)=C4OC2[C@H](O)CCC3C1C5 | 2476.8 | Semi standard non polar | 33892256 | 6beta-Hydroxy-hydromorphone,1TMS,isomer #2 | CN1CCC23C4=C5C=CC(O)=C4OC2[C@H](O[Si](C)(C)C)CCC3C1C5 | 2433.9 | Semi standard non polar | 33892256 | 6beta-Hydroxy-hydromorphone,1TMS,isomer #2 | CN1CCC23C4=C5C=CC(O)=C4OC2[C@H](O[Si](C)(C)C)CCC3C1C5 | 2433.9 | Semi standard non polar | 33892256 | 6beta-Hydroxy-hydromorphone,2TMS,isomer #1 | CN1CCC23C4=C5C=CC(O[Si](C)(C)C)=C4OC2[C@H](O[Si](C)(C)C)CCC3C1C5 | 2478.7 | Semi standard non polar | 33892256 | 6beta-Hydroxy-hydromorphone,2TMS,isomer #1 | CN1CCC23C4=C5C=CC(O[Si](C)(C)C)=C4OC2[C@H](O[Si](C)(C)C)CCC3C1C5 | 2478.7 | Semi standard non polar | 33892256 | 6beta-Hydroxy-hydromorphone,1TBDMS,isomer #1 | CN1CCC23C4=C5C=CC(O[Si](C)(C)C(C)(C)C)=C4OC2[C@H](O)CCC3C1C5 | 2749.3 | Semi standard non polar | 33892256 | 6beta-Hydroxy-hydromorphone,1TBDMS,isomer #1 | CN1CCC23C4=C5C=CC(O[Si](C)(C)C(C)(C)C)=C4OC2[C@H](O)CCC3C1C5 | 2749.3 | Semi standard non polar | 33892256 | 6beta-Hydroxy-hydromorphone,1TBDMS,isomer #2 | CN1CCC23C4=C5C=CC(O)=C4OC2[C@H](O[Si](C)(C)C(C)(C)C)CCC3C1C5 | 2678.1 | Semi standard non polar | 33892256 | 6beta-Hydroxy-hydromorphone,1TBDMS,isomer #2 | CN1CCC23C4=C5C=CC(O)=C4OC2[C@H](O[Si](C)(C)C(C)(C)C)CCC3C1C5 | 2678.1 | Semi standard non polar | 33892256 | 6beta-Hydroxy-hydromorphone,2TBDMS,isomer #1 | CN1CCC23C4=C5C=CC(O[Si](C)(C)C(C)(C)C)=C4OC2[C@H](O[Si](C)(C)C(C)(C)C)CCC3C1C5 | 2919.6 | Semi standard non polar | 33892256 | 6beta-Hydroxy-hydromorphone,2TBDMS,isomer #1 | CN1CCC23C4=C5C=CC(O[Si](C)(C)C(C)(C)C)=C4OC2[C@H](O[Si](C)(C)C(C)(C)C)CCC3C1C5 | 2919.6 | Semi standard non polar | 33892256 |
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