Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2013-07-09 16:11:18 UTC |
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Update Date | 2021-09-14 15:47:16 UTC |
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HMDB ID | HMDB0060990 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 8-Hydroxycarteolol |
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Description | 8-Hydroxycarteolol belongs to the class of organic compounds known as hydroxyquinolones. Hydroxyquinolones are compounds containing a quinoline moiety bearing a hydroxyl group and a ketone. Quinoline or benzo[b]pyridine is a bicyclic compound that consists of benzene fused to a pyridine. 8-Hydroxycarteolol is a very strong basic compound (based on its pKa). |
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Structure | CC(C)(C)NCC(O)COC1=C2CCC(O)=NC2=C(O)C=C1 InChI=1S/C16H24N2O4/c1-16(2,3)17-8-10(19)9-22-13-6-5-12(20)15-11(13)4-7-14(21)18-15/h5-6,10,17,19-20H,4,7-9H2,1-3H3,(H,18,21) |
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Synonyms | Value | Source |
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8-Hydroxycarteolol hydrochloride | HMDB | 8-Hydroxycarteolol | MeSH |
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Chemical Formula | C16H24N2O4 |
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Average Molecular Weight | 308.3728 |
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Monoisotopic Molecular Weight | 308.173607266 |
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IUPAC Name | 5-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydroquinoline-2,8-diol |
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Traditional Name | 5-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydroquinoline-2,8-diol |
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CAS Registry Number | Not Available |
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SMILES | CC(C)(C)NCC(O)COC1=C2CCC(O)=NC2=C(O)C=C1 |
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InChI Identifier | InChI=1S/C16H24N2O4/c1-16(2,3)17-8-10(19)9-22-13-6-5-12(20)15-11(13)4-7-14(21)18-15/h5-6,10,17,19-20H,4,7-9H2,1-3H3,(H,18,21) |
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InChI Key | TVZJLAKRXHGVOK-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as hydroxyquinolones. Hydroxyquinolones are compounds containing a quinoline moiety bearing a hydroxyl group and a ketone. Quinoline or benzo[b]pyridine is a bicyclic compound that consists of benzene fused to a pyridine. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Quinolines and derivatives |
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Sub Class | Quinolones and derivatives |
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Direct Parent | Hydroxyquinolones |
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Alternative Parents | |
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Substituents | - Hydroxyquinolone
- Tetrahydroquinolone
- Hydroxyquinoline
- Tetrahydroquinoline
- Alkyl aryl ether
- 1-hydroxy-2-unsubstituted benzenoid
- Benzenoid
- 1,2-aminoalcohol
- Secondary carboxylic acid amide
- Secondary alcohol
- Amino acid or derivatives
- Lactam
- Carboxamide group
- Secondary amine
- Azacycle
- Carboxylic acid derivative
- Secondary aliphatic amine
- Ether
- Organooxygen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Carbonyl group
- Organonitrogen compound
- Amine
- Organic nitrogen compound
- 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 | |
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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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8-Hydroxycarteolol,1TMS,isomer #1 | CC(C)(C)NCC(COC1=CC=C(O)C2=C1CCC(O)=N2)O[Si](C)(C)C | 2563.9 | Semi standard non polar | 33892256 | 8-Hydroxycarteolol,1TMS,isomer #2 | CC(C)(C)NCC(O)COC1=CC=C(O)C2=C1CCC(O[Si](C)(C)C)=N2 | 2506.8 | Semi standard non polar | 33892256 | 8-Hydroxycarteolol,1TMS,isomer #3 | CC(C)(C)NCC(O)COC1=CC=C(O[Si](C)(C)C)C2=C1CCC(O)=N2 | 2597.0 | Semi standard non polar | 33892256 | 8-Hydroxycarteolol,1TMS,isomer #4 | CC(C)(C)N(CC(O)COC1=CC=C(O)C2=C1CCC(O)=N2)[Si](C)(C)C | 2728.0 | Semi standard non polar | 33892256 | 8-Hydroxycarteolol,2TMS,isomer #1 | CC(C)(C)NCC(COC1=CC=C(O[Si](C)(C)C)C2=C1CCC(O)=N2)O[Si](C)(C)C | 2508.0 | Semi standard non polar | 33892256 | 8-Hydroxycarteolol,2TMS,isomer #2 | CC(C)(C)NCC(COC1=CC=C(O)C2=C1CCC(O[Si](C)(C)C)=N2)O[Si](C)(C)C | 2431.3 | Semi standard non polar | 33892256 | 8-Hydroxycarteolol,2TMS,isomer #3 | CC(C)(C)N(CC(COC1=CC=C(O)C2=C1CCC(O)=N2)O[Si](C)(C)C)[Si](C)(C)C | 2724.1 | Semi standard non polar | 33892256 | 8-Hydroxycarteolol,2TMS,isomer #4 | CC(C)(C)NCC(O)COC1=CC=C(O[Si](C)(C)C)C2=C1CCC(O[Si](C)(C)C)=N2 | 2505.4 | Semi standard non polar | 33892256 | 8-Hydroxycarteolol,2TMS,isomer #5 | CC(C)(C)N(CC(O)COC1=CC=C(O)C2=C1CCC(O[Si](C)(C)C)=N2)[Si](C)(C)C | 2656.0 | Semi standard non polar | 33892256 | 8-Hydroxycarteolol,2TMS,isomer #6 | CC(C)(C)N(CC(O)COC1=CC=C(O[Si](C)(C)C)C2=C1CCC(O)=N2)[Si](C)(C)C | 2713.1 | Semi standard non polar | 33892256 | 8-Hydroxycarteolol,3TMS,isomer #1 | CC(C)(C)NCC(COC1=CC=C(O[Si](C)(C)C)C2=C1CCC(O[Si](C)(C)C)=N2)O[Si](C)(C)C | 2457.8 | Semi standard non polar | 33892256 | 8-Hydroxycarteolol,3TMS,isomer #2 | CC(C)(C)N(CC(COC1=CC=C(O[Si](C)(C)C)C2=C1CCC(O)=N2)O[Si](C)(C)C)[Si](C)(C)C | 2712.7 | Semi standard non polar | 33892256 | 8-Hydroxycarteolol,3TMS,isomer #3 | CC(C)(C)N(CC(COC1=CC=C(O)C2=C1CCC(O[Si](C)(C)C)=N2)O[Si](C)(C)C)[Si](C)(C)C | 2654.9 | Semi standard non polar | 33892256 | 8-Hydroxycarteolol,3TMS,isomer #4 | CC(C)(C)N(CC(O)COC1=CC=C(O[Si](C)(C)C)C2=C1CCC(O[Si](C)(C)C)=N2)[Si](C)(C)C | 2681.1 | Semi standard non polar | 33892256 | 8-Hydroxycarteolol,4TMS,isomer #1 | CC(C)(C)N(CC(COC1=CC=C(O[Si](C)(C)C)C2=C1CCC(O[Si](C)(C)C)=N2)O[Si](C)(C)C)[Si](C)(C)C | 2706.3 | Semi standard non polar | 33892256 | 8-Hydroxycarteolol,4TMS,isomer #1 | CC(C)(C)N(CC(COC1=CC=C(O[Si](C)(C)C)C2=C1CCC(O[Si](C)(C)C)=N2)O[Si](C)(C)C)[Si](C)(C)C | 2795.4 | Standard non polar | 33892256 | 8-Hydroxycarteolol,4TMS,isomer #1 | CC(C)(C)N(CC(COC1=CC=C(O[Si](C)(C)C)C2=C1CCC(O[Si](C)(C)C)=N2)O[Si](C)(C)C)[Si](C)(C)C | 3226.7 | Standard polar | 33892256 | 8-Hydroxycarteolol,1TBDMS,isomer #1 | CC(C)(C)NCC(COC1=CC=C(O)C2=C1CCC(O)=N2)O[Si](C)(C)C(C)(C)C | 2775.4 | Semi standard non polar | 33892256 | 8-Hydroxycarteolol,1TBDMS,isomer #2 | CC(C)(C)NCC(O)COC1=CC=C(O)C2=C1CCC(O[Si](C)(C)C(C)(C)C)=N2 | 2733.4 | Semi standard non polar | 33892256 | 8-Hydroxycarteolol,1TBDMS,isomer #3 | CC(C)(C)NCC(O)COC1=CC=C(O[Si](C)(C)C(C)(C)C)C2=C1CCC(O)=N2 | 2840.2 | Semi standard non polar | 33892256 | 8-Hydroxycarteolol,1TBDMS,isomer #4 | CC(C)(C)N(CC(O)COC1=CC=C(O)C2=C1CCC(O)=N2)[Si](C)(C)C(C)(C)C | 2969.1 | Semi standard non polar | 33892256 | 8-Hydroxycarteolol,2TBDMS,isomer #1 | CC(C)(C)NCC(COC1=CC=C(O[Si](C)(C)C(C)(C)C)C2=C1CCC(O)=N2)O[Si](C)(C)C(C)(C)C | 2941.8 | Semi standard non polar | 33892256 | 8-Hydroxycarteolol,2TBDMS,isomer #2 | CC(C)(C)NCC(COC1=CC=C(O)C2=C1CCC(O[Si](C)(C)C(C)(C)C)=N2)O[Si](C)(C)C(C)(C)C | 2869.6 | Semi standard non polar | 33892256 | 8-Hydroxycarteolol,2TBDMS,isomer #3 | CC(C)(C)N(CC(COC1=CC=C(O)C2=C1CCC(O)=N2)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 3173.3 | Semi standard non polar | 33892256 | 8-Hydroxycarteolol,2TBDMS,isomer #4 | CC(C)(C)NCC(O)COC1=CC=C(O[Si](C)(C)C(C)(C)C)C2=C1CCC(O[Si](C)(C)C(C)(C)C)=N2 | 2945.6 | Semi standard non polar | 33892256 | 8-Hydroxycarteolol,2TBDMS,isomer #5 | CC(C)(C)N(CC(O)COC1=CC=C(O)C2=C1CCC(O[Si](C)(C)C(C)(C)C)=N2)[Si](C)(C)C(C)(C)C | 3110.0 | Semi standard non polar | 33892256 | 8-Hydroxycarteolol,2TBDMS,isomer #6 | CC(C)(C)N(CC(O)COC1=CC=C(O[Si](C)(C)C(C)(C)C)C2=C1CCC(O)=N2)[Si](C)(C)C(C)(C)C | 3190.7 | Semi standard non polar | 33892256 | 8-Hydroxycarteolol,3TBDMS,isomer #1 | CC(C)(C)NCC(COC1=CC=C(O[Si](C)(C)C(C)(C)C)C2=C1CCC(O[Si](C)(C)C(C)(C)C)=N2)O[Si](C)(C)C(C)(C)C | 3071.4 | Semi standard non polar | 33892256 | 8-Hydroxycarteolol,3TBDMS,isomer #2 | CC(C)(C)N(CC(COC1=CC=C(O[Si](C)(C)C(C)(C)C)C2=C1CCC(O)=N2)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 3395.0 | Semi standard non polar | 33892256 | 8-Hydroxycarteolol,3TBDMS,isomer #3 | CC(C)(C)N(CC(COC1=CC=C(O)C2=C1CCC(O[Si](C)(C)C(C)(C)C)=N2)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 3318.4 | Semi standard non polar | 33892256 | 8-Hydroxycarteolol,3TBDMS,isomer #4 | CC(C)(C)N(CC(O)COC1=CC=C(O[Si](C)(C)C(C)(C)C)C2=C1CCC(O[Si](C)(C)C(C)(C)C)=N2)[Si](C)(C)C(C)(C)C | 3323.2 | Semi standard non polar | 33892256 | 8-Hydroxycarteolol,4TBDMS,isomer #1 | CC(C)(C)N(CC(COC1=CC=C(O[Si](C)(C)C(C)(C)C)C2=C1CCC(O[Si](C)(C)C(C)(C)C)=N2)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 3523.5 | Semi standard non polar | 33892256 | 8-Hydroxycarteolol,4TBDMS,isomer #1 | CC(C)(C)N(CC(COC1=CC=C(O[Si](C)(C)C(C)(C)C)C2=C1CCC(O[Si](C)(C)C(C)(C)C)=N2)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 3475.4 | Standard non polar | 33892256 | 8-Hydroxycarteolol,4TBDMS,isomer #1 | CC(C)(C)N(CC(COC1=CC=C(O[Si](C)(C)C(C)(C)C)C2=C1CCC(O[Si](C)(C)C(C)(C)C)=N2)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 3436.2 | 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 - 8-Hydroxycarteolol GC-MS (Non-derivatized) - 70eV, Positive | splash10-0569-9640000000-ff47b6a51ed8e1cd5335 | 2017-09-20 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 8-Hydroxycarteolol GC-MS (3 TMS) - 70eV, Positive | splash10-0a4i-9108350000-3dea88ff263a4db1c196 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 8-Hydroxycarteolol 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 - 8-Hydroxycarteolol 10V, Negative-QTOF | splash10-0a6r-1619000000-b963d2909a5acf6b4191 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8-Hydroxycarteolol 20V, Negative-QTOF | splash10-01t9-0900000000-09f973c27eeffb594a6e | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8-Hydroxycarteolol 40V, Negative-QTOF | splash10-0w4m-3900000000-02ffffe4c5255e9ad121 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8-Hydroxycarteolol 10V, Negative-QTOF | splash10-0a4i-0309000000-d18c2fbd993a6dc0f8fe | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8-Hydroxycarteolol 20V, Negative-QTOF | splash10-0bvi-2913000000-630b79e756c7e809d866 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8-Hydroxycarteolol 40V, Negative-QTOF | splash10-03fr-3900000000-a42bed50bc523256b1cd | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8-Hydroxycarteolol 10V, Positive-QTOF | splash10-0a4i-1459000000-99d684564688fa5de165 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8-Hydroxycarteolol 20V, Positive-QTOF | splash10-000i-7591000000-6617235eb8cdf2944493 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8-Hydroxycarteolol 40V, Positive-QTOF | splash10-0230-9400000000-551f2c6b8515348200d5 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8-Hydroxycarteolol 10V, Positive-QTOF | splash10-0a4i-0019000000-839c0c6546812c3bee87 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8-Hydroxycarteolol 20V, Positive-QTOF | splash10-0udi-2191000000-cfad7279ef5857932fb9 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8-Hydroxycarteolol 40V, Positive-QTOF | splash10-0a4i-9500000000-eb0f12a46f0604096b80 | 2021-09-22 | Wishart Lab | View Spectrum |
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