Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2009-07-25 00:01:35 UTC |
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Update Date | 2023-02-21 17:17:50 UTC |
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HMDB ID | HMDB0012490 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 1,2-Dehydrosalsolinol |
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Description | 1,2-dehydrosalsolinol(1-methyl-6,7-dihydroxy-3,4-dihydroisoquinolines) is formed through the decarboxylation of salsolinol-1-carboxylic acid (1-methyl-6,7-dihydroxy-1,2,3,4- tetrahydroisoquinoline-1-carboxylic acid), a novel endogenous catecholic adduct of dopamine and pyruvic acid, examined in nuclei-free homogenates of rat liver, whole brain, and kidney, as well as in buffer only. Liquid chromatographic analysis of incubations for varying times (30 min to 5 h) showed that the tetrahydroisoquinoline substrate decarboxylated oxidatively, forming the DSAL (PMID: 3369867 ). It is involved in Tyrosine Metabolism. |
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Structure | CC1=NCCC2=C1C=C(O)C(O)=C2 InChI=1S/C10H11NO2/c1-6-8-5-10(13)9(12)4-7(8)2-3-11-6/h4-5,12-13H,2-3H2,1H3 |
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Synonyms | Value | Source |
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1-Methyl-6,7-dihydroxy-3,4-dihydroisoquinolines | HMDB | 3,4-dihydro-1-Methyl-6,7-isoquinolinediol | HMDB | DSAL | HMDB |
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Chemical Formula | C10H11NO2 |
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Average Molecular Weight | 177.1998 |
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Monoisotopic Molecular Weight | 177.078978601 |
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IUPAC Name | 1-methyl-3,4-dihydroisoquinoline-6,7-diol |
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Traditional Name | 1-methyl-3,4-dihydroisoquinoline-6,7-diol |
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CAS Registry Number | 4602-81-7 |
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SMILES | CC1=NCCC2=C1C=C(O)C(O)=C2 |
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InChI Identifier | InChI=1S/C10H11NO2/c1-6-8-5-10(13)9(12)4-7(8)2-3-11-6/h4-5,12-13H,2-3H2,1H3 |
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InChI Key | DWHSGRLKLUGKOU-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as dihydroisoquinolines. These are isoquinoline derivatives where exactly two carbon atoms joined by an aromatic bond are linked with a hydrogen atom each, resulting in a CC single bond. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Dihydroisoquinolines |
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Sub Class | Not Available |
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Direct Parent | Dihydroisoquinolines |
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Alternative Parents | |
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Substituents | - Dihydroisoquinoline
- 1-hydroxy-2-unsubstituted benzenoid
- Benzenoid
- Ketimine
- Azacycle
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Imine
- 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 | Solid |
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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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1,2-Dehydrosalsolinol,1TMS,isomer #1 | CC1=NCCC2=CC(O)=C(O[Si](C)(C)C)C=C12 | 1824.9 | Semi standard non polar | 33892256 | 1,2-Dehydrosalsolinol,1TMS,isomer #2 | CC1=NCCC2=CC(O[Si](C)(C)C)=C(O)C=C12 | 1851.6 | Semi standard non polar | 33892256 | 1,2-Dehydrosalsolinol,2TMS,isomer #1 | CC1=NCCC2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C12 | 1863.5 | Semi standard non polar | 33892256 | 1,2-Dehydrosalsolinol,1TBDMS,isomer #1 | CC1=NCCC2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C=C12 | 2103.6 | Semi standard non polar | 33892256 | 1,2-Dehydrosalsolinol,1TBDMS,isomer #2 | CC1=NCCC2=CC(O[Si](C)(C)C(C)(C)C)=C(O)C=C12 | 2111.1 | Semi standard non polar | 33892256 | 1,2-Dehydrosalsolinol,2TBDMS,isomer #1 | CC1=NCCC2=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C12 | 2328.3 | 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 - 1,2-Dehydrosalsolinol GC-MS (2 TMS) - 70eV, Positive | splash10-05fr-1392000000-f1e4a0be2f7e97323ee6 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,2-Dehydrosalsolinol GC-MS (Non-derivatized) - 70eV, Positive | splash10-01ot-0900000000-12d9d22ce9d1f53763a2 | 2017-11-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,2-Dehydrosalsolinol 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 - 1,2-Dehydrosalsolinol 10V, Positive-QTOF | splash10-004i-0900000000-3353063db7785c56ab4b | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2-Dehydrosalsolinol 20V, Positive-QTOF | splash10-002r-1900000000-60a5f8487936dabfac02 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2-Dehydrosalsolinol 40V, Positive-QTOF | splash10-00vr-7900000000-9a57ee165717efdad1c8 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2-Dehydrosalsolinol 10V, Negative-QTOF | splash10-004i-0900000000-f972bf5f261cc77d06c0 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2-Dehydrosalsolinol 20V, Negative-QTOF | splash10-004i-0900000000-7529c280110b6380588a | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2-Dehydrosalsolinol 40V, Negative-QTOF | splash10-07w9-1900000000-3d8656d3388a0f99e63e | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2-Dehydrosalsolinol 10V, Negative-QTOF | splash10-004i-0900000000-ef6ae59e91e658cf298a | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2-Dehydrosalsolinol 20V, Negative-QTOF | splash10-004i-0900000000-ce3e229270093bb2c74b | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2-Dehydrosalsolinol 40V, Negative-QTOF | splash10-00xr-1900000000-f91c36aaafb986741bf5 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2-Dehydrosalsolinol 10V, Positive-QTOF | splash10-004i-0900000000-287b3d60ee7ac7576fb4 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2-Dehydrosalsolinol 20V, Positive-QTOF | splash10-004i-0900000000-5def6855fd9d71e1370e | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2-Dehydrosalsolinol 40V, Positive-QTOF | splash10-0a4i-4900000000-e69f269d4d26d100a113 | 2021-09-25 | Wishart Lab | View Spectrum |
IR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-) | 2023-02-03 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+) | 2023-02-03 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+) | 2023-02-03 | FELIX lab | View Spectrum |
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