Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 17:39:22 UTC |
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Update Date | 2022-03-07 02:52:43 UTC |
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HMDB ID | HMDB0030844 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 6,7-Dimethoxy-7-epirosmanol |
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Description | 6,7-Dimethoxy-7-epirosmanol belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. Based on a literature review a significant number of articles have been published on 6,7-Dimethoxy-7-epirosmanol. |
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Structure | COC1C2=C(C(O)=C(O)C(=C2)C(C)C)C23CCCC(C)(C)C2C1(OC)OC3=O InChI=1S/C22H30O6/c1-11(2)12-10-13-14(16(24)15(12)23)21-9-7-8-20(3,4)18(21)22(27-6,17(13)26-5)28-19(21)25/h10-11,17-18,23-24H,7-9H2,1-6H3 |
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Synonyms | Not Available |
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Chemical Formula | C22H30O6 |
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Average Molecular Weight | 390.47 |
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Monoisotopic Molecular Weight | 390.204238692 |
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IUPAC Name | 3,4-dihydroxy-8,9-dimethoxy-11,11-dimethyl-5-(propan-2-yl)-16-oxatetracyclo[7.5.2.0¹,¹⁰.0²,⁷]hexadeca-2(7),3,5-trien-15-one |
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Traditional Name | 3,4-dihydroxy-5-isopropyl-8,9-dimethoxy-11,11-dimethyl-16-oxatetracyclo[7.5.2.0¹,¹⁰.0²,⁷]hexadeca-2(7),3,5-trien-15-one |
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CAS Registry Number | 194425-48-4 |
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SMILES | COC1C2=C(C(O)=C(O)C(=C2)C(C)C)C23CCCC(C)(C)C2C1(OC)OC3=O |
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InChI Identifier | InChI=1S/C22H30O6/c1-11(2)12-10-13-14(16(24)15(12)23)21-9-7-8-20(3,4)18(21)22(27-6,17(13)26-5)28-19(21)25/h10-11,17-18,23-24H,7-9H2,1-6H3 |
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InChI Key | MCHRWEBHSKWYBW-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Prenol lipids |
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Sub Class | Terpene lactones |
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Direct Parent | Diterpene lactones |
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Alternative Parents | |
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Substituents | - Diterpene lactone
- Diterpenoid
- Phenanthrene
- Benzoxepine
- Tetralin
- 1-hydroxy-4-unsubstituted benzenoid
- Ketal
- Gamma butyrolactone
- Benzenoid
- Tetrahydrofuran
- Carboxylic acid ester
- Lactone
- Acetal
- Carboxylic acid derivative
- Dialkyl ether
- Oxacycle
- Ether
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Hydrocarbon derivative
- Carbonyl group
- Organic oxide
- Organooxygen compound
- Organic oxygen 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 | |
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Role | |
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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 | 183 - 188 °C | 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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6,7-Dimethoxy-7-epirosmanol,1TMS,isomer #1 | COC1C2=CC(C(C)C)=C(O)C(O[Si](C)(C)C)=C2C23CCCC(C)(C)C2C1(OC)OC3=O | 2778.9 | Semi standard non polar | 33892256 | 6,7-Dimethoxy-7-epirosmanol,1TMS,isomer #2 | COC1C2=CC(C(C)C)=C(O[Si](C)(C)C)C(O)=C2C23CCCC(C)(C)C2C1(OC)OC3=O | 2762.6 | Semi standard non polar | 33892256 | 6,7-Dimethoxy-7-epirosmanol,2TMS,isomer #1 | COC1C2=CC(C(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2C23CCCC(C)(C)C2C1(OC)OC3=O | 2780.8 | Semi standard non polar | 33892256 | 6,7-Dimethoxy-7-epirosmanol,1TBDMS,isomer #1 | COC1C2=CC(C(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2C23CCCC(C)(C)C2C1(OC)OC3=O | 3018.8 | Semi standard non polar | 33892256 | 6,7-Dimethoxy-7-epirosmanol,1TBDMS,isomer #2 | COC1C2=CC(C(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2C23CCCC(C)(C)C2C1(OC)OC3=O | 3009.5 | Semi standard non polar | 33892256 | 6,7-Dimethoxy-7-epirosmanol,2TBDMS,isomer #1 | COC1C2=CC(C(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2C23CCCC(C)(C)C2C1(OC)OC3=O | 3217.6 | 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 - 6,7-Dimethoxy-7-epirosmanol GC-MS (Non-derivatized) - 70eV, Positive | splash10-067j-1009000000-68958417fef768c06317 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 6,7-Dimethoxy-7-epirosmanol GC-MS (2 TMS) - 70eV, Positive | splash10-004i-1000930000-0fc12c02ca76016e127a | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 6,7-Dimethoxy-7-epirosmanol 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 - 6,7-Dimethoxy-7-epirosmanol 10V, Positive-QTOF | splash10-0006-0009000000-fb9910e201b77afd2840 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6,7-Dimethoxy-7-epirosmanol 20V, Positive-QTOF | splash10-0007-2109000000-e785ec2fd3b2f49719de | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6,7-Dimethoxy-7-epirosmanol 40V, Positive-QTOF | splash10-0aov-8209000000-f1596636224da12debdb | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6,7-Dimethoxy-7-epirosmanol 10V, Negative-QTOF | splash10-000i-0009000000-eb1b31fcd35c433337df | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6,7-Dimethoxy-7-epirosmanol 20V, Negative-QTOF | splash10-000i-0009000000-a4134f7fea1f7e580f7f | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6,7-Dimethoxy-7-epirosmanol 40V, Negative-QTOF | splash10-0f96-0903000000-b37063b9a263659e5507 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6,7-Dimethoxy-7-epirosmanol 10V, Negative-QTOF | splash10-000i-0009000000-bd4d99cc373d47a11992 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6,7-Dimethoxy-7-epirosmanol 20V, Negative-QTOF | splash10-000j-0009000000-1f7126a08ca5e54c3992 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6,7-Dimethoxy-7-epirosmanol 40V, Negative-QTOF | splash10-000j-0219000000-a6d5cc8e2b2c18fe9b7d | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6,7-Dimethoxy-7-epirosmanol 10V, Positive-QTOF | splash10-0006-0009000000-fffa3f9276397c4125da | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6,7-Dimethoxy-7-epirosmanol 20V, Positive-QTOF | splash10-0006-0109000000-f9f13c56577bfb0ce65b | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6,7-Dimethoxy-7-epirosmanol 40V, Positive-QTOF | splash10-0002-1209000000-bb83134925af2072270e | 2021-09-23 | Wishart Lab | View Spectrum |
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