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 18:46:36 UTC |
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Update Date | 2022-03-07 02:53:57 UTC |
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HMDB ID | HMDB0034001 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 3-Hydroxy-4,9-dimethoxypterocarpan |
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Description | Panaxydol belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. Thus, panaxydol is considered to be a fatty alcohol lipid molecule. Panaxydol is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. |
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Structure | COC1=CC2=C(C=C1)C1COC3=C(C=CC(O)=C3OC)C1O2 InChI=1S/C17H16O5/c1-19-9-3-4-10-12-8-21-16-11(15(12)22-14(10)7-9)5-6-13(18)17(16)20-2/h3-7,12,15,18H,8H2,1-2H3 |
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Synonyms | Value | Source |
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(-)-Panaxydol | HMDB | 8-(3-Heptyloxiranyl)-1-octene-4,6-diyn-3-ol | HMDB | 8-(3-Heptyloxiranyl)-1-octene-4,6-diyn-3-ol, 9ci | HMDB | 9,10-Epoxy-1-heptadecene-4,6-diyn-3-ol | HMDB | 4-Methoxymedicarpin | HMDB |
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Chemical Formula | C17H16O5 |
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Average Molecular Weight | 300.3059 |
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Monoisotopic Molecular Weight | 300.099773622 |
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IUPAC Name | 6,14-dimethoxy-8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-2(7),3,5,11(16),12,14-hexaen-5-ol |
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Traditional Name | 6,14-dimethoxy-8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-2(7),3,5,11(16),12,14-hexaen-5-ol |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC2=C(C=C1)C1COC3=C(C=CC(O)=C3OC)C1O2 |
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InChI Identifier | InChI=1S/C17H16O5/c1-19-9-3-4-10-12-8-21-16-11(15(12)22-14(10)7-9)5-6-13(18)17(16)20-2/h3-7,12,15,18H,8H2,1-2H3 |
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InChI Key | IPDALSAPRYQWGQ-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Fatty Acyls |
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Sub Class | Fatty alcohols |
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Direct Parent | Fatty alcohols |
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Alternative Parents | |
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Substituents | - Fatty alcohol
- Secondary alcohol
- Oxacycle
- Organoheterocyclic compound
- Ether
- Oxirane
- Dialkyl ether
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Alcohol
- Aliphatic heteromonocyclic compound
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Molecular Framework | Aliphatic heteromonocyclic compounds |
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External Descriptors | |
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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 | |
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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 | 158 - 160 °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 IndicesUnderivatizedDerivatized |
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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 - 3-Hydroxy-4,9-dimethoxypterocarpan GC-MS (Non-derivatized) - 70eV, Positive | splash10-00dr-0790000000-27346d1e85e0819b550f | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-Hydroxy-4,9-dimethoxypterocarpan GC-MS (1 TMS) - 70eV, Positive | splash10-0ab9-1239000000-4a90100aff37975e9622 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-Hydroxy-4,9-dimethoxypterocarpan 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 - 3-Hydroxy-4,9-dimethoxypterocarpan 10V, Positive-QTOF | splash10-0udi-0019000000-79332597f0703d155329 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hydroxy-4,9-dimethoxypterocarpan 20V, Positive-QTOF | splash10-0udi-0149000000-9a4c08d7133ca1bc169e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hydroxy-4,9-dimethoxypterocarpan 40V, Positive-QTOF | splash10-0pb9-6980000000-56f56d361d6f297aa915 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hydroxy-4,9-dimethoxypterocarpan 10V, Negative-QTOF | splash10-0002-0090000000-3324977917d7d0400788 | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hydroxy-4,9-dimethoxypterocarpan 20V, Negative-QTOF | splash10-0002-0090000000-30b952591555af6ce198 | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hydroxy-4,9-dimethoxypterocarpan 40V, Negative-QTOF | splash10-0zfr-1290000000-27119fc14d8c83a5ff41 | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hydroxy-4,9-dimethoxypterocarpan 10V, Negative-QTOF | splash10-0002-0090000000-c8e04b941de97dd002f4 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hydroxy-4,9-dimethoxypterocarpan 20V, Negative-QTOF | splash10-0002-0090000000-680de81a2c4e5602450a | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hydroxy-4,9-dimethoxypterocarpan 40V, Negative-QTOF | splash10-0ufr-0290000000-ada9df73089431de4510 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hydroxy-4,9-dimethoxypterocarpan 10V, Positive-QTOF | splash10-0udi-0009000000-7fd5921050e52686aed7 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hydroxy-4,9-dimethoxypterocarpan 20V, Positive-QTOF | splash10-0udi-0309000000-511d760658fa9ec6c966 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hydroxy-4,9-dimethoxypterocarpan 40V, Positive-QTOF | splash10-03mi-0940000000-25d2a406045e48ee6a01 | 2021-09-22 | Wishart Lab | View Spectrum |
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