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 17:43:55 UTC |
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Update Date | 2022-03-07 02:53:01 UTC |
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HMDB ID | HMDB0031534 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | (+)-Galeon |
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Description | (+)-Galeon, also known as galeon, belongs to the class of organic compounds known as meta,para-diphenylether diarylheptanoids. These are cyclic diarylheptanoids where the two benzene rings are linked to each other by an ether group conjugated to the 3-position of one benzene ring and the 4-position of the other ring. Based on a literature review a significant number of articles have been published on (+)-Galeon. |
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Structure | COC1=CC2=CC=C1OC1=CC(CCC(=O)CCCC2)=CC=C1O InChI=1S/C20H22O4/c1-23-20-13-14-4-2-3-5-16(21)9-6-15-7-10-17(22)19(12-15)24-18(20)11-8-14/h7-8,10-13,22H,2-6,9H2,1H3 |
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Synonyms | |
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Chemical Formula | C20H22O4 |
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Average Molecular Weight | 326.3863 |
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Monoisotopic Molecular Weight | 326.151809192 |
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IUPAC Name | 4-hydroxy-18-methoxy-2-oxatricyclo[13.2.2.1³,⁷]icosa-1(17),3(20),4,6,15,18-hexaen-10-one |
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Traditional Name | 4-hydroxy-18-methoxy-2-oxatricyclo[13.2.2.1³,⁷]icosa-1(17),3(20),4,6,15,18-hexaen-10-one |
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CAS Registry Number | 191999-64-1 |
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SMILES | COC1=CC2=CC=C1OC1=CC(CCC(=O)CCCC2)=CC=C1O |
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InChI Identifier | InChI=1S/C20H22O4/c1-23-20-13-14-4-2-3-5-16(21)9-6-15-7-10-17(22)19(12-15)24-18(20)11-8-14/h7-8,10-13,22H,2-6,9H2,1H3 |
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InChI Key | QUSSPXNPULRXKG-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as meta,para-diphenylether diarylheptanoids. These are cyclic diarylheptanoids where the two benzene rings are linked to each other by an ether group conjugated to the 3-position of one benzene ring and the 4-position of the other ring. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Diarylheptanoids |
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Sub Class | Cyclic diarylheptanoids |
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Direct Parent | Meta,para-diphenylether diarylheptanoids |
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Alternative Parents | |
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Substituents | - Meta,para-diphenylether diarylheptanoid
- Oxyneolignan skeleton
- Diaryl ether
- Anisole
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Benzenoid
- Ketone
- Cyclic ketone
- Oxacycle
- Ether
- Organoheterocyclic compound
- Organooxygen compound
- Organic oxygen compound
- Hydrocarbon derivative
- Carbonyl group
- Organic oxide
- 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 | 178 - 180 °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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(+)-Galeon,1TMS,isomer #1 | COC1=CC2=CC=C1OC1=C(O[Si](C)(C)C)C=CC(=C1)CCC(=O)CCCC2 | 2937.4 | Semi standard non polar | 33892256 | (+)-Galeon,1TMS,isomer #2 | COC1=CC2=CC=C1OC1=C(O)C=CC(=C1)CCC(O[Si](C)(C)C)=CCCC2 | 2887.9 | Semi standard non polar | 33892256 | (+)-Galeon,1TMS,isomer #3 | COC1=CC2=CC=C1OC1=C(O)C=CC(=C1)CC=C(O[Si](C)(C)C)CCCC2 | 2883.4 | Semi standard non polar | 33892256 | (+)-Galeon,2TMS,isomer #1 | COC1=CC2=CC=C1OC1=C(O[Si](C)(C)C)C=CC(=C1)CCC(O[Si](C)(C)C)=CCCC2 | 2910.7 | Semi standard non polar | 33892256 | (+)-Galeon,2TMS,isomer #1 | COC1=CC2=CC=C1OC1=C(O[Si](C)(C)C)C=CC(=C1)CCC(O[Si](C)(C)C)=CCCC2 | 2718.3 | Standard non polar | 33892256 | (+)-Galeon,2TMS,isomer #2 | COC1=CC2=CC=C1OC1=C(O[Si](C)(C)C)C=CC(=C1)CC=C(O[Si](C)(C)C)CCCC2 | 2931.8 | Semi standard non polar | 33892256 | (+)-Galeon,2TMS,isomer #2 | COC1=CC2=CC=C1OC1=C(O[Si](C)(C)C)C=CC(=C1)CC=C(O[Si](C)(C)C)CCCC2 | 2715.2 | Standard non polar | 33892256 | (+)-Galeon,1TBDMS,isomer #1 | COC1=CC2=CC=C1OC1=C(O[Si](C)(C)C(C)(C)C)C=CC(=C1)CCC(=O)CCCC2 | 3154.0 | Semi standard non polar | 33892256 | (+)-Galeon,1TBDMS,isomer #2 | COC1=CC2=CC=C1OC1=C(O)C=CC(=C1)CCC(O[Si](C)(C)C(C)(C)C)=CCCC2 | 3107.0 | Semi standard non polar | 33892256 | (+)-Galeon,1TBDMS,isomer #3 | COC1=CC2=CC=C1OC1=C(O)C=CC(=C1)CC=C(O[Si](C)(C)C(C)(C)C)CCCC2 | 3121.2 | Semi standard non polar | 33892256 | (+)-Galeon,2TBDMS,isomer #1 | COC1=CC2=CC=C1OC1=C(O[Si](C)(C)C(C)(C)C)C=CC(=C1)CCC(O[Si](C)(C)C(C)(C)C)=CCCC2 | 3350.9 | Semi standard non polar | 33892256 | (+)-Galeon,2TBDMS,isomer #1 | COC1=CC2=CC=C1OC1=C(O[Si](C)(C)C(C)(C)C)C=CC(=C1)CCC(O[Si](C)(C)C(C)(C)C)=CCCC2 | 3098.2 | Standard non polar | 33892256 | (+)-Galeon,2TBDMS,isomer #2 | COC1=CC2=CC=C1OC1=C(O[Si](C)(C)C(C)(C)C)C=CC(=C1)CC=C(O[Si](C)(C)C(C)(C)C)CCCC2 | 3381.2 | Semi standard non polar | 33892256 | (+)-Galeon,2TBDMS,isomer #2 | COC1=CC2=CC=C1OC1=C(O[Si](C)(C)C(C)(C)C)C=CC(=C1)CC=C(O[Si](C)(C)C(C)(C)C)CCCC2 | 3080.5 | 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 - (+)-Galeon GC-MS (Non-derivatized) - 70eV, Positive | splash10-002b-0096000000-adec5086c229b4118c10 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (+)-Galeon GC-MS (1 TMS) - 70eV, Positive | splash10-008a-3039000000-56238ad213bbdc49b2f5 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (+)-Galeon 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 - (+)-Galeon 10V, Positive-QTOF | splash10-004i-0009000000-22562d9b33c1b5ee013b | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (+)-Galeon 20V, Positive-QTOF | splash10-004i-0019000000-9961b7891c3e00985773 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (+)-Galeon 40V, Positive-QTOF | splash10-0a6u-0094000000-9b3e7c919a6f02b440be | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (+)-Galeon 10V, Negative-QTOF | splash10-004i-0009000000-659f2d6bb10c91dbc25a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (+)-Galeon 20V, Negative-QTOF | splash10-004i-0009000000-4936bc3da2815eff2fbe | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (+)-Galeon 40V, Negative-QTOF | splash10-0a4l-2096000000-d6b77a3595f3bf03e1b1 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (+)-Galeon 10V, Positive-QTOF | splash10-004i-0009000000-d133ab50982257e6dd6b | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (+)-Galeon 20V, Positive-QTOF | splash10-0a6r-0009000000-88b108bce63b66e6aba5 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (+)-Galeon 40V, Positive-QTOF | splash10-0059-0090000000-545cc8edd9030b74befd | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (+)-Galeon 10V, Negative-QTOF | splash10-004i-0009000000-976dd6ecdf84064dc4ff | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (+)-Galeon 20V, Negative-QTOF | splash10-056r-0029000000-e641917637d2faaf1eb8 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (+)-Galeon 40V, Negative-QTOF | splash10-0a4i-0090000000-1eb05daf300d5f36d472 | 2021-09-23 | Wishart Lab | View Spectrum |
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