Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-12 00:04:56 UTC |
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Update Date | 2022-03-07 02:55:53 UTC |
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HMDB ID | HMDB0038742 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Armillasin |
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Description | Armillasin belongs to the class of organic compounds known as melleolides and analogues. Melleolides and analogues are compounds with a structure characterized by the presence of a 2-hydroxy-4-methoxy-6-methylbenzoic acid derivative linked to a 3,6,6,7b-tetramethyl-cyclobuta[e]indene moiety. Based on a literature review a small amount of articles have been published on Armillasin. |
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Structure | CC1=CC(O)=CC(O)=C1C(=O)OC1CC2(C)C3CC(C)(C)CC3C=CC12O InChI=1S/C22H28O5/c1-12-7-14(23)8-16(24)18(12)19(25)27-17-11-21(4)15-10-20(2,3)9-13(15)5-6-22(17,21)26/h5-8,13,15,17,23-24,26H,9-11H2,1-4H3 |
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Synonyms | Value | Source |
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2a-Hydroxy-6,6,7b-trimethyl-1H,2H,2ah,4ah,5H,6H,7H,7ah,7BH-cyclobuta[e]inden-2-yl 2,4-dihydroxy-6-methylbenzoic acid | HMDB |
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Chemical Formula | C22H28O5 |
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Average Molecular Weight | 372.4547 |
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Monoisotopic Molecular Weight | 372.193674006 |
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IUPAC Name | 2a-hydroxy-6,6,7b-trimethyl-1H,2H,2aH,4aH,5H,6H,7H,7aH,7bH-cyclobuta[e]inden-2-yl 2,4-dihydroxy-6-methylbenzoate |
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Traditional Name | 2a-hydroxy-6,6,7b-trimethyl-1H,2H,4aH,5H,7H,7aH-cyclobuta[e]inden-2-yl 2,4-dihydroxy-6-methylbenzoate |
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CAS Registry Number | 139051-16-4 |
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SMILES | CC1=CC(O)=CC(O)=C1C(=O)OC1CC2(C)C3CC(C)(C)CC3C=CC12O |
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InChI Identifier | InChI=1S/C22H28O5/c1-12-7-14(23)8-16(24)18(12)19(25)27-17-11-21(4)15-10-20(2,3)9-13(15)5-6-22(17,21)26/h5-8,13,15,17,23-24,26H,9-11H2,1-4H3 |
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InChI Key | AFPPVJHFFGBKOB-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as melleolides and analogues. Melleolides and analogues are compounds with a structure characterized by the presence of a 2-hydroxy-4-methoxy-6-methylbenzoic acid derivative linked to a 3,6,6,7b-tetramethyl-cyclobuta[e]indene 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 | Sesquiterpenoids |
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Direct Parent | Melleolides and analogues |
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Alternative Parents | |
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Substituents | - Melleolide-skeleton
- P-hydroxybenzoic acid alkyl ester
- P-hydroxybenzoic acid ester
- O-hydroxybenzoic acid ester
- Dihydroxybenzoic acid
- Benzoate ester
- Salicylic acid or derivatives
- Benzoic acid or derivatives
- M-cresol
- Benzoyl
- Resorcinol
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Toluene
- Phenol
- Monocyclic benzene moiety
- Benzenoid
- Vinylogous acid
- Tertiary alcohol
- Carboxylic acid ester
- Cyclobutanol
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Alcohol
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Aromatic homopolycyclic compound
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Molecular Framework | Aromatic homopolycyclic 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 | 179 - 181 °C | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | 2.38 mg/L @ 25 °C (est) | The Good Scents Company Information System | 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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Armillasin,1TMS,isomer #1 | CC1=CC(O[Si](C)(C)C)=CC(O)=C1C(=O)OC1CC2(C)C3CC(C)(C)CC3C=CC12O | 3007.5 | Semi standard non polar | 33892256 | Armillasin,1TMS,isomer #2 | CC1=CC(O)=CC(O[Si](C)(C)C)=C1C(=O)OC1CC2(C)C3CC(C)(C)CC3C=CC12O | 2974.4 | Semi standard non polar | 33892256 | Armillasin,1TMS,isomer #3 | CC1=CC(O)=CC(O)=C1C(=O)OC1CC2(C)C3CC(C)(C)CC3C=CC12O[Si](C)(C)C | 2999.7 | Semi standard non polar | 33892256 | Armillasin,2TMS,isomer #1 | CC1=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1C(=O)OC1CC2(C)C3CC(C)(C)CC3C=CC12O | 3012.9 | Semi standard non polar | 33892256 | Armillasin,2TMS,isomer #2 | CC1=CC(O[Si](C)(C)C)=CC(O)=C1C(=O)OC1CC2(C)C3CC(C)(C)CC3C=CC12O[Si](C)(C)C | 3004.0 | Semi standard non polar | 33892256 | Armillasin,2TMS,isomer #3 | CC1=CC(O)=CC(O[Si](C)(C)C)=C1C(=O)OC1CC2(C)C3CC(C)(C)CC3C=CC12O[Si](C)(C)C | 3004.4 | Semi standard non polar | 33892256 | Armillasin,3TMS,isomer #1 | CC1=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1C(=O)OC1CC2(C)C3CC(C)(C)CC3C=CC12O[Si](C)(C)C | 3023.8 | Semi standard non polar | 33892256 | Armillasin,1TBDMS,isomer #1 | CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C1C(=O)OC1CC2(C)C3CC(C)(C)CC3C=CC12O | 3240.8 | Semi standard non polar | 33892256 | Armillasin,1TBDMS,isomer #2 | CC1=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)OC1CC2(C)C3CC(C)(C)CC3C=CC12O | 3185.2 | Semi standard non polar | 33892256 | Armillasin,1TBDMS,isomer #3 | CC1=CC(O)=CC(O)=C1C(=O)OC1CC2(C)C3CC(C)(C)CC3C=CC12O[Si](C)(C)C(C)(C)C | 3230.6 | Semi standard non polar | 33892256 | Armillasin,2TBDMS,isomer #1 | CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)OC1CC2(C)C3CC(C)(C)CC3C=CC12O | 3442.5 | Semi standard non polar | 33892256 | Armillasin,2TBDMS,isomer #2 | CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C1C(=O)OC1CC2(C)C3CC(C)(C)CC3C=CC12O[Si](C)(C)C(C)(C)C | 3456.3 | Semi standard non polar | 33892256 | Armillasin,2TBDMS,isomer #3 | CC1=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)OC1CC2(C)C3CC(C)(C)CC3C=CC12O[Si](C)(C)C(C)(C)C | 3423.0 | Semi standard non polar | 33892256 | Armillasin,3TBDMS,isomer #1 | CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)OC1CC2(C)C3CC(C)(C)CC3C=CC12O[Si](C)(C)C(C)(C)C | 3618.8 | 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 - Armillasin GC-MS (Non-derivatized) - 70eV, Positive | splash10-004i-1900000000-1b14c75c172157b0b929 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Armillasin GC-MS (3 TMS) - 70eV, Positive | splash10-0002-1090010000-72d805139281745cfdec | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Armillasin 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 - Armillasin 10V, Positive-QTOF | splash10-00di-0439000000-eef51c1def02a0c2d331 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Armillasin 20V, Positive-QTOF | splash10-0zfr-0922000000-a1c7c18fd1ba7124ecb0 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Armillasin 40V, Positive-QTOF | splash10-0zfr-4900000000-ba4b72f28f775e68c8e2 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Armillasin 10V, Negative-QTOF | splash10-00di-0419000000-b41ab66703d52409e000 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Armillasin 20V, Negative-QTOF | splash10-00di-0924000000-1741464462e8f1399f66 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Armillasin 40V, Negative-QTOF | splash10-00di-1910000000-4fe4c5952722660951c7 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Armillasin 10V, Positive-QTOF | splash10-05fr-0559000000-952dc88bd9e9e4e64bae | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Armillasin 20V, Positive-QTOF | splash10-0ue9-1903000000-dcac5128cbf376468174 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Armillasin 40V, Positive-QTOF | splash10-0kai-4900000000-38b0a755feaf20efa389 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Armillasin 10V, Negative-QTOF | splash10-00di-0109000000-ce68e1efbeac23eefc7e | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Armillasin 20V, Negative-QTOF | splash10-00di-1931000000-c878a6401c215b488a18 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Armillasin 40V, Negative-QTOF | splash10-00xu-9810000000-4dc021886f8636589ef2 | 2021-09-25 | Wishart Lab | View Spectrum |
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