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 20:04:41 UTC |
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Update Date | 2022-03-07 02:54:22 UTC |
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HMDB ID | HMDB0035134 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Armillaridin |
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Description | Armillaridin 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 Armillaridin. |
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Structure | COC1=C(Cl)C(C)=C(C(=O)OC2CC3(C)C4CC(C)(C)CC4C=C(C=O)C23O)C(O)=C1 InChI=1S/C24H29ClO6/c1-12-19(16(27)7-17(30-5)20(12)25)21(28)31-18-10-23(4)15-9-22(2,3)8-13(15)6-14(11-26)24(18,23)29/h6-7,11,13,15,18,27,29H,8-10H2,1-5H3 |
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Synonyms | Value | Source |
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3-Formyl-2a-hydroxy-6,6,7b-trimethyl-1H,2H,2ah,4ah,5H,6H,7H,7ah,7BH-cyclobuta[e]inden-2-yl 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoic acid | HMDB | Armillaridin | MeSH |
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Chemical Formula | C24H29ClO6 |
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Average Molecular Weight | 448.936 |
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Monoisotopic Molecular Weight | 448.165266367 |
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IUPAC Name | 3-formyl-2a-hydroxy-6,6,7b-trimethyl-1H,2H,2aH,4aH,5H,6H,7H,7aH,7bH-cyclobuta[e]inden-2-yl 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoate |
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Traditional Name | 3-formyl-2a-hydroxy-6,6,7b-trimethyl-1H,2H,4aH,5H,7H,7aH-cyclobuta[e]inden-2-yl 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoate |
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CAS Registry Number | 96684-80-9 |
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SMILES | COC1=C(Cl)C(C)=C(C(=O)OC2CC3(C)C4CC(C)(C)CC4C=C(C=O)C23O)C(O)=C1 |
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InChI Identifier | InChI=1S/C24H29ClO6/c1-12-19(16(27)7-17(30-5)20(12)25)21(28)31-18-10-23(4)15-9-22(2,3)8-13(15)6-14(11-26)24(18,23)29/h6-7,11,13,15,18,27,29H,8-10H2,1-5H3 |
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InChI Key | QETHRCCHQRWBIJ-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
- O-hydroxybenzoic acid ester
- P-methoxybenzoic acid or derivatives
- Methoxyphenol
- Benzoate ester
- Salicylic acid or derivatives
- 3-halobenzoic acid or derivatives
- Halobenzoic acid or derivatives
- Benzoic acid or derivatives
- Benzoyl
- 4-halophenol
- Phenoxy compound
- M-cresol
- Anisole
- 4-chlorophenol
- Phenol ether
- Methoxybenzene
- Chlorobenzene
- Halobenzene
- Alkyl aryl ether
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Toluene
- Aryl halide
- Monocyclic benzene moiety
- Aryl chloride
- Benzenoid
- Tertiary alcohol
- Vinylogous acid
- Cyclobutanol
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Ether
- Carboxylic acid derivative
- Alcohol
- Organohalogen compound
- Organochloride
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Aldehyde
- Carbonyl group
- 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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Not Available | 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 | 132 - 134 °C | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | 0.47 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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Armillaridin,1TMS,isomer #1 | COC1=CC(O)=C(C(=O)OC2CC3(C)C4CC(C)(C)CC4C=C(C=O)C23O[Si](C)(C)C)C(C)=C1Cl | 3421.2 | Semi standard non polar | 33892256 | Armillaridin,1TMS,isomer #2 | COC1=CC(O[Si](C)(C)C)=C(C(=O)OC2CC3(C)C4CC(C)(C)CC4C=C(C=O)C23O)C(C)=C1Cl | 3459.5 | Semi standard non polar | 33892256 | Armillaridin,2TMS,isomer #1 | COC1=CC(O[Si](C)(C)C)=C(C(=O)OC2CC3(C)C4CC(C)(C)CC4C=C(C=O)C23O[Si](C)(C)C)C(C)=C1Cl | 3411.4 | Semi standard non polar | 33892256 | Armillaridin,1TBDMS,isomer #1 | COC1=CC(O)=C(C(=O)OC2CC3(C)C4CC(C)(C)CC4C=C(C=O)C23O[Si](C)(C)C(C)(C)C)C(C)=C1Cl | 3657.1 | Semi standard non polar | 33892256 | Armillaridin,1TBDMS,isomer #2 | COC1=CC(O[Si](C)(C)C(C)(C)C)=C(C(=O)OC2CC3(C)C4CC(C)(C)CC4C=C(C=O)C23O)C(C)=C1Cl | 3681.0 | Semi standard non polar | 33892256 | Armillaridin,2TBDMS,isomer #1 | COC1=CC(O[Si](C)(C)C(C)(C)C)=C(C(=O)OC2CC3(C)C4CC(C)(C)CC4C=C(C=O)C23O[Si](C)(C)C(C)(C)C)C(C)=C1Cl | 3859.7 | 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 - Armillaridin GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a4j-2690000000-d1e2a782cae06dcb0016 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Armillaridin GC-MS (2 TMS) - 70eV, Positive | splash10-004i-2090010000-20879ec1fdf21785cd7d | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Armillaridin GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Armillaridin 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 - Armillaridin 10V, Positive-QTOF | splash10-0002-0340900000-3f3ccad340e6a74edd38 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Armillaridin 20V, Positive-QTOF | splash10-000t-1980400000-3a88f59cdddfd3cb666b | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Armillaridin 40V, Positive-QTOF | splash10-00kb-2920000000-bdab1fb165eaf2b8a220 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Armillaridin 10V, Negative-QTOF | splash10-0002-0230900000-72fd4909e00e753b4a0a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Armillaridin 20V, Negative-QTOF | splash10-006t-0890800000-a9fab9919d5faa334943 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Armillaridin 40V, Negative-QTOF | splash10-00di-1940000000-f7446247539fd3204dbe | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Armillaridin 10V, Negative-QTOF | splash10-0002-0110900000-5414efd65222af117874 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Armillaridin 20V, Negative-QTOF | splash10-00xs-1890600000-85b50da1aad079e7c91a | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Armillaridin 40V, Negative-QTOF | splash10-059t-8920300000-1fbcfdfc74264fa692f0 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Armillaridin 10V, Positive-QTOF | splash10-0002-0270900000-6bd11b01d197d22444ea | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Armillaridin 20V, Positive-QTOF | splash10-0002-1942100000-b8139a5a5531057d9ce3 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Armillaridin 40V, Positive-QTOF | splash10-0002-8983000000-e6a86b002cef7e8982ac | 2021-09-24 | Wishart Lab | View Spectrum |
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