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 02:20:26 UTC |
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Update Date | 2022-03-07 02:56:43 UTC |
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HMDB ID | HMDB0040758 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 3b,8b-Dihydroxy-6b-angeloyloxy-7(11)-eremophilen-12,8-olide |
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Description | 3b,8b-Dihydroxy-6b-angeloyloxy-7(11)-eremophilen-12,8-olide belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. Based on a literature review a small amount of articles have been published on 3b,8b-Dihydroxy-6b-angeloyloxy-7(11)-eremophilen-12,8-olide. |
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Structure | C\C=C(\C)C(=O)OC1C2=C(C)C(=O)OC2(O)CC2CCC(O)C(C)C12C InChI=1S/C20H28O6/c1-6-10(2)17(22)25-16-15-11(3)18(23)26-20(15,24)9-13-7-8-14(21)12(4)19(13,16)5/h6,12-14,16,21,24H,7-9H2,1-5H3/b10-6- |
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Synonyms | Value | Source |
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6,9a-Dihydroxy-3,4a,5-trimethyl-2-oxo-2H,4H,4ah,5H,6H,7H,8H,8ah,9H,9ah-naphtho[2,3-b]furan-4-yl (2Z)-2-methylbut-2-enoic acid | HMDB |
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Chemical Formula | C20H28O6 |
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Average Molecular Weight | 364.4327 |
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Monoisotopic Molecular Weight | 364.188588628 |
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IUPAC Name | 6,9a-dihydroxy-3,4a,5-trimethyl-2-oxo-2H,4H,4aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-4-yl (2Z)-2-methylbut-2-enoate |
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Traditional Name | 6,9a-dihydroxy-3,4a,5-trimethyl-2-oxo-4H,5H,6H,7H,8H,8aH,9H-naphtho[2,3-b]furan-4-yl (2Z)-2-methylbut-2-enoate |
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CAS Registry Number | 162613-67-4 |
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SMILES | C\C=C(\C)C(=O)OC1C2=C(C)C(=O)OC2(O)CC2CCC(O)C(C)C12C |
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InChI Identifier | InChI=1S/C20H28O6/c1-6-10(2)17(22)25-16-15-11(3)18(23)26-20(15,24)9-13-7-8-14(21)12(4)19(13,16)5/h6,12-14,16,21,24H,7-9H2,1-5H3/b10-6- |
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InChI Key | YOQIGAVHLYFIAF-POHAHGRESA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. |
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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 | Terpene lactones |
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Alternative Parents | |
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Substituents | - Terpene lactone
- Eremophilanolide or secoeremophilanolide
- Sesquiterpenoid
- Naphthofuran
- Fatty acid ester
- 2-furanone
- Dicarboxylic acid or derivatives
- Fatty acyl
- Cyclic alcohol
- Dihydrofuran
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Lactone
- Hemiacetal
- Carboxylic acid ester
- Secondary alcohol
- Organoheterocyclic compound
- Oxacycle
- Carboxylic acid derivative
- Hydrocarbon derivative
- Organic oxide
- Alcohol
- Organooxygen compound
- Organic oxygen compound
- Carbonyl group
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic 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 | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | 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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3b,8b-Dihydroxy-6b-angeloyloxy-7(11)-eremophilen-12,8-olide,1TMS,isomer #1 | C/C=C(/C)C(=O)OC1C2=C(C)C(=O)OC2(O[Si](C)(C)C)CC2CCC(O)C(C)C21C | 2818.8 | Semi standard non polar | 33892256 | 3b,8b-Dihydroxy-6b-angeloyloxy-7(11)-eremophilen-12,8-olide,1TMS,isomer #2 | C/C=C(/C)C(=O)OC1C2=C(C)C(=O)OC2(O)CC2CCC(O[Si](C)(C)C)C(C)C21C | 2760.1 | Semi standard non polar | 33892256 | 3b,8b-Dihydroxy-6b-angeloyloxy-7(11)-eremophilen-12,8-olide,2TMS,isomer #1 | C/C=C(/C)C(=O)OC1C2=C(C)C(=O)OC2(O[Si](C)(C)C)CC2CCC(O[Si](C)(C)C)C(C)C21C | 2834.3 | Semi standard non polar | 33892256 | 3b,8b-Dihydroxy-6b-angeloyloxy-7(11)-eremophilen-12,8-olide,1TBDMS,isomer #1 | C/C=C(/C)C(=O)OC1C2=C(C)C(=O)OC2(O[Si](C)(C)C(C)(C)C)CC2CCC(O)C(C)C21C | 3047.6 | Semi standard non polar | 33892256 | 3b,8b-Dihydroxy-6b-angeloyloxy-7(11)-eremophilen-12,8-olide,1TBDMS,isomer #2 | C/C=C(/C)C(=O)OC1C2=C(C)C(=O)OC2(O)CC2CCC(O[Si](C)(C)C(C)(C)C)C(C)C21C | 2998.2 | Semi standard non polar | 33892256 | 3b,8b-Dihydroxy-6b-angeloyloxy-7(11)-eremophilen-12,8-olide,2TBDMS,isomer #1 | C/C=C(/C)C(=O)OC1C2=C(C)C(=O)OC2(O[Si](C)(C)C(C)(C)C)CC2CCC(O[Si](C)(C)C(C)(C)C)C(C)C21C | 3284.1 | 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 - 3b,8b-Dihydroxy-6b-angeloyloxy-7(11)-eremophilen-12,8-olide GC-MS (Non-derivatized) - 70eV, Positive | splash10-05gs-7329000000-725444967a3bd1cdfa0a | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3b,8b-Dihydroxy-6b-angeloyloxy-7(11)-eremophilen-12,8-olide GC-MS (2 TMS) - 70eV, Positive | splash10-06z9-9111600000-cc679d245045c3041dee | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3b,8b-Dihydroxy-6b-angeloyloxy-7(11)-eremophilen-12,8-olide 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 - 3b,8b-Dihydroxy-6b-angeloyloxy-7(11)-eremophilen-12,8-olide 10V, Positive-QTOF | splash10-00kb-2059000000-7f02cd2d476b8e087e8c | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3b,8b-Dihydroxy-6b-angeloyloxy-7(11)-eremophilen-12,8-olide 20V, Positive-QTOF | splash10-05qa-9133000000-e248fd36f038fa38da77 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3b,8b-Dihydroxy-6b-angeloyloxy-7(11)-eremophilen-12,8-olide 40V, Positive-QTOF | splash10-0kai-9400000000-6f29d1d9f0c5808ce933 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3b,8b-Dihydroxy-6b-angeloyloxy-7(11)-eremophilen-12,8-olide 10V, Negative-QTOF | splash10-03di-1019000000-1b3796c2b3989f9dce86 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3b,8b-Dihydroxy-6b-angeloyloxy-7(11)-eremophilen-12,8-olide 20V, Negative-QTOF | splash10-0292-5049000000-78fd04744b93348f1c63 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3b,8b-Dihydroxy-6b-angeloyloxy-7(11)-eremophilen-12,8-olide 40V, Negative-QTOF | splash10-0a7s-6091000000-3ea0fd5949e48429f2ea | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3b,8b-Dihydroxy-6b-angeloyloxy-7(11)-eremophilen-12,8-olide 10V, Negative-QTOF | splash10-0002-9003000000-1ac0dc8a6d27fa168827 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3b,8b-Dihydroxy-6b-angeloyloxy-7(11)-eremophilen-12,8-olide 20V, Negative-QTOF | splash10-0002-9000000000-430cd28307b8cc5b7d14 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3b,8b-Dihydroxy-6b-angeloyloxy-7(11)-eremophilen-12,8-olide 40V, Negative-QTOF | splash10-0pb9-9000000000-7d3354b97a322dbfb771 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3b,8b-Dihydroxy-6b-angeloyloxy-7(11)-eremophilen-12,8-olide 10V, Positive-QTOF | splash10-014j-0019000000-a4cb1f8a60008c2a59d6 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3b,8b-Dihydroxy-6b-angeloyloxy-7(11)-eremophilen-12,8-olide 20V, Positive-QTOF | splash10-00kb-0092000000-4a3f0afd040b49dedb5a | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3b,8b-Dihydroxy-6b-angeloyloxy-7(11)-eremophilen-12,8-olide 40V, Positive-QTOF | splash10-0a4i-9480000000-f98bb2c353fdb7dbb47a | 2021-09-25 | Wishart Lab | View Spectrum |
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