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 22:12:58 UTC |
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Update Date | 2022-03-07 02:55:08 UTC |
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HMDB ID | HMDB0036974 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Muricin E |
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Description | Muricin E belongs to the class of organic compounds known as annonaceous acetogenins. These are waxy derivatives of fatty acids (usually C32 or C34), containing a terminal carboxylic acid combined with a 2-propanol unit at the C-2 position to form a methyl- substituted alpha,beta-unsaturated-gamma-lactone. One of their interesting structural features is a single, adjacent, or nonadjacent tetrahydrofuran (THF) or tetrahydropyran (THP) system with one or two flanking hydroxyl group(s) at the center of a long hydrocarbon chain. Based on a literature review a small amount of articles have been published on Muricin E. |
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Structure | CCCCCCCC(O)C(O)CCCCCC(O)C1CCC(CCCCCCCC(O)CC2=CC(C)OC2=O)O1 InChI=1S/C33H60O7/c1-3-4-5-7-13-18-29(35)30(36)19-14-10-15-20-31(37)32-22-21-28(40-32)17-12-9-6-8-11-16-27(34)24-26-23-25(2)39-33(26)38/h23,25,27-32,34-37H,3-22,24H2,1-2H3 |
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Synonyms | Not Available |
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Chemical Formula | C33H60O7 |
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Average Molecular Weight | 568.8253 |
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Monoisotopic Molecular Weight | 568.433904274 |
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IUPAC Name | 3-{2-hydroxy-9-[5-(1,7,8-trihydroxypentadecyl)oxolan-2-yl]nonyl}-5-methyl-2,5-dihydrofuran-2-one |
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Traditional Name | 3-{2-hydroxy-9-[5-(1,7,8-trihydroxypentadecyl)oxolan-2-yl]nonyl}-5-methyl-5H-furan-2-one |
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CAS Registry Number | Not Available |
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SMILES | CCCCCCCC(O)C(O)CCCCCC(O)C1CCC(CCCCCCCC(O)CC2=CC(C)OC2=O)O1 |
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InChI Identifier | InChI=1S/C33H60O7/c1-3-4-5-7-13-18-29(35)30(36)19-14-10-15-20-31(37)32-22-21-28(40-32)17-12-9-6-8-11-16-27(34)24-26-23-25(2)39-33(26)38/h23,25,27-32,34-37H,3-22,24H2,1-2H3 |
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InChI Key | ZJOXRHQHOYSIEO-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as annonaceous acetogenins. These are waxy derivatives of fatty acids (usually C32 or C34), containing a terminal carboxylic acid combined with a 2-propanol unit at the C-2 position to form a methyl- substituted alpha,beta-unsaturated-gamma-lactone. One of their interesting structural features is a single, adjacent, or nonadjacent tetrahydrofuran (THF) or tetrahydropyran (THP) system with one or two flanking hydroxyl group(s) at the center of a long hydrocarbon chain. |
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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 | Annonaceous acetogenins |
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Alternative Parents | |
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Substituents | - Annonaceae acetogenin skeleton
- Long chain fatty alcohol
- 2-furanone
- Dihydrofuran
- Tetrahydrofuran
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Carboxylic acid ester
- Lactone
- Secondary alcohol
- Monocarboxylic acid or derivatives
- Oxacycle
- Ether
- Dialkyl ether
- Carboxylic acid derivative
- Polyol
- Organoheterocyclic compound
- Organooxygen compound
- Hydrocarbon derivative
- Alcohol
- Carbonyl group
- Organic oxide
- Organic oxygen compound
- Aliphatic heteromonocyclic compound
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Molecular Framework | Aliphatic heteromonocyclic 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 | 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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Muricin E,1TMS,isomer #1 | CCCCCCCC(O[Si](C)(C)C)C(O)CCCCCC(O)C1CCC(CCCCCCCC(O)CC2=CC(C)OC2=O)O1 | 4445.9 | Semi standard non polar | 33892256 | Muricin E,1TMS,isomer #2 | CCCCCCCC(O)C(CCCCCC(O)C1CCC(CCCCCCCC(O)CC2=CC(C)OC2=O)O1)O[Si](C)(C)C | 4446.6 | Semi standard non polar | 33892256 | Muricin E,1TMS,isomer #3 | CCCCCCCC(O)C(O)CCCCCC(O[Si](C)(C)C)C1CCC(CCCCCCCC(O)CC2=CC(C)OC2=O)O1 | 4450.7 | Semi standard non polar | 33892256 | Muricin E,1TMS,isomer #4 | CCCCCCCC(O)C(O)CCCCCC(O)C1CCC(CCCCCCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C)O1 | 4450.5 | Semi standard non polar | 33892256 | Muricin E,2TMS,isomer #1 | CCCCCCCC(O[Si](C)(C)C)C(CCCCCC(O)C1CCC(CCCCCCCC(O)CC2=CC(C)OC2=O)O1)O[Si](C)(C)C | 4388.3 | Semi standard non polar | 33892256 | Muricin E,2TMS,isomer #2 | CCCCCCCC(O[Si](C)(C)C)C(O)CCCCCC(O[Si](C)(C)C)C1CCC(CCCCCCCC(O)CC2=CC(C)OC2=O)O1 | 4376.1 | Semi standard non polar | 33892256 | Muricin E,2TMS,isomer #3 | CCCCCCCC(O[Si](C)(C)C)C(O)CCCCCC(O)C1CCC(CCCCCCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C)O1 | 4379.1 | Semi standard non polar | 33892256 | Muricin E,2TMS,isomer #4 | CCCCCCCC(O)C(CCCCCC(O[Si](C)(C)C)C1CCC(CCCCCCCC(O)CC2=CC(C)OC2=O)O1)O[Si](C)(C)C | 4376.7 | Semi standard non polar | 33892256 | Muricin E,2TMS,isomer #5 | CCCCCCCC(O)C(CCCCCC(O)C1CCC(CCCCCCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C)O1)O[Si](C)(C)C | 4379.6 | Semi standard non polar | 33892256 | Muricin E,2TMS,isomer #6 | CCCCCCCC(O)C(O)CCCCCC(O[Si](C)(C)C)C1CCC(CCCCCCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C)O1 | 4392.9 | Semi standard non polar | 33892256 | Muricin E,3TMS,isomer #1 | CCCCCCCC(O[Si](C)(C)C)C(CCCCCC(O[Si](C)(C)C)C1CCC(CCCCCCCC(O)CC2=CC(C)OC2=O)O1)O[Si](C)(C)C | 4328.9 | Semi standard non polar | 33892256 | Muricin E,3TMS,isomer #2 | CCCCCCCC(O[Si](C)(C)C)C(CCCCCC(O)C1CCC(CCCCCCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C)O1)O[Si](C)(C)C | 4313.0 | Semi standard non polar | 33892256 | Muricin E,3TMS,isomer #3 | CCCCCCCC(O[Si](C)(C)C)C(O)CCCCCC(O[Si](C)(C)C)C1CCC(CCCCCCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C)O1 | 4287.9 | Semi standard non polar | 33892256 | Muricin E,3TMS,isomer #4 | CCCCCCCC(O)C(CCCCCC(O[Si](C)(C)C)C1CCC(CCCCCCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C)O1)O[Si](C)(C)C | 4288.5 | Semi standard non polar | 33892256 | Muricin E,4TMS,isomer #1 | CCCCCCCC(O[Si](C)(C)C)C(CCCCCC(O[Si](C)(C)C)C1CCC(CCCCCCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C)O1)O[Si](C)(C)C | 4214.2 | Semi standard non polar | 33892256 | Muricin E,1TBDMS,isomer #1 | CCCCCCCC(O[Si](C)(C)C(C)(C)C)C(O)CCCCCC(O)C1CCC(CCCCCCCC(O)CC2=CC(C)OC2=O)O1 | 4667.6 | Semi standard non polar | 33892256 | Muricin E,1TBDMS,isomer #2 | CCCCCCCC(O)C(CCCCCC(O)C1CCC(CCCCCCCC(O)CC2=CC(C)OC2=O)O1)O[Si](C)(C)C(C)(C)C | 4667.7 | Semi standard non polar | 33892256 | Muricin E,1TBDMS,isomer #3 | CCCCCCCC(O)C(O)CCCCCC(O[Si](C)(C)C(C)(C)C)C1CCC(CCCCCCCC(O)CC2=CC(C)OC2=O)O1 | 4685.8 | Semi standard non polar | 33892256 | Muricin E,1TBDMS,isomer #4 | CCCCCCCC(O)C(O)CCCCCC(O)C1CCC(CCCCCCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C(C)(C)C)O1 | 4696.6 | Semi standard non polar | 33892256 | Muricin E,2TBDMS,isomer #1 | CCCCCCCC(O[Si](C)(C)C(C)(C)C)C(CCCCCC(O)C1CCC(CCCCCCCC(O)CC2=CC(C)OC2=O)O1)O[Si](C)(C)C(C)(C)C | 4835.6 | Semi standard non polar | 33892256 | Muricin E,2TBDMS,isomer #2 | CCCCCCCC(O[Si](C)(C)C(C)(C)C)C(O)CCCCCC(O[Si](C)(C)C(C)(C)C)C1CCC(CCCCCCCC(O)CC2=CC(C)OC2=O)O1 | 4836.5 | Semi standard non polar | 33892256 | Muricin E,2TBDMS,isomer #3 | CCCCCCCC(O[Si](C)(C)C(C)(C)C)C(O)CCCCCC(O)C1CCC(CCCCCCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C(C)(C)C)O1 | 4860.4 | Semi standard non polar | 33892256 | Muricin E,2TBDMS,isomer #4 | CCCCCCCC(O)C(CCCCCC(O[Si](C)(C)C(C)(C)C)C1CCC(CCCCCCCC(O)CC2=CC(C)OC2=O)O1)O[Si](C)(C)C(C)(C)C | 4837.1 | Semi standard non polar | 33892256 | Muricin E,2TBDMS,isomer #5 | CCCCCCCC(O)C(CCCCCC(O)C1CCC(CCCCCCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C(C)(C)C)O1)O[Si](C)(C)C(C)(C)C | 4860.5 | Semi standard non polar | 33892256 | Muricin E,2TBDMS,isomer #6 | CCCCCCCC(O)C(O)CCCCCC(O[Si](C)(C)C(C)(C)C)C1CCC(CCCCCCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C(C)(C)C)O1 | 4886.8 | 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 - Muricin E GC-MS (Non-derivatized) - 70eV, Positive | splash10-0fvu-1953540000-d2b7ba6c0a35a65fd8db | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Muricin E GC-MS (1 TMS) - 70eV, Positive | splash10-0uml-5493535000-561fcc6d62f18b461fd2 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Muricin E GC-MS ("Muricin E,1TMS,#1" TMS) - 70eV, Positive | Not Available | 2021-10-14 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Muricin E GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-10-15 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Muricin E GC-MS (TMS_1_3) - 70eV, Positive | Not Available | 2021-10-15 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Muricin E GC-MS (TMS_1_4) - 70eV, Positive | Not Available | 2021-10-15 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Muricin E GC-MS (TMS_2_1) - 70eV, Positive | Not Available | 2021-10-15 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Muricin E GC-MS (TMS_2_2) - 70eV, Positive | Not Available | 2021-10-15 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Muricin E GC-MS (TMS_2_3) - 70eV, Positive | Not Available | 2021-10-15 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Muricin E GC-MS (TMS_2_4) - 70eV, Positive | Not Available | 2021-10-15 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Muricin E GC-MS (TMS_2_5) - 70eV, Positive | Not Available | 2021-10-15 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Muricin E GC-MS (TMS_2_6) - 70eV, Positive | Not Available | 2021-10-15 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Muricin E GC-MS (TMS_3_1) - 70eV, Positive | Not Available | 2021-10-15 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Muricin E GC-MS (TMS_3_2) - 70eV, Positive | Not Available | 2021-10-15 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Muricin E GC-MS (TMS_3_3) - 70eV, Positive | Not Available | 2021-10-15 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Muricin E GC-MS (TMS_3_4) - 70eV, Positive | Not Available | 2021-10-15 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Muricin E GC-MS (TMS_4_1) - 70eV, Positive | Not Available | 2021-10-15 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Muricin E GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-10-15 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Muricin E GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | 2021-10-15 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Muricin E GC-MS (TBDMS_1_3) - 70eV, Positive | Not Available | 2021-10-15 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Muricin E GC-MS (TBDMS_1_4) - 70eV, Positive | Not Available | 2021-10-15 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Muricin E GC-MS (TBDMS_2_1) - 70eV, Positive | Not Available | 2021-10-15 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Muricin E GC-MS (TBDMS_2_2) - 70eV, Positive | Not Available | 2021-10-15 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Muricin E GC-MS (TBDMS_2_3) - 70eV, Positive | Not Available | 2021-10-15 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Muricin E GC-MS (TBDMS_2_4) - 70eV, Positive | Not Available | 2021-10-15 | 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 - Muricin E 10V, Positive-QTOF | splash10-0uyi-0010090000-a07ace622cae3afdb31a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Muricin E 20V, Positive-QTOF | splash10-0wnd-9322440000-7c7e2f0b69e37dc7fbaa | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Muricin E 40V, Positive-QTOF | splash10-00r7-9032100000-9a918677d6e2e2508701 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Muricin E 10V, Negative-QTOF | splash10-014i-1000090000-d1a7940f8fa4f24fd27a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Muricin E 20V, Negative-QTOF | splash10-0002-9311240000-e6f88723cd0fe1657427 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Muricin E 40V, Negative-QTOF | splash10-0aor-6983530000-76cb94fa4026af09b2b5 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Muricin E 10V, Negative-QTOF | splash10-014i-2001090000-d84c6b26c4a6fec29c40 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Muricin E 20V, Negative-QTOF | splash10-01bi-1304980000-0e4d71b3936f5555b784 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Muricin E 40V, Negative-QTOF | splash10-002e-8819240000-60c603f04b4efbcbb0ed | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Muricin E 10V, Positive-QTOF | splash10-001i-0100290000-20a826bad0bcd6b6f625 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Muricin E 20V, Positive-QTOF | splash10-001i-2000290000-23dfaf03807e20b9a6b3 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Muricin E 40V, Positive-QTOF | splash10-066u-9510000000-786051455c8ac55e8e73 | 2021-09-25 | Wishart Lab | View Spectrum |
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