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 22:46:45 UTC |
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Update Date | 2022-03-07 02:55:22 UTC |
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HMDB ID | HMDB0037528 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Blennin B |
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Description | Blennin B 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 Blennin B. |
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Structure | CC1=C2CC(C)(C)CC2C(O)C2=C(C1)C(=O)OC2O InChI=1S/C15H20O4/c1-7-4-8-11(14(18)19-13(8)17)12(16)10-6-15(2,3)5-9(7)10/h10,12,14,16,18H,4-6H2,1-3H3 |
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Synonyms | Not Available |
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Chemical Formula | C15H20O4 |
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Average Molecular Weight | 264.3169 |
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Monoisotopic Molecular Weight | 264.136159128 |
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IUPAC Name | 3,4-dihydroxy-6,6,8-trimethyl-1H,3H,4H,4aH,5H,6H,7H,9H-azuleno[5,6-c]furan-1-one |
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Traditional Name | 3,4-dihydroxy-6,6,8-trimethyl-3H,4H,4aH,5H,7H,9H-azuleno[5,6-c]furan-1-one |
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CAS Registry Number | 62824-37-7 |
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SMILES | CC1=C2CC(C)(C)CC2C(O)C2=C(C1)C(=O)OC2O |
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InChI Identifier | InChI=1S/C15H20O4/c1-7-4-8-11(14(18)19-13(8)17)12(16)10-6-15(2,3)5-9(7)10/h10,12,14,16,18H,4-6H2,1-3H3 |
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InChI Key | SEYJJRRZTHFAPX-UHFFFAOYSA-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
- Sesquiterpenoid
- Lactarane sesquiterpenoid
- 2-furanone
- Dihydrofuran
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Carboxylic acid ester
- Hemiacetal
- Lactone
- Secondary alcohol
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Oxacycle
- Organoheterocyclic compound
- Organooxygen compound
- Organic oxygen compound
- Organic oxide
- Alcohol
- Carbonyl group
- Hydrocarbon derivative
- 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 | |
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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 | 103.3 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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Blennin B,1TMS,isomer #1 | CC1=C2CC(C)(C)CC2C(O[Si](C)(C)C)C2=C(C1)C(=O)OC2O | 2233.3 | Semi standard non polar | 33892256 | Blennin B,1TMS,isomer #2 | CC1=C2CC(C)(C)CC2C(O)C2=C(C1)C(=O)OC2O[Si](C)(C)C | 2256.2 | Semi standard non polar | 33892256 | Blennin B,2TMS,isomer #1 | CC1=C2CC(C)(C)CC2C(O[Si](C)(C)C)C2=C(C1)C(=O)OC2O[Si](C)(C)C | 2307.9 | Semi standard non polar | 33892256 | Blennin B,1TBDMS,isomer #1 | CC1=C2CC(C)(C)CC2C(O[Si](C)(C)C(C)(C)C)C2=C(C1)C(=O)OC2O | 2464.7 | Semi standard non polar | 33892256 | Blennin B,1TBDMS,isomer #2 | CC1=C2CC(C)(C)CC2C(O)C2=C(C1)C(=O)OC2O[Si](C)(C)C(C)(C)C | 2509.7 | Semi standard non polar | 33892256 | Blennin B,2TBDMS,isomer #1 | CC1=C2CC(C)(C)CC2C(O[Si](C)(C)C(C)(C)C)C2=C(C1)C(=O)OC2O[Si](C)(C)C(C)(C)C | 2768.5 | 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 - Blennin B GC-MS (Non-derivatized) - 70eV, Positive | splash10-00r2-3980000000-8d3e798fbc39461a96e7 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Blennin B GC-MS (2 TMS) - 70eV, Positive | splash10-00dl-3619000000-d668145e582833a887cb | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Blennin B 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 - Blennin B 10V, Positive-QTOF | splash10-014j-0190000000-dbf26e4114c3f9a382cf | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Blennin B 20V, Positive-QTOF | splash10-00kb-0490000000-6881c8604cf4aac66dfa | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Blennin B 40V, Positive-QTOF | splash10-0079-4920000000-6b769fb6e907b81b6cc0 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Blennin B 10V, Negative-QTOF | splash10-03di-0090000000-dd82e34290e8da5d8fd7 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Blennin B 20V, Negative-QTOF | splash10-014i-0190000000-d0e897f924644996df92 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Blennin B 40V, Negative-QTOF | splash10-014u-9730000000-81ac4b6f48dee622a005 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Blennin B 10V, Negative-QTOF | splash10-03di-0090000000-16d43704d08f3756e03a | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Blennin B 20V, Negative-QTOF | splash10-03di-0490000000-9f0f2c5f0574fae880fe | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Blennin B 40V, Negative-QTOF | splash10-02h4-1890000000-a20bb2821e6642ac4f78 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Blennin B 10V, Positive-QTOF | splash10-014j-0090000000-352beb4da4eb28f5aab0 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Blennin B 20V, Positive-QTOF | splash10-000i-2890000000-f3fef35ee42f58a85b69 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Blennin B 40V, Positive-QTOF | splash10-06r6-9550000000-b3551677f48a88c7ef2d | 2021-09-24 | Wishart Lab | View Spectrum |
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General References | - Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
- Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
- Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
- Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
- (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
- Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.
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