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 21:57:04 UTC |
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Update Date | 2022-03-07 02:55:03 UTC |
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HMDB ID | HMDB0036776 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Yucalexin A19 |
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Description | Yucalexin A19 belongs to the class of organic compounds known as atisane diterpenoids. These are diterpenoids with a structure based on the atisane skeleton, which is a tetracyclic compound containing the [2,2,2]bicyc1ic ring system with the C15-C16 bridge attached at C12. Based on a literature review a small amount of articles have been published on Yucalexin A19. |
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Structure | CC1(C)C(O)C(=O)CC2(C)C1CCC13CC(C)(O)C(CC21)C=C3 InChI=1S/C20H30O3/c1-17(2)14-6-8-20-7-5-12(19(4,23)11-20)9-15(20)18(14,3)10-13(21)16(17)22/h5,7,12,14-16,22-23H,6,8-11H2,1-4H3 |
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Synonyms | Not Available |
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Chemical Formula | C20H30O3 |
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Average Molecular Weight | 318.4504 |
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Monoisotopic Molecular Weight | 318.219494826 |
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IUPAC Name | 6,16-dihydroxy-5,5,9,16-tetramethyltetracyclo[10.2.2.0¹,¹⁰.0⁴,⁹]hexadec-13-en-7-one |
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Traditional Name | 6,16-dihydroxy-5,5,9,16-tetramethyltetracyclo[10.2.2.0¹,¹⁰.0⁴,⁹]hexadec-13-en-7-one |
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CAS Registry Number | 119642-83-0 |
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SMILES | CC1(C)C(O)C(=O)CC2(C)C1CCC13CC(C)(O)C(CC21)C=C3 |
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InChI Identifier | InChI=1S/C20H30O3/c1-17(2)14-6-8-20-7-5-12(19(4,23)11-20)9-15(20)18(14,3)10-13(21)16(17)22/h5,7,12,14-16,22-23H,6,8-11H2,1-4H3 |
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InChI Key | JHXMMAKVDKZILM-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as atisane diterpenoids. These are diterpenoids with a structure based on the atisane skeleton, which is a tetracyclic compound containing the [2,2,2]bicyc1ic ring system with the C15-C16 bridge attached at C12. |
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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 | Diterpenoids |
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Direct Parent | Atisane diterpenoids |
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Alternative Parents | |
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Substituents | - Atisane diterpenoid
- Alkaloid or derivatives
- Tertiary alcohol
- Cyclic alcohol
- Cyclic ketone
- Secondary alcohol
- Ketone
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Alcohol
- Aliphatic homopolycyclic compound
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Molecular Framework | Aliphatic 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 | 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 | | Show more...
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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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Yucalexin A19,1TMS,isomer #1 | CC1(O)CC23C=CC1CC2C1(C)CC(=O)C(O[Si](C)(C)C)C(C)(C)C1CC3 | 2847.9 | Semi standard non polar | 33892256 | Yucalexin A19,1TMS,isomer #2 | CC1(O[Si](C)(C)C)CC23C=CC1CC2C1(C)CC(=O)C(O)C(C)(C)C1CC3 | 2825.4 | Semi standard non polar | 33892256 | Yucalexin A19,1TMS,isomer #3 | CC1(O)CC23C=CC1CC2C1(C)CC(O[Si](C)(C)C)=C(O)C(C)(C)C1CC3 | 2773.2 | Semi standard non polar | 33892256 | Yucalexin A19,1TMS,isomer #4 | CC1(O)CC23C=CC1CC2C1(C)C=C(O[Si](C)(C)C)C(O)C(C)(C)C1CC3 | 2763.6 | Semi standard non polar | 33892256 | Yucalexin A19,2TMS,isomer #1 | CC1(O[Si](C)(C)C)CC23C=CC1CC2C1(C)CC(=O)C(O[Si](C)(C)C)C(C)(C)C1CC3 | 2764.1 | Semi standard non polar | 33892256 | Yucalexin A19,2TMS,isomer #2 | CC1(O)CC23C=CC1CC2C1(C)CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(C)(C)C1CC3 | 2778.3 | Semi standard non polar | 33892256 | Yucalexin A19,2TMS,isomer #3 | CC1(O)CC23C=CC1CC2C1(C)C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(C)C1CC3 | 2763.3 | Semi standard non polar | 33892256 | Yucalexin A19,2TMS,isomer #4 | CC1(O[Si](C)(C)C)CC23C=CC1CC2C1(C)CC(O[Si](C)(C)C)=C(O)C(C)(C)C1CC3 | 2748.9 | Semi standard non polar | 33892256 | Yucalexin A19,2TMS,isomer #5 | CC1(O[Si](C)(C)C)CC23C=CC1CC2C1(C)C=C(O[Si](C)(C)C)C(O)C(C)(C)C1CC3 | 2710.6 | Semi standard non polar | 33892256 | Yucalexin A19,3TMS,isomer #1 | CC1(O[Si](C)(C)C)CC23C=CC1CC2C1(C)CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(C)(C)C1CC3 | 2727.9 | Semi standard non polar | 33892256 | Yucalexin A19,3TMS,isomer #1 | CC1(O[Si](C)(C)C)CC23C=CC1CC2C1(C)CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(C)(C)C1CC3 | 2666.6 | Standard non polar | 33892256 | Yucalexin A19,3TMS,isomer #2 | CC1(O[Si](C)(C)C)CC23C=CC1CC2C1(C)C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(C)C1CC3 | 2712.1 | Semi standard non polar | 33892256 | Yucalexin A19,3TMS,isomer #2 | CC1(O[Si](C)(C)C)CC23C=CC1CC2C1(C)C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(C)C1CC3 | 2620.4 | Standard non polar | 33892256 | Yucalexin A19,1TBDMS,isomer #1 | CC1(O)CC23C=CC1CC2C1(C)CC(=O)C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3 | 3092.6 | Semi standard non polar | 33892256 | Yucalexin A19,1TBDMS,isomer #2 | CC1(O[Si](C)(C)C(C)(C)C)CC23C=CC1CC2C1(C)CC(=O)C(O)C(C)(C)C1CC3 | 3071.0 | Semi standard non polar | 33892256 | Yucalexin A19,1TBDMS,isomer #3 | CC1(O)CC23C=CC1CC2C1(C)CC(O[Si](C)(C)C(C)(C)C)=C(O)C(C)(C)C1CC3 | 3031.8 | Semi standard non polar | 33892256 | Yucalexin A19,1TBDMS,isomer #4 | CC1(O)CC23C=CC1CC2C1(C)C=C(O[Si](C)(C)C(C)(C)C)C(O)C(C)(C)C1CC3 | 3030.6 | Semi standard non polar | 33892256 | Yucalexin A19,2TBDMS,isomer #1 | CC1(O[Si](C)(C)C(C)(C)C)CC23C=CC1CC2C1(C)CC(=O)C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3 | 3252.6 | Semi standard non polar | 33892256 | Yucalexin A19,2TBDMS,isomer #2 | CC1(O)CC23C=CC1CC2C1(C)CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3 | 3252.7 | Semi standard non polar | 33892256 | Yucalexin A19,2TBDMS,isomer #3 | CC1(O)CC23C=CC1CC2C1(C)C=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3 | 3242.7 | Semi standard non polar | 33892256 | Yucalexin A19,2TBDMS,isomer #4 | CC1(O[Si](C)(C)C(C)(C)C)CC23C=CC1CC2C1(C)CC(O[Si](C)(C)C(C)(C)C)=C(O)C(C)(C)C1CC3 | 3213.3 | Semi standard non polar | 33892256 | Yucalexin A19,2TBDMS,isomer #5 | CC1(O[Si](C)(C)C(C)(C)C)CC23C=CC1CC2C1(C)C=C(O[Si](C)(C)C(C)(C)C)C(O)C(C)(C)C1CC3 | 3209.1 | Semi standard non polar | 33892256 | Yucalexin A19,3TBDMS,isomer #1 | CC1(O[Si](C)(C)C(C)(C)C)CC23C=CC1CC2C1(C)CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3 | 3352.6 | Semi standard non polar | 33892256 | Yucalexin A19,3TBDMS,isomer #1 | CC1(O[Si](C)(C)C(C)(C)C)CC23C=CC1CC2C1(C)CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3 | 3319.5 | Standard non polar | 33892256 | Yucalexin A19,3TBDMS,isomer #2 | CC1(O[Si](C)(C)C(C)(C)C)CC23C=CC1CC2C1(C)C=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3 | 3352.7 | Semi standard non polar | 33892256 | Yucalexin A19,3TBDMS,isomer #2 | CC1(O[Si](C)(C)C(C)(C)C)CC23C=CC1CC2C1(C)C=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3 | 3210.3 | Standard non polar | 33892256 |
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Spectra |
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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 - Yucalexin A19 GC-MS (Non-derivatized) - 70eV, Positive | splash10-0w2a-1191000000-67342fb87f388e5fb15d | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Yucalexin A19 GC-MS (2 TMS) - 70eV, Positive | splash10-00tb-3043900000-66180d4441907a444f07 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Yucalexin A19 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 - Yucalexin A19 10V, Positive-QTOF | splash10-0uxr-0019000000-dedfabf39cd368a575c1 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Yucalexin A19 20V, Positive-QTOF | splash10-0uxr-1469000000-9a37182eff1319679280 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Yucalexin A19 40V, Positive-QTOF | splash10-01w3-4970000000-e1f1d7d67bb27465252e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Yucalexin A19 10V, Negative-QTOF | splash10-014i-0029000000-189a9218b6eed241a858 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Yucalexin A19 20V, Negative-QTOF | splash10-014i-0059000000-100698d218046f080aa4 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Yucalexin A19 40V, Negative-QTOF | splash10-0v4l-7094000000-932e82d020be19623f54 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Yucalexin A19 10V, Positive-QTOF | splash10-014i-0009000000-8b21087062f4ed944c61 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Yucalexin A19 20V, Positive-QTOF | splash10-0udi-4493000000-512880b21c0715335e12 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Yucalexin A19 40V, Positive-QTOF | splash10-0zgl-5940000000-80fae44750289d032095 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Yucalexin A19 10V, Negative-QTOF | splash10-014i-0009000000-062ad2a35e11d303cf23 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Yucalexin A19 20V, Negative-QTOF | splash10-014i-0009000000-d40fc3b169efbd949fc1 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Yucalexin A19 40V, Negative-QTOF | splash10-014i-0049000000-525a6a60cbabaa8bfa23 | 2021-09-25 | Wishart Lab | View Spectrum |
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Biological Properties |
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Cellular Locations | |
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Biospecimen Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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Abnormal Concentrations |
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| Not Available |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | FDB015718 |
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KNApSAcK ID | Not Available |
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Chemspider ID | 35014245 |
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KEGG Compound ID | Not Available |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | 14191212 |
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PDB ID | Not Available |
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ChEBI ID | 192243 |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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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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