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 02:45:29 UTC |
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Update Date | 2022-03-07 02:56:53 UTC |
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HMDB ID | HMDB0041112 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | (3alpha,5alpha,7alpha)-14-Methylergosta-9(11),24(28)-dien-3,7-diol |
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Description | (3alpha,5alpha,7alpha)-14-Methylergosta-9(11),24(28)-dien-3,7-diol belongs to the class of organic compounds known as ergosterols and derivatives. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton. Based on a literature review a small amount of articles have been published on (3alpha,5alpha,7alpha)-14-Methylergosta-9(11),24(28)-dien-3,7-diol. |
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Structure | CC(C)C(=C)CCC(C)C1CCC2(C)C3C(O)CC4CC(O)CCC4(C)C3=CCC12C InChI=1S/C29H48O2/c1-18(2)19(3)8-9-20(4)23-11-15-29(7)26-24(12-14-28(23,29)6)27(5)13-10-22(30)16-21(27)17-25(26)31/h12,18,20-23,25-26,30-31H,3,8-11,13-17H2,1-2,4-7H3 |
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Synonyms | Value | Source |
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(3a,5a,7a)-14-Methylergosta-9(11),24(28)-dien-3,7-diol | Generator | (3Α,5α,7α)-14-methylergosta-9(11),24(28)-dien-3,7-diol | Generator |
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Chemical Formula | C29H48O2 |
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Average Molecular Weight | 428.6902 |
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Monoisotopic Molecular Weight | 428.36543078 |
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IUPAC Name | 2,11,15-trimethyl-14-(6-methyl-5-methylideneheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(17)-ene-5,9-diol |
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Traditional Name | 2,11,15-trimethyl-14-(6-methyl-5-methylideneheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(17)-ene-5,9-diol |
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CAS Registry Number | 138504-34-4 |
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SMILES | CC(C)C(=C)CCC(C)C1CCC2(C)C3C(O)CC4CC(O)CCC4(C)C3=CCC12C |
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InChI Identifier | InChI=1S/C29H48O2/c1-18(2)19(3)8-9-20(4)23-11-15-29(7)26-24(12-14-28(23,29)6)27(5)13-10-22(30)16-21(27)17-25(26)31/h12,18,20-23,25-26,30-31H,3,8-11,13-17H2,1-2,4-7H3 |
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InChI Key | XCSSKRDLJIUVCE-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as ergosterols and derivatives. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Steroids and steroid derivatives |
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Sub Class | Ergostane steroids |
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Direct Parent | Ergosterols and derivatives |
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Alternative Parents | |
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Substituents | - Ergosterol-skeleton
- 7-hydroxysteroid
- Hydroxysteroid
- 3-hydroxysteroid
- Cyclic alcohol
- Secondary alcohol
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- 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 | 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 | | Show more...
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedMetabolite | SMILES | Kovats RI Value | Column Type | Reference |
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(3alpha,5alpha,7alpha)-14-Methylergosta-9(11),24(28)-dien-3,7-diol | CC(C)C(=C)CCC(C)C1CCC2(C)C3C(O)CC4CC(O)CCC4(C)C3=CCC12C | 3095.7 | Standard polar | 33892256 | (3alpha,5alpha,7alpha)-14-Methylergosta-9(11),24(28)-dien-3,7-diol | CC(C)C(=C)CCC(C)C1CCC2(C)C3C(O)CC4CC(O)CCC4(C)C3=CCC12C | 3203.1 | Standard non polar | 33892256 | (3alpha,5alpha,7alpha)-14-Methylergosta-9(11),24(28)-dien-3,7-diol | CC(C)C(=C)CCC(C)C1CCC2(C)C3C(O)CC4CC(O)CCC4(C)C3=CCC12C | 3443.8 | Semi standard non polar | 33892256 |
DerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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(3alpha,5alpha,7alpha)-14-Methylergosta-9(11),24(28)-dien-3,7-diol,1TMS,isomer #1 | C=C(CCC(C)C1CCC2(C)C3C(=CCC12C)C1(C)CCC(O)CC1CC3O[Si](C)(C)C)C(C)C | 3514.0 | Semi standard non polar | 33892256 | (3alpha,5alpha,7alpha)-14-Methylergosta-9(11),24(28)-dien-3,7-diol,1TMS,isomer #2 | C=C(CCC(C)C1CCC2(C)C3C(=CCC12C)C1(C)CCC(O[Si](C)(C)C)CC1CC3O)C(C)C | 3494.5 | Semi standard non polar | 33892256 | (3alpha,5alpha,7alpha)-14-Methylergosta-9(11),24(28)-dien-3,7-diol,2TMS,isomer #1 | C=C(CCC(C)C1CCC2(C)C3C(=CCC12C)C1(C)CCC(O[Si](C)(C)C)CC1CC3O[Si](C)(C)C)C(C)C | 3501.3 | Semi standard non polar | 33892256 | (3alpha,5alpha,7alpha)-14-Methylergosta-9(11),24(28)-dien-3,7-diol,1TBDMS,isomer #1 | C=C(CCC(C)C1CCC2(C)C3C(=CCC12C)C1(C)CCC(O)CC1CC3O[Si](C)(C)C(C)(C)C)C(C)C | 3743.3 | Semi standard non polar | 33892256 | (3alpha,5alpha,7alpha)-14-Methylergosta-9(11),24(28)-dien-3,7-diol,1TBDMS,isomer #2 | C=C(CCC(C)C1CCC2(C)C3C(=CCC12C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)CC1CC3O)C(C)C | 3715.9 | Semi standard non polar | 33892256 | (3alpha,5alpha,7alpha)-14-Methylergosta-9(11),24(28)-dien-3,7-diol,2TBDMS,isomer #1 | C=C(CCC(C)C1CCC2(C)C3C(=CCC12C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)CC1CC3O[Si](C)(C)C(C)(C)C)C(C)C | 3928.1 | Semi 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 - (3alpha,5alpha,7alpha)-14-Methylergosta-9(11),24(28)-dien-3,7-diol GC-MS (Non-derivatized) - 70eV, Positive | splash10-03yj-1119400000-eb67b6ae83a35d08c456 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (3alpha,5alpha,7alpha)-14-Methylergosta-9(11),24(28)-dien-3,7-diol GC-MS (2 TMS) - 70eV, Positive | splash10-0a4i-2010590000-5af5aff1f5048cb81eb8 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (3alpha,5alpha,7alpha)-14-Methylergosta-9(11),24(28)-dien-3,7-diol 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 - (3alpha,5alpha,7alpha)-14-Methylergosta-9(11),24(28)-dien-3,7-diol 10V, Positive-QTOF | splash10-03fr-0005900000-229db76c0c47310479a6 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3alpha,5alpha,7alpha)-14-Methylergosta-9(11),24(28)-dien-3,7-diol 20V, Positive-QTOF | splash10-01u0-4039400000-6e244b3fdc62816580aa | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3alpha,5alpha,7alpha)-14-Methylergosta-9(11),24(28)-dien-3,7-diol 40V, Positive-QTOF | splash10-001i-8049100000-ee5fd6d366c83a3c6d10 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3alpha,5alpha,7alpha)-14-Methylergosta-9(11),24(28)-dien-3,7-diol 10V, Negative-QTOF | splash10-004i-0000900000-75b0d4ca930548c58cc0 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3alpha,5alpha,7alpha)-14-Methylergosta-9(11),24(28)-dien-3,7-diol 20V, Negative-QTOF | splash10-056r-0000900000-babef958fdf80d7832bf | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3alpha,5alpha,7alpha)-14-Methylergosta-9(11),24(28)-dien-3,7-diol 40V, Negative-QTOF | splash10-03dj-2009500000-f8bf7dbfe1822e010417 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3alpha,5alpha,7alpha)-14-Methylergosta-9(11),24(28)-dien-3,7-diol 10V, Negative-QTOF | splash10-004i-0000900000-08c8d00e3f1ae63a05c9 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3alpha,5alpha,7alpha)-14-Methylergosta-9(11),24(28)-dien-3,7-diol 20V, Negative-QTOF | splash10-004i-0000900000-1299117906d726c77a71 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3alpha,5alpha,7alpha)-14-Methylergosta-9(11),24(28)-dien-3,7-diol 40V, Negative-QTOF | splash10-004i-0003900000-bece53934f929acc06b9 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3alpha,5alpha,7alpha)-14-Methylergosta-9(11),24(28)-dien-3,7-diol 10V, Positive-QTOF | splash10-001i-9102200000-6246b8f12ca0ecd78bdb | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3alpha,5alpha,7alpha)-14-Methylergosta-9(11),24(28)-dien-3,7-diol 20V, Positive-QTOF | splash10-0a4i-9110000000-c29a3c6b6769c7b9b043 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3alpha,5alpha,7alpha)-14-Methylergosta-9(11),24(28)-dien-3,7-diol 40V, Positive-QTOF | splash10-05o0-9300000000-f75349bc22a41dd856e7 | 2021-09-24 | 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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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 | FDB020994 |
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KNApSAcK ID | Not Available |
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Chemspider ID | Not Available |
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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 | 85623761 |
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PDB ID | Not Available |
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ChEBI ID | Not Available |
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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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