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 19:08:27 UTC |
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Update Date | 2022-03-07 02:54:04 UTC |
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HMDB ID | HMDB0034329 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Stenocereol |
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Description | Stenocereol belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core. Stenocereol is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC(CCC=C(C)C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)CC1C(O)C3 InChI=1S/C28H46O2/c1-18(2)8-7-9-19(3)21-11-14-28(6)23-17-25(30)24-16-20(29)10-13-26(24,4)22(23)12-15-27(21,28)5/h8,19-21,24-25,29-30H,7,9-17H2,1-6H3 |
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Synonyms | Value | Source |
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(4-Methoxybutyl)-cyclohexane | HMDB | (4-Methoxybutyl)cyclohexane | HMDB | 1-Methoxy-4-cyclohexylbutane | HMDB | 14a-Methyl-5a-cholesta-8,24-diene-3b,6a-diol | HMDB |
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Chemical Formula | C28H46O2 |
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Average Molecular Weight | 414.6636 |
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Monoisotopic Molecular Weight | 414.349780716 |
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IUPAC Name | 2,11,15-trimethyl-14-(6-methylhept-5-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-ene-5,8-diol |
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Traditional Name | 2,11,15-trimethyl-14-(6-methylhept-5-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-ene-5,8-diol |
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CAS Registry Number | 84780-12-1 |
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SMILES | CC(CCC=C(C)C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)CC1C(O)C3 |
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InChI Identifier | InChI=1S/C28H46O2/c1-18(2)8-7-9-19(3)21-11-14-28(6)23-17-25(30)24-16-20(29)10-13-26(24,4)22(23)12-15-27(21,28)5/h8,19-21,24-25,29-30H,7,9-17H2,1-6H3 |
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InChI Key | BHMYRYNHHQYGTN-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core. |
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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 | Cholestane steroids |
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Direct Parent | Cholesterols and derivatives |
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Alternative Parents | |
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Substituents | - Cholesterol-skeleton
- Hydroxysteroid
- 6-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 | |
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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 | 150.5 - 151.5 °C | 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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Stenocereol,1TMS,isomer #1 | CC(C)=CCCC(C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O[Si](C)(C)C)CC1C(O)C3 | 3439.9 | Semi standard non polar | 33892256 | Stenocereol,1TMS,isomer #2 | CC(C)=CCCC(C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)CC1C(O[Si](C)(C)C)C3 | 3447.0 | Semi standard non polar | 33892256 | Stenocereol,2TMS,isomer #1 | CC(C)=CCCC(C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O[Si](C)(C)C)CC1C(O[Si](C)(C)C)C3 | 3485.8 | Semi standard non polar | 33892256 | Stenocereol,1TBDMS,isomer #1 | CC(C)=CCCC(C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)CC1C(O)C3 | 3660.6 | Semi standard non polar | 33892256 | Stenocereol,1TBDMS,isomer #2 | CC(C)=CCCC(C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)CC1C(O[Si](C)(C)C(C)(C)C)C3 | 3682.7 | Semi standard non polar | 33892256 | Stenocereol,2TBDMS,isomer #1 | CC(C)=CCCC(C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)CC1C(O[Si](C)(C)C(C)(C)C)C3 | 3929.7 | 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 - Stenocereol GC-MS (Non-derivatized) - 70eV, Positive | splash10-0002-1109000000-574dad891c8a2833f7f1 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Stenocereol GC-MS (2 TMS) - 70eV, Positive | splash10-0006-3100590000-ad34989b1f19aa1a124e | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Stenocereol GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Stenocereol 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 - Stenocereol 10V, Positive-QTOF | splash10-00kb-0009200000-1dc934afb7d93addd06f | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Stenocereol 20V, Positive-QTOF | splash10-00mk-2029100000-971962ff5a9b3758b337 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Stenocereol 40V, Positive-QTOF | splash10-014i-6269000000-929a3c99d074ec0729ce | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Stenocereol 10V, Negative-QTOF | splash10-03di-0003900000-531a04c6520268a61978 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Stenocereol 20V, Negative-QTOF | splash10-03dj-0009800000-21df61c941ed0add17e5 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Stenocereol 40V, Negative-QTOF | splash10-001j-2009000000-a620da7f70be4c1e7801 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Stenocereol 10V, Negative-QTOF | splash10-03di-0000900000-324536fb6b1e1aa9b48c | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Stenocereol 20V, Negative-QTOF | splash10-03di-0000900000-324536fb6b1e1aa9b48c | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Stenocereol 40V, Negative-QTOF | splash10-03di-1002900000-00c0e459cbf727871059 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Stenocereol 10V, Positive-QTOF | splash10-067l-9102200000-e0e2a6128b9526db0ec2 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Stenocereol 20V, Positive-QTOF | splash10-0aou-9022000000-0c75c93eea618c63ebee | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Stenocereol 40V, Positive-QTOF | splash10-052f-9432000000-04bc1ca466392bb426e6 | 2021-09-25 | 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 ]
- Dietschy JM, Turley SD: Thematic review series: brain Lipids. Cholesterol metabolism in the central nervous system during early development and in the mature animal. J Lipid Res. 2004 Aug;45(8):1375-97. [PubMed:15254070 ]
- O'Byrne SM, Blaner WS: Retinol and retinyl esters: biochemistry and physiology. J Lipid Res. 2013 Jul;54(7):1731-43. doi: 10.1194/jlr.R037648. Epub 2013 Apr 26. [PubMed:23625372 ]
- (). 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.
- Linda T. Welson (2006). Triglycerides and Cholesterol Research. Nova Science Publishers Inc..
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