Identification |
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YMDB ID | YMDB00182 |
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Name | 3-beta-Hydroxy-4-beta-methyl-5-alpha-cholest-7-ene-4-alpha-carboxylate |
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Species | Saccharomyces cerevisiae |
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Strain | Baker's yeast |
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Description | 3-beta-Hydroxy-4-beta-methyl-5-alpha-cholest-7-ene-4-alpha-carboxylate, also known as 3-β-hydroxy-4-β-methyl-5-α-cholest-7-ene-4-α-carboxylic acid, belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core. Based on a literature review a significant number of articles have been published on 3-beta-Hydroxy-4-beta-methyl-5-alpha-cholest-7-ene-4-alpha-carboxylate. |
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Structure | |
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Synonyms | - 3-beta-Hydroxy-4-beta-methyl-5-alpha-cholest-7-ene-4-alpha-carboxylic acid
- 3b-hydroxy-4b-methyl-5a-cholest-7-ene-4a-carboxylic acid
- 3beta-Hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carboxylate
- b-hydroxy-4b-methyl-5a-cholest-7-ene-4a-carboxylate
- beta-hydroxy-4b-methyl-5a-cholest-7-ene-4a-carboxylate
- 3-b-Hydroxy-4-b-methyl-5-a-cholest-7-ene-4-a-carboxylate
- 3-b-Hydroxy-4-b-methyl-5-a-cholest-7-ene-4-a-carboxylic acid
- 3-Β-hydroxy-4-β-methyl-5-α-cholest-7-ene-4-α-carboxylate
- 3-Β-hydroxy-4-β-methyl-5-α-cholest-7-ene-4-α-carboxylic acid
- (1R,2R,5S,6S,7R,11R,15R)-5-Hydroxy-2,6,15-trimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-ene-6-carboxylate
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CAS number | Not Available |
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Weight | Average: 444.6896 Monoisotopic: 444.360345402 |
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InChI Key | UQFZKTIHSICSPG-UACSBYDTSA-N |
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InChI | InChI=1S/C29H48O3/c1-18(2)8-7-9-19(3)21-11-12-22-20-10-13-24-28(5,23(20)14-16-27(21,22)4)17-15-25(30)29(24,6)26(31)32/h10,18-19,21-25,30H,7-9,11-17H2,1-6H3,(H,31,32)/t19-,21?,22+,23+,24-,25+,27-,28-,29+/m1/s1 |
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IUPAC Name | (1R,2R,5S,6S,7R,11R,15R)-5-hydroxy-2,6,15-trimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-ene-6-carboxylic acid |
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Traditional IUPAC Name | (1R,2R,5S,6S,7R,11R,15R)-5-hydroxy-2,6,15-trimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-ene-6-carboxylic acid |
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Chemical Formula | C29H48O3 |
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SMILES | [H]OC(=O)[C@]1(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@]3([H])C(=C([H])C([H])([H])[C@@]12[H])[C@]1([H])C([H])([H])C([H])([H])C([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C3([H])[H] |
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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
- Cholesterol-skeleton
- 4-carboxy steroid
- Steroid acid
- Diterpenoid
- 3-hydroxy-delta-7-steroid
- 3-hydroxysteroid
- 3-beta-hydroxysteroid
- Hydroxysteroid
- 15-hydroxysteroid
- Delta-7-steroid
- Beta-hydroxy acid
- Hydroxy acid
- Cyclic alcohol
- Secondary alcohol
- Carboxylic acid
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Organooxygen compound
- Organic oxygen compound
- Carbonyl group
- Hydrocarbon derivative
- Alcohol
- Organic oxide
- Aliphatic homopolycyclic compound
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Molecular Framework | Aliphatic homopolycyclic compounds |
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External Descriptors | Not Available |
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Physical Properties |
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State | Solid |
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Charge | 0 |
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Melting point | Not Available |
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Experimental Properties | Property | Value | Reference |
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Water Solubility | Not Available | PhysProp | LogP | Not Available | PhysProp |
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Predicted Properties | |
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Biological Properties |
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Cellular Locations | - Cytoplasm, Endoplasmic Reticulum, Plasma Membrane
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Organoleptic Properties | Not Available |
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SMPDB Pathways | Not Available |
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KEGG Pathways | Not Available |
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SMPDB Reactions | Not Available |
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KEGG Reactions | Not Available |
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Concentrations |
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Intracellular Concentrations | Not Available |
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Extracellular Concentrations | Not Available |
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Spectra |
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Spectra | Spectrum Type | Description | Splash Key | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-00ou-1019600000-3ff9ea57eac73f9fb3ba | JSpectraViewer | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive | splash10-00di-3001290000-d79c9e5d1339451a7aa3 | JSpectraViewer | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004j-0003900000-55d826b9ceb5b8edebf7 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a7j-4129700000-ce7e495f0486fbc3e99a | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0aou-7249200000-ac566428240871fabf8e | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-0004900000-19035f2cdd10531d71ca | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000w-0009500000-6ec7b7b92b95698f8975 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-001i-2009200000-d0b1a7bf48fd0312b294 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-0000900000-bd91a2756ebb8372ba0c | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0006-0008900000-9d868ec7fabee2d46998 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-5007900000-f671977049b5f959bb55 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0002-0002900000-c7180b5bd2519f3779f6 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a5j-9607400000-72f9abed72bf595d948d | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-052u-6598000000-6325659cd020959b2e77 | JSpectraViewer |
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References |
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References: | - UniProt Consortium (2011). "Ongoing and future developments at the Universal Protein Resource." Nucleic Acids Res 39:D214-D219.21051339
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Synthesis Reference: | Not Available |
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External Links: | |
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