Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-12 00:28:17 UTC |
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Update Date | 2021-09-26 23:18:23 UTC |
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HMDB ID | HMDB0260315 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 5-alpha-Cholestane-3-beta,5,6-beta-triol, 6-acetate 3-(hydrogen succinate) |
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Description | 4-{[8-(acetyloxy)-7-hydroxy-2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-4-oxobutanoic 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 very few articles have been published on 4-{[8-(acetyloxy)-7-hydroxy-2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-4-oxobutanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 5-alpha-cholestane-3-beta,5,6-beta-triol, 6-acetate 3-(hydrogen succinate) is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 5-alpha-Cholestane-3-beta,5,6-beta-triol, 6-acetate 3-(hydrogen succinate) is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. |
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Structure | CC(C)CCCC(C)C1CCC2C3CC(OC(C)=O)C4(O)CC(CCC4(C)C3CCC12C)OC(=O)CCC(O)=O InChI=1S/C33H54O7/c1-20(2)8-7-9-21(3)25-10-11-26-24-18-28(39-22(4)34)33(38)19-23(40-30(37)13-12-29(35)36)14-17-32(33,6)27(24)15-16-31(25,26)5/h20-21,23-28,38H,7-19H2,1-6H3,(H,35,36) |
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Synonyms | Value | Source |
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4-{[8-(acetyloxy)-7-hydroxy-2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0,.0,]heptadecan-5-yl]oxy}-4-oxobutanoate | Generator | 5-a-Cholestane-3-b,5,6-b-triol, 6-acetate 3-(hydrogen succinate) | Generator | 5-a-Cholestane-3-b,5,6-b-triol, 6-acetic acid 3-(hydrogen succinic acid) | Generator | 5-alpha-Cholestane-3-beta,5,6-beta-triol, 6-acetic acid 3-(hydrogen succinic acid) | Generator | 5-Α-cholestane-3-β,5,6-β-triol, 6-acetate 3-(hydrogen succinate) | Generator | 5-Α-cholestane-3-β,5,6-β-triol, 6-acetic acid 3-(hydrogen succinic acid) | Generator |
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Chemical Formula | C33H54O7 |
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Average Molecular Weight | 562.788 |
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Monoisotopic Molecular Weight | 562.386954079 |
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IUPAC Name | 4-{[8-(acetyloxy)-7-hydroxy-2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]oxy}-4-oxobutanoic acid |
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Traditional Name | 4-{[8-(acetyloxy)-7-hydroxy-2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]oxy}-4-oxobutanoic acid |
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CAS Registry Number | Not Available |
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SMILES | CC(C)CCCC(C)C1CCC2C3CC(OC(C)=O)C4(O)CC(CCC4(C)C3CCC12C)OC(=O)CCC(O)=O |
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InChI Identifier | InChI=1S/C33H54O7/c1-20(2)8-7-9-21(3)25-10-11-26-24-18-28(39-22(4)34)33(38)19-23(40-30(37)13-12-29(35)36)14-17-32(33,6)27(24)15-16-31(25,26)5/h20-21,23-28,38H,7-19H2,1-6H3,(H,35,36) |
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InChI Key | BRZHTUISXPQTLF-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
- Steroid ester
- Hydroxysteroid
- 5-hydroxysteroid
- Tricarboxylic acid or derivatives
- Tertiary alcohol
- Cyclic alcohol
- Carboxylic acid ester
- Carboxylic acid
- Carboxylic acid derivative
- 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 | Not Available |
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Role | Not Available |
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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 | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatized |
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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 - 5-alpha-Cholestane-3-beta,5,6-beta-triol, 6-acetate 3-(hydrogen succinate) GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5-alpha-Cholestane-3-beta,5,6-beta-triol, 6-acetate 3-(hydrogen succinate) GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5-alpha-Cholestane-3-beta,5,6-beta-triol, 6-acetate 3-(hydrogen succinate) GC-MS (TMS_2_1) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5-alpha-Cholestane-3-beta,5,6-beta-triol, 6-acetate 3-(hydrogen succinate) GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5-alpha-Cholestane-3-beta,5,6-beta-triol, 6-acetate 3-(hydrogen succinate) GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5-alpha-Cholestane-3-beta,5,6-beta-triol, 6-acetate 3-(hydrogen succinate) GC-MS (TBDMS_2_1) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum |
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