Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2005-11-16 15:48:42 UTC |
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Update Date | 2022-03-07 02:49:01 UTC |
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HMDB ID | HMDB0000376 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 3b,7a,12a-Trihydroxy-5a-Cholanoic acid |
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Description | 3b,7a,12a-Trihydroxy-5a-Cholanoic acid is a bile acid. Bile acids are steroid acids found predominantly in bile of mammals. The distinction between different bile acids is minute, depends only on presence or absence of hydroxyl groups on positions 3, 7, and 12. 3b,7a,12a-Trihydroxy-5a-Cholanoic acid has been identified in the bile, plasma and urine of patients with delta 4-3-oxosteroid 5 beta-reductase deficiency with neonatal hepatitis, an inborn error in bile acid synthesis. (PMID 3198770 ). |
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Structure | [H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)[C@@H](O)C[C@@]1([H])[C@@]2([H])[C@H](O)C[C@@]2([H])C[C@@H](O)CC[C@]12C InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14-,15+,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 |
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Synonyms | Value | Source |
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3b,7a,12a-Trihydroxy-5a-cholanoate | Generator | 3b,7a,12a-Trihydroxy-5a-cholan-24-Oate | HMDB | 3b,7a,12a-Trihydroxy-5a-cholan-24-Oic acid | HMDB | (4R)-4-[(1S,2S,5S,7R,9R,10R,11S,14R,15R,16S)-5,9,16-Trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoate | Generator, HMDB |
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Chemical Formula | C24H40O5 |
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Average Molecular Weight | 408.5714 |
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Monoisotopic Molecular Weight | 408.28757439 |
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IUPAC Name | (4R)-4-[(1S,2S,5S,7R,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid |
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Traditional Name | (4R)-4-[(1S,2S,5S,7R,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid |
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CAS Registry Number | 15073-87-7 |
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SMILES | [H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)[C@@H](O)C[C@@]1([H])[C@@]2([H])[C@H](O)C[C@@]2([H])C[C@@H](O)CC[C@]12C |
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InChI Identifier | InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14-,15+,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 |
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InChI Key | BHQCQFFYRZLCQQ-OJGXVJBCSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as trihydroxy bile acids, alcohols and derivatives. These are prenol lipids structurally characterized by a bile acid or alcohol which bears three hydroxyl groups. |
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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 | Bile acids, alcohols and derivatives |
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Direct Parent | Trihydroxy bile acids, alcohols and derivatives |
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Alternative Parents | |
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Substituents | - Trihydroxy bile acid, alcohol, or derivatives
- 3-hydroxysteroid
- 12-hydroxysteroid
- 7-hydroxysteroid
- 3-beta-hydroxysteroid
- Hydroxysteroid
- Cyclic alcohol
- Secondary alcohol
- Carboxylic acid derivative
- Carboxylic acid
- Polyol
- Monocarboxylic acid or derivatives
- Organic oxide
- Alcohol
- Organic oxygen compound
- Hydrocarbon derivative
- Carbonyl group
- Organooxygen compound
- Aliphatic homopolycyclic compound
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Molecular Framework | Aliphatic homopolycyclic compounds |
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External Descriptors | |
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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 | 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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3b,7a,12a-Trihydroxy-5a-Cholanoic acid,1TMS,isomer #1 | C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O | 3395.4 | Semi standard non polar | 33892256 | 3b,7a,12a-Trihydroxy-5a-Cholanoic acid,1TMS,isomer #2 | C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O | 3422.2 | Semi standard non polar | 33892256 | 3b,7a,12a-Trihydroxy-5a-Cholanoic acid,1TMS,isomer #3 | C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O[Si](C)(C)C | 3367.0 | Semi standard non polar | 33892256 | 3b,7a,12a-Trihydroxy-5a-Cholanoic acid,1TMS,isomer #4 | C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@H](O[Si](C)(C)C)C[C@@H]1C[C@H]3O | 3442.5 | Semi standard non polar | 33892256 | 3b,7a,12a-Trihydroxy-5a-Cholanoic acid,2TMS,isomer #1 | C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O | 3379.4 | Semi standard non polar | 33892256 | 3b,7a,12a-Trihydroxy-5a-Cholanoic acid,2TMS,isomer #2 | C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@H](O[Si](C)(C)C)C[C@@H]1C[C@H]3O | 3385.4 | Semi standard non polar | 33892256 | 3b,7a,12a-Trihydroxy-5a-Cholanoic acid,2TMS,isomer #3 | C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O[Si](C)(C)C | 3314.0 | Semi standard non polar | 33892256 | 3b,7a,12a-Trihydroxy-5a-Cholanoic acid,2TMS,isomer #4 | C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@H](O[Si](C)(C)C)C[C@@H]1C[C@H]3O | 3372.3 | Semi standard non polar | 33892256 | 3b,7a,12a-Trihydroxy-5a-Cholanoic acid,2TMS,isomer #5 | C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O[Si](C)(C)C | 3337.1 | Semi standard non polar | 33892256 | 3b,7a,12a-Trihydroxy-5a-Cholanoic acid,2TMS,isomer #6 | C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@H](O[Si](C)(C)C)C[C@@H]1C[C@H]3O[Si](C)(C)C | 3336.2 | Semi standard non polar | 33892256 | 3b,7a,12a-Trihydroxy-5a-Cholanoic acid,3TMS,isomer #1 | C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@H](O[Si](C)(C)C)C[C@@H]1C[C@H]3O | 3343.2 | Semi standard non polar | 33892256 | 3b,7a,12a-Trihydroxy-5a-Cholanoic acid,3TMS,isomer #2 | C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O[Si](C)(C)C | 3329.1 | Semi standard non polar | 33892256 | 3b,7a,12a-Trihydroxy-5a-Cholanoic acid,3TMS,isomer #3 | C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@H](O[Si](C)(C)C)C[C@@H]1C[C@H]3O[Si](C)(C)C | 3321.6 | Semi standard non polar | 33892256 | 3b,7a,12a-Trihydroxy-5a-Cholanoic acid,3TMS,isomer #4 | C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@H](O[Si](C)(C)C)C[C@@H]1C[C@H]3O[Si](C)(C)C | 3336.5 | Semi standard non polar | 33892256 | 3b,7a,12a-Trihydroxy-5a-Cholanoic acid,4TMS,isomer #1 | C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@H](O[Si](C)(C)C)C[C@@H]1C[C@H]3O[Si](C)(C)C | 3341.1 | Semi standard non polar | 33892256 | 3b,7a,12a-Trihydroxy-5a-Cholanoic acid,1TBDMS,isomer #1 | C[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O | 3642.8 | Semi standard non polar | 33892256 | 3b,7a,12a-Trihydroxy-5a-Cholanoic acid,1TBDMS,isomer #2 | C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O | 3636.4 | Semi standard non polar | 33892256 | 3b,7a,12a-Trihydroxy-5a-Cholanoic acid,1TBDMS,isomer #3 | C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O[Si](C)(C)C(C)(C)C | 3579.0 | Semi standard non polar | 33892256 | 3b,7a,12a-Trihydroxy-5a-Cholanoic acid,1TBDMS,isomer #4 | C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1C[C@H]3O | 3656.8 | Semi standard non polar | 33892256 | 3b,7a,12a-Trihydroxy-5a-Cholanoic acid,2TBDMS,isomer #1 | C[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O | 3838.8 | Semi standard non polar | 33892256 | 3b,7a,12a-Trihydroxy-5a-Cholanoic acid,2TBDMS,isomer #2 | C[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1C[C@H]3O | 3849.5 | Semi standard non polar | 33892256 | 3b,7a,12a-Trihydroxy-5a-Cholanoic acid,2TBDMS,isomer #3 | C[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O[Si](C)(C)C(C)(C)C | 3753.0 | Semi standard non polar | 33892256 | 3b,7a,12a-Trihydroxy-5a-Cholanoic acid,2TBDMS,isomer #4 | C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[C@@]1(C)CC[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1C[C@H]3O | 3798.6 | Semi standard non polar | 33892256 | 3b,7a,12a-Trihydroxy-5a-Cholanoic acid,2TBDMS,isomer #5 | C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O[Si](C)(C)C(C)(C)C | 3767.2 | Semi standard non polar | 33892256 | 3b,7a,12a-Trihydroxy-5a-Cholanoic acid,2TBDMS,isomer #6 | C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1C[C@H]3O[Si](C)(C)C(C)(C)C | 3761.4 | Semi standard non polar | 33892256 | 3b,7a,12a-Trihydroxy-5a-Cholanoic acid,3TBDMS,isomer #1 | C[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[C@@]1(C)CC[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1C[C@H]3O | 3986.6 | Semi standard non polar | 33892256 | 3b,7a,12a-Trihydroxy-5a-Cholanoic acid,3TBDMS,isomer #2 | C[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O[Si](C)(C)C(C)(C)C | 3958.5 | Semi standard non polar | 33892256 | 3b,7a,12a-Trihydroxy-5a-Cholanoic acid,3TBDMS,isomer #3 | C[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1C[C@H]3O[Si](C)(C)C(C)(C)C | 3941.8 | Semi standard non polar | 33892256 | 3b,7a,12a-Trihydroxy-5a-Cholanoic acid,3TBDMS,isomer #4 | C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[C@@]1(C)CC[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1C[C@H]3O[Si](C)(C)C(C)(C)C | 3967.2 | Semi standard non polar | 33892256 | 3b,7a,12a-Trihydroxy-5a-Cholanoic acid,4TBDMS,isomer #1 | C[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[C@@]1(C)CC[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1C[C@H]3O[Si](C)(C)C(C)(C)C | 4162.0 | 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 - 3b,7a,12a-Trihydroxy-5a-Cholanoic acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-03ec-0439000000-abd2a5c162e23ea0d78f | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3b,7a,12a-Trihydroxy-5a-Cholanoic acid GC-MS (4 TMS) - 70eV, Positive | splash10-001i-1100049000-86faaffe1dc0eadf9e75 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3b,7a,12a-Trihydroxy-5a-Cholanoic acid GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3b,7a,12a-Trihydroxy-5a-Cholanoic acid GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3b,7a,12a-Trihydroxy-5a-Cholanoic acid GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3b,7a,12a-Trihydroxy-5a-Cholanoic acid GC-MS (TMS_1_3) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3b,7a,12a-Trihydroxy-5a-Cholanoic acid GC-MS (TMS_1_4) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3b,7a,12a-Trihydroxy-5a-Cholanoic acid GC-MS (TMS_2_1) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3b,7a,12a-Trihydroxy-5a-Cholanoic acid GC-MS (TMS_2_2) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3b,7a,12a-Trihydroxy-5a-Cholanoic acid GC-MS (TMS_2_3) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3b,7a,12a-Trihydroxy-5a-Cholanoic acid GC-MS (TMS_2_4) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3b,7a,12a-Trihydroxy-5a-Cholanoic acid GC-MS (TMS_2_5) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3b,7a,12a-Trihydroxy-5a-Cholanoic acid GC-MS (TMS_2_6) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3b,7a,12a-Trihydroxy-5a-Cholanoic acid GC-MS (TMS_3_1) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3b,7a,12a-Trihydroxy-5a-Cholanoic acid GC-MS (TMS_3_2) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3b,7a,12a-Trihydroxy-5a-Cholanoic acid GC-MS (TMS_3_3) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3b,7a,12a-Trihydroxy-5a-Cholanoic acid GC-MS (TMS_3_4) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3b,7a,12a-Trihydroxy-5a-Cholanoic acid GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3b,7a,12a-Trihydroxy-5a-Cholanoic acid GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3b,7a,12a-Trihydroxy-5a-Cholanoic acid GC-MS (TBDMS_1_3) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3b,7a,12a-Trihydroxy-5a-Cholanoic acid GC-MS (TBDMS_1_4) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3b,7a,12a-Trihydroxy-5a-Cholanoic acid GC-MS (TBDMS_2_1) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3b,7a,12a-Trihydroxy-5a-Cholanoic acid GC-MS (TBDMS_2_2) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3b,7a,12a-Trihydroxy-5a-Cholanoic acid GC-MS (TBDMS_2_3) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3b,7a,12a-Trihydroxy-5a-Cholanoic acid GC-MS (TBDMS_2_4) - 70eV, Positive | Not Available | 2021-11-05 | 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 - 3b,7a,12a-Trihydroxy-5a-Cholanoic acid 10V, Positive-QTOF | splash10-00dl-0009000000-f5b70cbc59d5ea066854 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3b,7a,12a-Trihydroxy-5a-Cholanoic acid 20V, Positive-QTOF | splash10-00dl-0009000000-b06963261afb6fdb494b | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3b,7a,12a-Trihydroxy-5a-Cholanoic acid 40V, Positive-QTOF | splash10-02c2-2109000000-87477f9c822aeda6a8e0 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3b,7a,12a-Trihydroxy-5a-Cholanoic acid 10V, Negative-QTOF | splash10-0a4r-0009700000-8dc05bd9542a54f1f91b | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3b,7a,12a-Trihydroxy-5a-Cholanoic acid 20V, Negative-QTOF | splash10-052r-0009200000-9a24af3f58b590ac86cd | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3b,7a,12a-Trihydroxy-5a-Cholanoic acid 40V, Negative-QTOF | splash10-0a4l-9007000000-c0f6af27285559bd789e | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3b,7a,12a-Trihydroxy-5a-Cholanoic acid 10V, Negative-QTOF | splash10-0a4i-0001900000-450d1e4d25aae2ed99f4 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3b,7a,12a-Trihydroxy-5a-Cholanoic acid 20V, Negative-QTOF | splash10-0a4r-0005900000-630ea179fce67da6f208 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3b,7a,12a-Trihydroxy-5a-Cholanoic acid 40V, Negative-QTOF | splash10-0r09-0019200000-0754019de78fe2be314d | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3b,7a,12a-Trihydroxy-5a-Cholanoic acid 10V, Positive-QTOF | splash10-0abc-0009400000-fe4f5c75dd7ef6e8d9ce | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3b,7a,12a-Trihydroxy-5a-Cholanoic acid 20V, Positive-QTOF | splash10-059l-3159100000-f0eff49c7e8da5d00c58 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3b,7a,12a-Trihydroxy-5a-Cholanoic acid 40V, Positive-QTOF | splash10-0aor-9640000000-28284141ad8f72ab8fe1 | 2021-09-22 | 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 | - Gall Bladder
- Intestine
- Kidney
- Liver
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Pathways | |
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Normal Concentrations |
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| Not Available |
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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 | FDB021994 |
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KNApSAcK ID | Not Available |
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Chemspider ID | 4446963 |
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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 | 5365 |
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PubChem Compound | 5283875 |
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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 | Iida, Takashi; Shinohara, Toshiyuki; Momose, Toshiaki; Tamura, Toshitake; Matsumoto, Taro; Nambara, Toshio; Chang, Frederic C. Potential bile acid metabolites; 12. Synthesis of stereoisomeric 3,7,12-trihydroxy-5a-cholanic acids and related compounds. Synthesis (1986), (12), 998-1004. |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | - Iqbal MN, Elliott WH: Bile acids, LXXIX. Synthesis and reduction of 1,4-dien-3-ones of various bile acids. Steroids. 1989 Mar-May;53(3-5):413-25. [PubMed:2799852 ]
- Iida T, Momose T, Shinohara T, Goto J, Nambara T, Chang FC: Separation of allo bile acid stereoisomers by thin-layer and high-performance liquid chromatography. J Chromatogr. 1986 Sep 24;366:396-402. [PubMed:3782327 ]
- Iida T, Momose T, Tamura T, Matsumoto T, Goto J, Nambara T, Chang FC: Capillary gas chromatography of hydroxylated bile acid stereoisomers of the allo and normal series. J Chromatogr. 1987 Feb 27;389(1):155-64. [PubMed:3571351 ]
- Setchell KD, Suchy FJ, Welsh MB, Zimmer-Nechemias L, Heubi J, Balistreri WF: Delta 4-3-oxosteroid 5 beta-reductase deficiency described in identical twins with neonatal hepatitis. A new inborn error in bile acid synthesis. J Clin Invest. 1988 Dec;82(6):2148-57. [PubMed:3198770 ]
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