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 02:49:02 UTC |
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HMDB ID | HMDB0000460 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 7-Hydroxy-3-oxocholanoic acid |
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Description | 7-Hydroxy-3-oxocholanoic acid belongs to the class of organic compounds known as monohydroxy bile acids, alcohols and derivatives. These are bile acids, alcohols or any of their derivatives bearing a hydroxyl group. Based on a literature review a significant number of articles have been published on 7-Hydroxy-3-oxocholanoic acid. |
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Structure | [H][C@@]12CCC([C@H](C)CCC(O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@H](O)C[C@@]2([H])CC(=O)CC[C@]12C InChI=1S/C24H38O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-15,17-20,22,26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,17?,18+,19+,20+,22+,23+,24-/m1/s1 |
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Synonyms | Value | Source |
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7-Hydroxy-3-oxocholanoate | Generator | (5a,7b)-7-Hydroxy-3-oxo-cholanoate | HMDB | (5a,7b)-7-Hydroxy-3-oxo-cholanoic acid | HMDB | 7-Hydroxy-3-oxo-(5a,7b)-cholan-24-Oate | HMDB | 7-Hydroxy-3-oxo-(5a,7b)-cholan-24-Oic acid | HMDB | (4R)-4-[(1S,2S,7S,9S,10R,11S,15R)-9-Hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoate | Generator, HMDB |
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Chemical Formula | C24H38O4 |
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Average Molecular Weight | 390.5561 |
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Monoisotopic Molecular Weight | 390.277009704 |
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IUPAC Name | (4R)-4-[(1S,2S,7S,9S,10R,11S,15R)-9-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid |
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Traditional Name | (4R)-4-[(1S,2S,7S,9S,10R,11S,15R)-9-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid |
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CAS Registry Number | 77059-13-3 |
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SMILES | [H][C@@]12CCC([C@H](C)CCC(O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@H](O)C[C@@]2([H])CC(=O)CC[C@]12C |
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InChI Identifier | InChI=1S/C24H38O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-15,17-20,22,26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,17?,18+,19+,20+,22+,23+,24-/m1/s1 |
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InChI Key | KNVADAPHVNKTEP-MKYSPFRDSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as monohydroxy bile acids, alcohols and derivatives. These are bile acids, alcohols or any of their derivatives bearing a hydroxyl group. |
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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 | Monohydroxy bile acids, alcohols and derivatives |
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Alternative Parents | |
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Substituents | - Monohydroxy bile acid, alcohol, or derivatives
- 3-oxosteroid
- Hydroxysteroid
- Oxosteroid
- 7-alpha-hydroxysteroid
- 7-hydroxysteroid
- 3-oxo-5-alpha-steroid
- Cyclic alcohol
- Secondary alcohol
- Ketone
- Cyclic ketone
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Carboxylic acid
- Organooxygen compound
- Organic oxygen compound
- Alcohol
- Carbonyl group
- Hydrocarbon derivative
- 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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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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7-Hydroxy-3-oxocholanoic acid,1TMS,isomer #1 | C[C@H](CCC(=O)O[Si](C)(C)C)C1CC[C@H]2[C@@H]3[C@@H](O)C[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C | 3384.0 | Semi standard non polar | 33892256 | 7-Hydroxy-3-oxocholanoic acid,1TMS,isomer #2 | C[C@H](CCC(=O)O)C1CC[C@H]2[C@@H]3[C@@H](O[Si](C)(C)C)C[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C | 3365.3 | Semi standard non polar | 33892256 | 7-Hydroxy-3-oxocholanoic acid,1TMS,isomer #3 | C[C@H](CCC(=O)O)C1CC[C@H]2[C@@H]3[C@@H](O)C[C@H]4CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC[C@]12C | 3402.3 | Semi standard non polar | 33892256 | 7-Hydroxy-3-oxocholanoic acid,1TMS,isomer #4 | C[C@H](CCC(=O)O)C1CC[C@H]2[C@@H]3[C@@H](O)C[C@H]4C=C(O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C | 3371.1 | Semi standard non polar | 33892256 | 7-Hydroxy-3-oxocholanoic acid,2TMS,isomer #1 | C[C@H](CCC(=O)O[Si](C)(C)C)C1CC[C@H]2[C@@H]3[C@@H](O[Si](C)(C)C)C[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C | 3278.3 | Semi standard non polar | 33892256 | 7-Hydroxy-3-oxocholanoic acid,2TMS,isomer #2 | C[C@H](CCC(=O)O[Si](C)(C)C)C1CC[C@H]2[C@@H]3[C@@H](O)C[C@H]4CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC[C@]12C | 3345.3 | Semi standard non polar | 33892256 | 7-Hydroxy-3-oxocholanoic acid,2TMS,isomer #3 | C[C@H](CCC(=O)O[Si](C)(C)C)C1CC[C@H]2[C@@H]3[C@@H](O)C[C@H]4C=C(O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C | 3322.1 | Semi standard non polar | 33892256 | 7-Hydroxy-3-oxocholanoic acid,2TMS,isomer #4 | C[C@H](CCC(=O)O)C1CC[C@H]2[C@@H]3[C@@H](O[Si](C)(C)C)C[C@H]4CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC[C@]12C | 3318.3 | Semi standard non polar | 33892256 | 7-Hydroxy-3-oxocholanoic acid,2TMS,isomer #5 | C[C@H](CCC(=O)O)C1CC[C@H]2[C@@H]3[C@@H](O[Si](C)(C)C)C[C@H]4C=C(O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C | 3283.9 | Semi standard non polar | 33892256 | 7-Hydroxy-3-oxocholanoic acid,3TMS,isomer #1 | C[C@H](CCC(=O)O[Si](C)(C)C)C1CC[C@H]2[C@@H]3[C@@H](O[Si](C)(C)C)C[C@H]4CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC[C@]12C | 3272.8 | Semi standard non polar | 33892256 | 7-Hydroxy-3-oxocholanoic acid,3TMS,isomer #1 | C[C@H](CCC(=O)O[Si](C)(C)C)C1CC[C@H]2[C@@H]3[C@@H](O[Si](C)(C)C)C[C@H]4CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC[C@]12C | 3324.8 | Standard non polar | 33892256 | 7-Hydroxy-3-oxocholanoic acid,3TMS,isomer #1 | C[C@H](CCC(=O)O[Si](C)(C)C)C1CC[C@H]2[C@@H]3[C@@H](O[Si](C)(C)C)C[C@H]4CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC[C@]12C | 3611.0 | Standard polar | 33892256 | 7-Hydroxy-3-oxocholanoic acid,3TMS,isomer #2 | C[C@H](CCC(=O)O[Si](C)(C)C)C1CC[C@H]2[C@@H]3[C@@H](O[Si](C)(C)C)C[C@H]4C=C(O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C | 3249.7 | Semi standard non polar | 33892256 | 7-Hydroxy-3-oxocholanoic acid,3TMS,isomer #2 | C[C@H](CCC(=O)O[Si](C)(C)C)C1CC[C@H]2[C@@H]3[C@@H](O[Si](C)(C)C)C[C@H]4C=C(O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C | 3337.9 | Standard non polar | 33892256 | 7-Hydroxy-3-oxocholanoic acid,3TMS,isomer #2 | C[C@H](CCC(=O)O[Si](C)(C)C)C1CC[C@H]2[C@@H]3[C@@H](O[Si](C)(C)C)C[C@H]4C=C(O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C | 3610.8 | Standard polar | 33892256 | 7-Hydroxy-3-oxocholanoic acid,1TBDMS,isomer #1 | C[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C1CC[C@H]2[C@@H]3[C@@H](O)C[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C | 3647.8 | Semi standard non polar | 33892256 | 7-Hydroxy-3-oxocholanoic acid,1TBDMS,isomer #2 | C[C@H](CCC(=O)O)C1CC[C@H]2[C@@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C | 3588.6 | Semi standard non polar | 33892256 | 7-Hydroxy-3-oxocholanoic acid,1TBDMS,isomer #3 | C[C@H](CCC(=O)O)C1CC[C@H]2[C@@H]3[C@@H](O)C[C@H]4CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3CC[C@]12C | 3650.7 | Semi standard non polar | 33892256 | 7-Hydroxy-3-oxocholanoic acid,1TBDMS,isomer #4 | C[C@H](CCC(=O)O)C1CC[C@H]2[C@@H]3[C@@H](O)C[C@H]4C=C(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C | 3595.1 | Semi standard non polar | 33892256 | 7-Hydroxy-3-oxocholanoic acid,2TBDMS,isomer #1 | C[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C1CC[C@H]2[C@@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C | 3762.5 | Semi standard non polar | 33892256 | 7-Hydroxy-3-oxocholanoic acid,2TBDMS,isomer #2 | C[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C1CC[C@H]2[C@@H]3[C@@H](O)C[C@H]4CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3CC[C@]12C | 3820.6 | Semi standard non polar | 33892256 | 7-Hydroxy-3-oxocholanoic acid,2TBDMS,isomer #3 | C[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C1CC[C@H]2[C@@H]3[C@@H](O)C[C@H]4C=C(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C | 3779.8 | Semi standard non polar | 33892256 | 7-Hydroxy-3-oxocholanoic acid,2TBDMS,isomer #4 | C[C@H](CCC(=O)O)C1CC[C@H]2[C@@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]4CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3CC[C@]12C | 3742.3 | Semi standard non polar | 33892256 | 7-Hydroxy-3-oxocholanoic acid,2TBDMS,isomer #5 | C[C@H](CCC(=O)O)C1CC[C@H]2[C@@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]4C=C(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C | 3688.2 | Semi standard non polar | 33892256 | 7-Hydroxy-3-oxocholanoic acid,3TBDMS,isomer #1 | C[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C1CC[C@H]2[C@@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]4CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3CC[C@]12C | 3917.0 | Semi standard non polar | 33892256 | 7-Hydroxy-3-oxocholanoic acid,3TBDMS,isomer #1 | C[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C1CC[C@H]2[C@@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]4CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3CC[C@]12C | 3828.7 | Standard non polar | 33892256 | 7-Hydroxy-3-oxocholanoic acid,3TBDMS,isomer #1 | C[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C1CC[C@H]2[C@@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]4CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3CC[C@]12C | 3854.6 | Standard polar | 33892256 | 7-Hydroxy-3-oxocholanoic acid,3TBDMS,isomer #2 | C[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C1CC[C@H]2[C@@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]4C=C(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C | 3879.7 | Semi standard non polar | 33892256 | 7-Hydroxy-3-oxocholanoic acid,3TBDMS,isomer #2 | C[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C1CC[C@H]2[C@@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]4C=C(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C | 3901.6 | Standard non polar | 33892256 | 7-Hydroxy-3-oxocholanoic acid,3TBDMS,isomer #2 | C[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C1CC[C@H]2[C@@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]4C=C(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C | 3855.5 | Standard 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 - 7-Hydroxy-3-oxocholanoic acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-06u2-0739000000-74273eb5cc0aa60a430a | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 7-Hydroxy-3-oxocholanoic acid GC-MS (2 TMS) - 70eV, Positive | splash10-01b9-2210590000-f3ca5ef458e86e9641d6 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 7-Hydroxy-3-oxocholanoic acid GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 7-Hydroxy-3-oxocholanoic acid GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 7-Hydroxy-3-oxocholanoic acid GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 7-Hydroxy-3-oxocholanoic acid GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 7-Hydroxy-3-oxocholanoic acid GC-MS (TMS_1_3) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 7-Hydroxy-3-oxocholanoic acid GC-MS (TMS_1_4) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 7-Hydroxy-3-oxocholanoic acid GC-MS (TMS_2_2) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 7-Hydroxy-3-oxocholanoic acid GC-MS (TMS_2_3) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 7-Hydroxy-3-oxocholanoic acid GC-MS (TMS_2_4) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 7-Hydroxy-3-oxocholanoic acid GC-MS (TMS_2_5) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 7-Hydroxy-3-oxocholanoic acid GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 7-Hydroxy-3-oxocholanoic acid GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 7-Hydroxy-3-oxocholanoic acid GC-MS (TBDMS_1_3) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 7-Hydroxy-3-oxocholanoic acid GC-MS (TBDMS_1_4) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 7-Hydroxy-3-oxocholanoic acid GC-MS (TBDMS_2_1) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 7-Hydroxy-3-oxocholanoic acid GC-MS (TBDMS_2_2) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 7-Hydroxy-3-oxocholanoic acid GC-MS (TBDMS_2_3) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 7-Hydroxy-3-oxocholanoic acid GC-MS (TBDMS_2_4) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 7-Hydroxy-3-oxocholanoic acid GC-MS (TBDMS_2_5) - 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 - 7-Hydroxy-3-oxocholanoic acid 10V, Positive-QTOF | splash10-05fr-0009000000-fafd5a671c61f81c15c8 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Hydroxy-3-oxocholanoic acid 20V, Positive-QTOF | splash10-076s-0009000000-70b658ddea6d96ced853 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Hydroxy-3-oxocholanoic acid 40V, Positive-QTOF | splash10-01t9-1319000000-ef02c40883611a4c3308 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Hydroxy-3-oxocholanoic acid 10V, Negative-QTOF | splash10-000i-0009000000-bcd0337fb08276e5242b | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Hydroxy-3-oxocholanoic acid 20V, Negative-QTOF | splash10-00dr-0009000000-fb7ca64898cc60921257 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Hydroxy-3-oxocholanoic acid 40V, Negative-QTOF | splash10-0a4l-9006000000-c936cb19bcd9e5afce3c | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Hydroxy-3-oxocholanoic acid 10V, Positive-QTOF | splash10-0596-0009000000-edcd508f5ec74bd32d64 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Hydroxy-3-oxocholanoic acid 20V, Positive-QTOF | splash10-0a4i-2159000000-fdfd55f6279ea0e71972 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Hydroxy-3-oxocholanoic acid 40V, Positive-QTOF | splash10-05i0-2931000000-3494e8a9b4ab46bc9244 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Hydroxy-3-oxocholanoic acid 10V, Negative-QTOF | splash10-000i-0009000000-53ba8caaf386b32a1ea4 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Hydroxy-3-oxocholanoic acid 20V, Negative-QTOF | splash10-0079-0009000000-977e1778df9434b72965 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Hydroxy-3-oxocholanoic acid 40V, Negative-QTOF | splash10-052r-3029000000-63d0a8a61ce4fdac3989 | 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 | FDB022058 |
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KNApSAcK ID | Not Available |
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Chemspider ID | 59651434 |
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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 | 5448 |
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PubChem Compound | 53477692 |
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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 | - TAKEDA K, KOMENO T, ISHIHARA S: Bile acids and steroids. XXIII. Thiosteroids. (8). Intramolecular condensation of some 6-acetylthio steroids. Chem Pharm Bull (Tokyo). 1963 Apr;11:500-10. [PubMed:13984633 ]
- Eguchi T, Miyazaki H, Nakayama F: Simultaneous determination of keto and non-keto bile acids in human serum by gas chromatography with selected ion monitoring. J Chromatogr. 1990 Jan 26;525(1):25-42. [PubMed:2338448 ]
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