| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-09-30 22:55:19 UTC |
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| Update Date | 2020-04-22 15:11:00 UTC |
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| BMDB ID | BMDB0002431 |
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| Secondary Accession Numbers | |
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| Metabolite Identification |
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| Common Name | 12b-Hydroxy-5b-cholanoic acid |
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| Description | 12b-Hydroxy-5b-cholanoic acid, also known as 12-hydroxy-(5b,12b)-cholan-24-Oate or 12beta-hydroxy-5beta-cholanoate, 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. 12b-Hydroxy-5b-cholanoic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. |
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| Structure | |
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| Synonyms | | Value | Source |
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| 12b-Hydroxy-5b-cholanoate | Generator | | 12-Hydroxy-(5b,12b)-cholan-24-Oate | HMDB | | 12-Hydroxy-(5b,12b)-cholan-24-Oic acid | HMDB | | 12b-Hydroxy-5b-cholan-24-Oate | HMDB | | 12b-Hydroxy-5b-cholan-24-Oic acid | HMDB | | 12b-Hydroxy-5b-cholanic acid | HMDB | | 12beta-Hydroxy-5beta-cholanoate | HMDB | | 12beta-Hydroxy-5beta-cholanoic acid | HMDB | | (4R)-4-[(1S,2S,7S,10R,11S,14R,15R,16R)-16-Hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoate | HMDB | | 12Β-hydroxy-5β-cholanoate | HMDB | | 12Β-hydroxy-5β-cholanoic acid | HMDB | | 12b-Hydroxy-5b-cholanoic acid | Generator |
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| Chemical Formula | C24H40O3 |
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| Average Molecular Weight | 376.5726 |
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| Monoisotopic Molecular Weight | 376.297745146 |
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| IUPAC Name | (4R)-4-[(1S,2S,7S,10R,11S,14R,15R,16R)-16-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid |
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| Traditional Name | 12b-hydroxy-5b-cholanoic acid |
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| CAS Registry Number | 15173-23-6 |
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| SMILES | [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@]4([H])CCCC[C@]4(C)[C@@]3([H])C[C@@H](O)[C@]12C)[C@H](C)CCC(O)=O |
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| InChI Identifier | InChI=1S/C24H40O3/c1-15(7-12-22(26)27)18-10-11-19-17-9-8-16-6-4-5-13-23(16,2)20(17)14-21(25)24(18,19)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16+,17+,18-,19+,20+,21-,23+,24-/m1/s1 |
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| InChI Key | OBUOWZOYJNAMCZ-ORVKXXEISA-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
- Hydroxysteroid
- 12-hydroxysteroid
- Cyclic alcohol
- Secondary alcohol
- Monocarboxylic acid or derivatives
- 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 | |
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| Ontology |
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| Status | Expected but not Quantified |
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| Origin | |
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| Biofunction | Not Available |
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| Application | Not Available |
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| Cellular locations | |
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| Physical Properties |
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| State | Solid |
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| Experimental 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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| Predicted Properties | |
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| Spectra |
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| Spectra | | Spectrum Type | Description | Splash Key | |
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| Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-01ot-0529000000-3b69425c7ae697ec414d | View in MoNA |
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| Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive | splash10-0a4i-3412790000-eb52115fafe72be03722 | View in MoNA |
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| Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | View in JSpectraViewer |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-0009000000-15d32456a05796c74b9e | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4l-1129000000-42a672f4744641eef19e | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0002-9436000000-b906bafebf3f347be588 | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0009000000-f317b23fea7a9c31f96a | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a6r-0009000000-7369aef23afe9f4d2fd4 | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4l-9007000000-9e6e385970953e2c0490 | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0009000000-eccc9e9b8c78169f5313 | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-056r-0009000000-ba11f3143c6ba7fb91e9 | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00di-1049000000-e239941ccc7bfead9dff | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004i-0019000000-b5f69b5609f9c70066ac | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a6r-4295000000-af9a318aaf3d2a121d9c | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4l-9430000000-d8b1a979438d056e7fc8 | View in MoNA |
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