| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-09-30 22:30:25 UTC |
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| Update Date | 2020-05-11 20:20:50 UTC |
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| BMDB ID | BMDB0000419 |
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| Secondary Accession Numbers | |
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| Metabolite Identification |
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| Common Name | 3b,7a,12a-Trihydroxy-5b-cholanoic acid |
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| Description | 3b,7a,12a-Trihydroxy-5b-cholanoic acid, also known as 3-epi-cholic acid or 3-epi-cholate, 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. Based on a literature review a significant number of articles have been published on 3b,7a,12a-Trihydroxy-5b-cholanoic acid. |
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| Structure | |
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| Synonyms | | Value | Source |
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| (3beta,5beta,7alpha,12alpha)-3,7,12-Trihydroxycholan-24-Oic acid | ChEBI | | 3-Epi-cholic acid | ChEBI | | 3-Epicholic acid | ChEBI | | 3beta-Cholic acid | ChEBI | | Isocholic acid | ChEBI | | (3b,5b,7a,12a)-3,7,12-Trihydroxycholan-24-Oate | Generator | | (3b,5b,7a,12a)-3,7,12-Trihydroxycholan-24-Oic acid | Generator | | (3beta,5beta,7alpha,12alpha)-3,7,12-Trihydroxycholan-24-Oate | Generator | | (3Β,5β,7α,12α)-3,7,12-trihydroxycholan-24-Oate | Generator | | (3Β,5β,7α,12α)-3,7,12-trihydroxycholan-24-Oic acid | Generator | | 3-Epi-cholate | Generator | | 3-Epicholate | Generator | | 3b-Cholate | Generator | | 3b-Cholic acid | Generator | | 3beta-Cholate | Generator | | 3Β-cholate | Generator | | 3Β-cholic acid | Generator | | Isocholate | Generator | | 3b,7a,12a-Trihydroxy-5b-cholanoate | Generator | | 3b,7a,12a-Trihydroxy-5b-cholan-24-Oate | HMDB, Generator | | 3b,7a,12a-Trihydroxy-5b-cholan-24-Oic acid | HMDB, Generator | | 3b,7a,12a-Trihydroxy-5b-cholanate | HMDB | | 3b,7a,12a-Trihydroxy-5b-cholanic acid | HMDB | | 3beta,7alpha,12alpha-Trihydroxy-5beta-cholan-24-Oate | Generator, HMDB | | 3Β,7α,12α-trihydroxy-5β-cholan-24-Oate | Generator, HMDB | | 3Β,7α,12α-trihydroxy-5β-cholan-24-Oic acid | Generator, HMDB | | (4R)-4-[(1S,2S,5S,7S,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,7S,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,7S,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 | 3338-16-7 |
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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-UXWVVXDJSA-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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| 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 | |
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