| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-09-30 22:30:16 UTC |
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| Update Date | 2020-05-11 20:20:47 UTC |
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| BMDB ID | BMDB0000411 |
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| Secondary Accession Numbers | |
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| Metabolite Identification |
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| Common Name | 3a,12b-Dihydroxy-5b-cholanoic acid |
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| Description | 3a,12b-Dihydroxy-5b-cholanoic acid, also known as 12-epideoxycholate, belongs to the class of organic compounds known as dihydroxy bile acids, alcohols and derivatives. Dihydroxy bile acids, alcohols and derivatives are compounds containing or derived from a bile acid or alcohol, and which bears exactly two carboxylic acid groups. Based on a literature review a significant number of articles have been published on 3a,12b-Dihydroxy-5b-cholanoic acid. |
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| Structure | |
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| Synonyms | | Value | Source |
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| 12-Epideoxycholate | Kegg | | 12-Epideoxycholic acid | Generator | | 3a,12b-Dihydroxy-5b-cholanoate | Generator | | 12-Epi-deoxy-cholate | HMDB | | 12-Epi-deoxy-cholic acid | HMDB | | 12-Epi-deoxycholate | HMDB | | 12-Epi-deoxycholic acid | HMDB | | 3a,12b-Dihydroxy-5b-cholan-24-Oate | HMDB | | 3a,12b-Dihydroxy-5b-cholan-24-Oic acid | HMDB | | 3a,12b-Dihydroxy-5b-cholanate | HMDB | | 3a,12b-Dihydroxy-5b-cholanic acid | HMDB | | 3a,12b-Dihydroxycholanoate | HMDB | | 3a,12b-Dihydroxycholanoic acid | HMDB |
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| Chemical Formula | C24H40O4 |
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| Average Molecular Weight | 392.572 |
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| Monoisotopic Molecular Weight | 392.292659768 |
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| IUPAC Name | (4R)-4-[(1S,2S,5R,7R,10R,11S,14R,15R,16R)-5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid |
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| Traditional Name | 12-epideoxycholate |
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| CAS Registry Number | 570-62-7 |
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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])CC[C@]2([H])C[C@H](O)CC[C@]12C |
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| InChI Identifier | InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21-,23+,24-/m1/s1 |
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| InChI Key | KXGVEGMKQFWNSR-MFSKYVBHSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as dihydroxy bile acids, alcohols and derivatives. Dihydroxy bile acids, alcohols and derivatives are compounds containing or derived from a bile acid or alcohol, and which bears exactly two carboxylic acid 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 | Dihydroxy bile acids, alcohols and derivatives |
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| Alternative Parents | |
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| Substituents | - Dihydroxy bile acid, alcohol, or derivatives
- 3-hydroxysteroid
- 3-alpha-hydroxysteroid
- 12-hydroxysteroid
- Hydroxysteroid
- Cyclic alcohol
- Secondary alcohol
- Carboxylic acid
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Organooxygen compound
- Organic oxygen compound
- Hydrocarbon derivative
- Organic oxide
- 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 | |
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