| Record Information |
|---|
| Version | 1.0 |
|---|
| Creation Date | 2016-09-30 22:29:03 UTC |
|---|
| Update Date | 2020-05-11 20:20:30 UTC |
|---|
| BMDB ID | BMDB0000348 |
|---|
| Secondary Accession Numbers | |
|---|
| Metabolite Identification |
|---|
| Common Name | 3b,12a-Dihydroxy-5a-cholanoic acid |
|---|
| Description | 3b,12a-Dihydroxy-5a-cholanoic acid, also known as 3-epi-deoxycholate, 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 3b,12a-Dihydroxy-5a-cholanoic acid. |
|---|
| Structure | |
|---|
| Synonyms | | Value | Source |
|---|
| 3b,12a-Dihydroxy-5a-cholanoate | Generator | | 3-Epi-deoxycholate | HMDB | | 3-Epi-deoxycholic acid | HMDB | | 3b,12a-Dihydroxy-(5a)-cholan-24-Oate | HMDB | | 3b,12a-Dihydroxy-(5a)-cholan-24-Oic acid | HMDB | | (4R)-4-[(1S,2S,5S,7S,10R,11S,14R,15R,16S)-5,16-Dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoate | HMDB |
|
|---|
| Chemical Formula | C24H40O4 |
|---|
| Average Molecular Weight | 392.572 |
|---|
| Monoisotopic Molecular Weight | 392.292659768 |
|---|
| IUPAC Name | (4R)-4-[(1S,2S,5S,7S,10R,11S,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid |
|---|
| Traditional Name | 3-epi-deoxycholate |
|---|
| CAS Registry Number | 2569-04-2 |
|---|
| 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 |
|---|
| 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 |
|---|
| InChI Key | KXGVEGMKQFWNSR-UPSXFCICSA-N |
|---|
| Chemical Taxonomy |
|---|
| 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. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Lipids and lipid-like molecules |
|---|
| Class | Steroids and steroid derivatives |
|---|
| Sub Class | Bile acids, alcohols and derivatives |
|---|
| Direct Parent | Dihydroxy bile acids, alcohols and derivatives |
|---|
| Alternative Parents | |
|---|
| Substituents | - Dihydroxy bile acid, alcohol, or derivatives
- 3-hydroxysteroid
- 3-beta-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
|
|---|
| Molecular Framework | Aliphatic homopolycyclic compounds |
|---|
| External Descriptors | |
|---|
| Ontology |
|---|
| Status | Expected but not Quantified |
|---|
| Origin | |
|---|
| Biofunction | Not Available |
|---|
| Application | Not Available |
|---|
| Cellular locations | |
|---|
| Physical Properties |
|---|
| State | Solid |
|---|
| Experimental Properties | | Property | Value | Reference |
|---|
| Melting Point | Not Available | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | Not Available | Not Available | | LogP | Not Available | Not Available |
|
|---|
| Predicted Properties | |
|---|
| Spectra |
|---|
| Spectra | |
|---|
