| Record Information |
|---|
| Version |
3.5 |
| Creation Date |
2006-05-22 08:17:53 -0600 |
| Update Date |
2013-02-08 17:11:54 -0700 |
| HMDB ID |
HMDB02431 |
| Secondary Accession Numbers |
None |
| Metabolite Identification |
|---|
| Common Name |
12b-Hydroxy-5b-cholanoic acid |
| Description |
12-hydroxy-(5b,12b)-Cholan-24-oic acid is a naturally occurring bile acid that has been identified in human bile. (PMID: 14167657  ). |
| Structure |
Download:
MOL |
SDF |
SMILES |
InChI
Display:
2D Structure |
3D Structure
|
| Synonyms |
- 12-Hydroxy-(5b,12b)-Cholan-24-oate
- 12-Hydroxy-(5b,12b)-Cholan-24-oic acid
- 12b-Hydroxy-5b-Cholan-24-oate
- 12b-Hydroxy-5b-Cholan-24-oic acid
- 12b-Hydroxy-5b-cholanic acid
- 12b-Hydroxy-5b-cholanoate
- 12b-Hydroxy-5b-cholanoic acid
- 12beta-Hydroxy-5beta-cholanoate
- 12beta-Hydroxy-5beta-cholanoic acid
|
| Chemical Formula |
C24H40O3 |
| Average Molecular Weight |
376.5726 |
| Monoisotopic Molecular Weight |
376.297745146 |
| IUPAC Name |
(4R)-4-[(1S,2S,7S,10R,11S,14R,15R,16R)-16-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid |
| Traditional IUPAC Name |
(4R)-4-[(1S,2S,7S,10R,11S,14R,15R,16R)-16-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid |
| CAS Registry Number |
15173-23-6 |
| 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 |
| 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 |
| InChI Key |
OBUOWZOYJNAMCZ-ORVKXXEISA-N |
| Chemical Taxonomy |
|---|
| Kingdom |
Organic Compounds |
| Super Class |
Lipids |
| Class |
Steroids and Steroid Derivatives |
| Sub Class |
Bile Acids, Alcohols and Derivatives |
| Other Descriptors |
- Aliphatic Homopolycyclic Compounds
- Bile Acids, Alcohols and Derivatives
- C24 bile acids, alcohols, and derivatives(Lipidmaps)
- Monohydroxy Bile Acids, Alcohols and Derivatives
|
| Substituents |
- 12 Hydroxy Steroid
- Bicyclohexane
- Carboxylic Acid
- Cyclic Alcohol
- Cyclohexane
- Decaline
- Secondary Alcohol
|
| Direct Parent |
Hydroxy Bile Acids, Alcohols and Derivatives |
| Ontology |
|---|
| Status |
Expected and Not Quantified |
| Origin |
|
| Biofunction |
- Cell signaling
- Fat solubilization and Waste products
- Fuel and energy storage
- Fuel or energy source
- Membrane integrity/stability
|
| Application |
- Nutrients
- Stabilizers
- Surfactants and Emulsifiers
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| 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 |
|---|
|
Not Available
|
| Biological Properties |
|---|
| Cellular Locations |
|
| Biofluid Locations |
Not Available
|
| Tissue Location |
Not Available
|
| Pathways |
Not Available
|
| Normal Concentrations |
|---|
|
Not Available |
| Abnormal Concentrations |
|---|
|
Not Available |
| Associated Disorders and Diseases |
|---|
| Disease References |
None |
| Associated OMIM IDs |
None |
| External Links |
|---|
| DrugBank ID |
Not Available |
| Phenol Explorer Compound ID |
Not Available |
| Phenol Explorer Metabolite ID |
Not Available |
| FoodDB ID |
FDB023003 |
| KNApSAcK ID |
Not Available |
| Chemspider ID |
4446900 |
| KEGG Compound ID |
Not Available |
| BioCyc ID |
Not Available |
| BiGG ID |
Not Available |
| Wikipedia Link |
Not Available |
| NuGOwiki Link |
HMDB02431 |
| Metagene Link |
HMDB02431 |
| METLIN ID |
Not Available |
| PubChem Compound |
5283812 |
| PDB ID |
Not Available |
| ChEBI ID |
Not Available |
| References |
|---|
| Synthesis Reference |
Not Available |
| Material Safety Data Sheet (MSDS) |
Not Available
|
| General References |
Not Available
|
