| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-09-30 22:36:57 UTC |
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| Update Date | 2020-05-11 20:21:40 UTC |
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| BMDB ID | BMDB0000811 |
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| Secondary Accession Numbers | |
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| Metabolite Identification |
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| Common Name | Murocholic acid |
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| Description | Murocholic acid, also known as murideoxycholate or nahdc compound, 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 Murocholic acid. |
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| Structure | |
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| Synonyms | | Value | Source |
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| 3alpha,6beta-Dihydroxy-5beta-cholanic acid | ChEBI | | 6beta-Hydroxylithocholate | ChEBI | | 6beta-Hydroxylithocholic acid | ChEBI | | Murideoxycholate | ChEBI | | 3a,6b-Dihydroxy-5b-cholanate | Generator | | 3a,6b-Dihydroxy-5b-cholanic acid | Generator | | 3alpha,6beta-Dihydroxy-5beta-cholanate | Generator | | 3Α,6β-dihydroxy-5β-cholanate | Generator | | 3Α,6β-dihydroxy-5β-cholanic acid | Generator | | 6b-Hydroxylithocholate | Generator | | 6b-Hydroxylithocholic acid | Generator | | 6Β-hydroxylithocholate | Generator | | 6Β-hydroxylithocholic acid | Generator | | Murideoxycholic acid | Generator | | Murocholate | Generator | | 3a,6b-Dihydroxy-5b-cholan-24-Oate | HMDB | | 3a,6b-Dihydroxy-5b-cholan-24-Oic acid | HMDB | | 3a,6b-Dihydroxy-5b-cholanoate | HMDB | | 3a,6b-Dihydroxy-5b-cholanoic acid | HMDB | | 3a,6b-Dihydroxycholanoate | HMDB | | 3a,6b-Dihydroxycholanoic acid | HMDB | | 3,6-Dihydroxy-5alpha-cholanoic acid | HMDB | | NaHDC compound | HMDB | | Hyodeoxycholic acid | HMDB | | Hyodeoxycholic acid, (3alpha,5beta,6beta)-isomer | HMDB | | Hyodeoxycholic acid, (3alpha,6beta)-isomer | HMDB | | Hyodeoxycholic acid, sodium salt | HMDB | | Hyodesoxycholic acid | HMDB | | Sodium hyodeoxycholate | HMDB | | Murocholic acid | ChEBI |
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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,2R,5R,7R,8R,10S,11S,14R,15R)-5,8-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid |
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| Traditional Name | (4R)-4-[(1S,2R,5R,7R,8R,10S,11S,14R,15R)-5,8-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid |
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| CAS Registry Number | 668-49-5 |
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| SMILES | [H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C[C@@H](O)[C@]2([H])C[C@H](O)CC[C@]12C |
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| InChI Identifier | InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/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 | DGABKXLVXPYZII-PLYQRAMGSA-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
- 6-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 | 3.08 | RODA,A ET AL. (1990) |
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| Predicted Properties | |
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| Spectra |
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| Spectra | |
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