| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-09-30 22:35:41 UTC |
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| Update Date | 2020-05-11 20:21:27 UTC |
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| BMDB ID | BMDB0000733 |
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| Secondary Accession Numbers | |
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| Metabolite Identification |
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| Common Name | Hyodeoxycholic acid |
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| Description | Hyodeoxycholic acid, also known as hyodeoxycholate or 6a-hydroxylithocholate, 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. Hyodeoxycholic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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| Structure | |
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| Synonyms | | Value | Source |
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| Hyodeoxycholate | Generator | | 3a,6a-Dihydroxy-5b-cholan-24-Oate | HMDB | | 3a,6a-Dihydroxy-5b-cholan-24-Oic acid | HMDB | | 3a,6a-Dihydroxy-5b-cholanate | HMDB | | 3a,6a-Dihydroxy-5b-cholanic acid | HMDB | | 3a,6a-Dihydroxy-5b-cholanoate | HMDB | | 3a,6a-Dihydroxy-5b-cholanoic acid | HMDB | | 6a-Hydroxylithocholate | HMDB | | 6a-Hydroxylithocholic acid | HMDB | | 7-Deoxyhyocholate | HMDB | | 7-Deoxyhyocholic acid | HMDB | | a-Hyodeoxycholate | HMDB | | a-Hyodeoxycholic acid | HMDB | | alpha-Hyodeoxycholate | HMDB | | alpha-Hyodeoxycholic acid | HMDB | | Hyodesoxycholate | HMDB | | Hyodesoxycholic acid | HMDB | | Iodeoxycholate | HMDB | | Iodeoxycholic acid | HMDB | | 3,6-Dihydroxy-5alpha-cholanoic acid | HMDB | | NaHDC compound | HMDB | | Hyodeoxycholic acid, (3alpha,5beta,6beta)-isomer | HMDB | | Hyodeoxycholic acid, (3alpha,6beta)-isomer | HMDB | | Hyodeoxycholic acid, sodium salt | HMDB | | Murideoxycholic acid | HMDB | | Sodium hyodeoxycholate | HMDB | | (4R)-4-[(1S,2R,5R,8S,10S,11S,14R,15R)-5,8-Dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoate | HMDB | | Hyodeoxycholic acid | MeSH |
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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,8S,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,8S,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 | 83-49-8 |
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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)C2C[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-CDONHWFASA-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 | Not Available |
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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 | 198.5 °C | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | 0.0598 mg/mL | 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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