| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-09-30 22:28:33 UTC |
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| Update Date | 2020-05-11 20:08:14 UTC |
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| BMDB ID | BMDB0000320 |
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| Secondary Accession Numbers | |
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| Metabolite Identification |
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| Common Name | 3a,4b,7a-Trihydroxy-5b-cholanoic acid |
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| Description | 3a,4b,7a-Trihydroxy-5b-cholanoic acid, also known as 3,4,7-trihydroxycholanoate or 3,4,7-tcoa, belongs to the class of organic compounds known as trihydroxy bile acids, alcohols and derivatives. These are prenol lipids structurally characterized by a bile acid or alcohol which bears three hydroxyl groups. 3a,4b,7a-Trihydroxy-5b-cholanoic 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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| 3a,4b,7a-Trihydroxy-5b-cholanoate | Generator | | 3,4,7-Trihydroxycholanoate | HMDB | | 3,4,7-Trihydroxycholanoic acid | HMDB | | 3a,4b,7a-Trihydroxy-5b-cholan-24-Oate | HMDB | | 3a,4b,7a-Trihydroxy-5b-cholan-24-Oic acid | HMDB | | 3alpha,4beta,7alpha-Trihydroxy-5beta-cholan-24-Oate | HMDB | | 3alpha,4beta,7alpha-Trihydroxy-5beta-cholan-24-Oic acid | HMDB | | 3alpha,4beta,7alpha-Trihydroxy-5beta-cholanoate | HMDB | | 3alpha,4beta,7alpha-Trihydroxy-5beta-cholanoic acid | HMDB | | 3 alpha,4 beta,7 alpha-Trihydroxy-5 beta-cholanoic acid | HMDB | | 3,4,7-TCOA | HMDB | | (4S)-4-[(1S,2R,5R,6R,7S,9R,10S,11S,15R)-5,6,9-Trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoate | HMDB |
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| Chemical Formula | C24H40O5 |
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| Average Molecular Weight | 408.5714 |
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| Monoisotopic Molecular Weight | 408.28757439 |
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| IUPAC Name | (4S)-4-[(1S,2R,5R,6R,7S,9R,10S,11S,15R)-5,6,9-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid |
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| Traditional Name | 3,4,7-trihydroxycholanoic acid |
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| CAS Registry Number | 117590-81-5 |
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| SMILES | [H][C@@]12CCC([C@@H](C)CCC(O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@H](O)C[C@]2([H])[C@@H](O)[C@H](O)CC[C@]12C |
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| InChI Identifier | InChI=1S/C24H40O5/c1-13(4-7-20(27)28)14-5-6-15-21-16(8-10-23(14,15)2)24(3)11-9-18(25)22(29)17(24)12-19(21)26/h13-19,21-22,25-26,29H,4-12H2,1-3H3,(H,27,28)/t13-,14?,15-,16-,17+,18+,19+,21-,22+,23+,24+/m0/s1 |
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| InChI Key | AIHWGPJJINPTRP-VSASKLEVSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as trihydroxy bile acids, alcohols and derivatives. These are prenol lipids structurally characterized by a bile acid or alcohol which bears three hydroxyl 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 | Trihydroxy bile acids, alcohols and derivatives |
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| Alternative Parents | |
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| Substituents | - Trihydroxy bile acid, alcohol, or derivatives
- 3-hydroxysteroid
- 4-hydroxysteroid
- 7-hydroxysteroid
- 3-alpha-hydroxysteroid
- Hydroxysteroid
- Cyclic alcohol
- Secondary alcohol
- Carboxylic acid derivative
- Carboxylic acid
- Polyol
- Monocarboxylic acid or derivatives
- Organic oxide
- Alcohol
- Organic oxygen compound
- Hydrocarbon derivative
- Carbonyl group
- Organooxygen compound
- 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 | 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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