| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-09-30 23:06:25 UTC |
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| Update Date | 2020-04-22 15:12:51 UTC |
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| BMDB ID | BMDB0003873 |
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| Secondary Accession Numbers | |
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| Metabolite Identification |
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| Common Name | 3a,7a,12a-Trihydroxy-5b-cholestanoic acid |
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| Description | 3a,7a,12a-Trihydroxy-5b-cholestanoic acid 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. Based on a literature review a significant number of articles have been published on 3a,7a,12a-Trihydroxy-5b-cholestanoic acid. |
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| Structure | |
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| Synonyms | | Value | Source |
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| (3alpha,5beta,7alpha,12alpha,25R)-3,7,12-Trihydroxycholestan-26-Oic acid | ChEBI | | (3a,5b,7a,12a,25R)-3,7,12-Trihydroxycholestan-26-Oate | Generator | | (3a,5b,7a,12a,25R)-3,7,12-Trihydroxycholestan-26-Oic acid | Generator | | (3alpha,5beta,7alpha,12alpha,25R)-3,7,12-Trihydroxycholestan-26-Oate | Generator | | (3Α,5β,7α,12α,25R)-3,7,12-trihydroxycholestan-26-Oate | Generator | | (3Α,5β,7α,12α,25R)-3,7,12-trihydroxycholestan-26-Oic acid | Generator | | 3a,7a,12a-Trihydroxy-5b-cholestanoate | Generator | | (25R)-3-alpha,7-alpha,12-alpha-Trihydroxy-5-beta-cholestan-26-Oate | HMDB | | (25R)-3-alpha,7-alpha,12-alpha-Trihydroxy-5-beta-cholestan-26-Oic acid | HMDB | | 3-alpha,7-alpha,12-alpha-Trihydroxy-5-beta-cholestanate | HMDB | | 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestanoate | HMDB | | 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestanoic acid | HMDB |
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| Chemical Formula | C27H46O5 |
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| Average Molecular Weight | 450.6511 |
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| Monoisotopic Molecular Weight | 450.334524582 |
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| IUPAC Name | (2R,6R)-2-methyl-6-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]heptanoic acid |
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| Traditional Name | (2R,6R)-2-methyl-6-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]heptanoic acid |
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| CAS Registry Number | 547-98-8 |
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| SMILES | [H][C@@]12CC[C@H]([C@H](C)CCC[C@@H](C)C(O)=O)[C@@]1(C)[C@@H](O)C[C@@]1([H])[C@@]2([H])[C@H](O)C[C@]2([H])C[C@H](O)CC[C@]12C |
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| InChI Identifier | InChI=1S/C27H46O5/c1-15(6-5-7-16(2)25(31)32)19-8-9-20-24-21(14-23(30)27(19,20)4)26(3)11-10-18(28)12-17(26)13-22(24)29/h15-24,28-30H,5-14H2,1-4H3,(H,31,32)/t15-,16-,17+,18-,19-,20+,21+,22-,23+,24+,26+,27-/m1/s1 |
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| InChI Key | CNWPIIOQKZNXBB-WBYPBBSPSA-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
- Steroid acid
- 3-hydroxysteroid
- 12-hydroxysteroid
- 7-hydroxysteroid
- 3-alpha-hydroxysteroid
- Hydroxysteroid
- Medium-chain fatty acid
- Hydroxy fatty acid
- Fatty acyl
- Fatty acid
- Cyclic alcohol
- Secondary alcohol
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Polyol
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Carbonyl group
- Alcohol
- Aliphatic homopolycyclic compound
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| Molecular Framework | Aliphatic homopolycyclic compounds |
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| External Descriptors | - 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oic acid (CHEBI:48043 )
- C27 bile acids, alcohols, and derivatives (LMST04030151 )
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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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