Record Information |
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Version | 1.0 |
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Creation Date | 2016-09-30 22:33:25 UTC |
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Update Date | 2020-05-21 16:28:48 UTC |
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BMDB ID | BMDB0000601 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Coprocholic acid |
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Description | Coprocholic acid, also known as coprocholate, 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. Coprocholic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. |
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Structure | |
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Synonyms | Value | Source |
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(3alpha,5beta,7alpha,12alpha)-3,7,12-Trihydroxycholestan-26-Oic acid | ChEBI | 3,7,12-Trihydroxycholestan-26-Oic acid | ChEBI | (3a,5b,7a,12a)-3,7,12-Trihydroxycholestan-26-Oate | Generator | (3a,5b,7a,12a)-3,7,12-Trihydroxycholestan-26-Oic acid | Generator | (3alpha,5beta,7alpha,12alpha)-3,7,12-Trihydroxycholestan-26-Oate | Generator | (3Α,5β,7α,12α)-3,7,12-trihydroxycholestan-26-Oate | Generator | (3Α,5β,7α,12α)-3,7,12-trihydroxycholestan-26-Oic acid | Generator | 3,7,12-Trihydroxycholestan-26-Oate | Generator | Coprocholate | Generator | 3a,7a,12a-Trihydroxy-(6ci,7ci,8ci)5b-cholestan-26-Oate | HMDB | 3a,7a,12a-Trihydroxy-(6ci,7ci,8ci)5b-cholestan-26-Oic acid | HMDB | 3a,7a,12a-Trihydroxy-5b-cholestan-26-Oate | HMDB | 3a,7a,12a-Trihydroxy-5b-cholestan-26-Oic acid | HMDB | 3a,7a,12a-Trihydroxycoprostanate | HMDB | 3a,7a,12a-Trihydroxycoprostanic acid | HMDB | 5b-Cholestane-3a,7a,12a-triol-26-Oate | HMDB | 5b-Cholestane-3a,7a,12a-triol-26-Oic acid | HMDB | 3 alpha,7 alpha,12 alpha-Trihydroxy-5-beta-cholestan-26-Oic acid | HMDB | 3,7,12-Trihydroxycholestan-26-Oic acid, (25R)-isomer | HMDB | 3,7,12-Trihydroxycholestan-26-Oic acid, (25S)-isomer | HMDB | 3Α,7α,12α-trihydroxy-5β-cholestan-26-Oic acid | HMDB | 3Α,7α,12α-trihydroxycoprostanic acid | HMDB | 5Β-cholestane-3α,7α,12α-triol-26-Oic acid | HMDB | 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestan-26-Oic acid | HMDB | 3alpha,7alpha,12alpha-Trihydroxycoprostanic acid | HMDB | 5beta-Cholestane-3alpha,7alpha,12alpha-triol-26-Oic acid | HMDB | Trihydroxycoprostanic acid | HMDB | Trihydroxycoprostanoic acid | HMDB | 3a,7a,12a-Trihydroxy-5b-cholestanoic acid | HMDB | 3a,7a,12a-Trihydroxy-5b-cholestanoate | HMDB | 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestanoate | HMDB | 3Α,7α,12α-trihydroxy-5β-cholestanoate | HMDB | 3Α,7α,12α-trihydroxy-5β-cholestanoic acid | HMDB | Coprocholic acid | HMDB, ChEBI |
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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 | (6R)-2-methyl-6-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]heptanoic acid |
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Traditional Name | (6R)-2-methyl-6-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]heptanoic acid |
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CAS Registry Number | 547-98-8 |
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SMILES | [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCCC(C)C(O)=O |
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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-VCVMUKOKSA-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 | |
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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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