| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-09-30 22:29:52 UTC |
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| Update Date | 2020-05-11 20:20:42 UTC |
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| BMDB ID | BMDB0000391 |
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| Secondary Accession Numbers | |
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| Metabolite Identification |
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| Common Name | 7-Ketodeoxycholic acid |
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| Description | 7-Ketodeoxycholic acid, also known as 7-oxodeoxycholate, 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. 7-Ketodeoxycholic 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,12alpha)-3,12-Dihydroxy-7-oxocholan-24-Oic acid | ChEBI | | 3alpha,12alpha-Dihydroxy-7-keto-5beta-cholanoic acid | ChEBI | | 3alpha,12alpha-Dihydroxy-7-oxo-5beta-cholanate | ChEBI | | 3alpha,12alpha-Diol-7-one-5beta-cholanoic acid | ChEBI | | 7-Oxodeoxycholic acid | ChEBI | | (3a,5b,12a)-3,12-Dihydroxy-7-oxocholan-24-Oate | Generator | | (3a,5b,12a)-3,12-Dihydroxy-7-oxocholan-24-Oic acid | Generator | | (3alpha,5beta,12alpha)-3,12-Dihydroxy-7-oxocholan-24-Oate | Generator | | (3Α,5β,12α)-3,12-dihydroxy-7-oxocholan-24-Oate | Generator | | (3Α,5β,12α)-3,12-dihydroxy-7-oxocholan-24-Oic acid | Generator | | 3a,12a-Dihydroxy-7-keto-5b-cholanoate | Generator | | 3a,12a-Dihydroxy-7-keto-5b-cholanoic acid | Generator | | 3alpha,12alpha-Dihydroxy-7-keto-5beta-cholanoate | Generator | | 3Α,12α-dihydroxy-7-keto-5β-cholanoate | Generator | | 3Α,12α-dihydroxy-7-keto-5β-cholanoic acid | Generator | | 3a,12a-Dihydroxy-7-oxo-5b-cholanate | Generator | | 3a,12a-Dihydroxy-7-oxo-5b-cholanic acid | Generator | | 3alpha,12alpha-Dihydroxy-7-oxo-5beta-cholanic acid | Generator | | 3Α,12α-dihydroxy-7-oxo-5β-cholanate | Generator | | 3Α,12α-dihydroxy-7-oxo-5β-cholanic acid | Generator | | 3a,12a-Diol-7-one-5b-cholanoate | Generator | | 3a,12a-Diol-7-one-5b-cholanoic acid | Generator | | 3alpha,12alpha-Diol-7-one-5beta-cholanoate | Generator | | 3Α,12α-diol-7-one-5β-cholanoate | Generator | | 3Α,12α-diol-7-one-5β-cholanoic acid | Generator | | 7-Oxodeoxycholate | Generator | | 7-Ketodeoxycholate | Generator | | (3a,5b,12a)-3,12-Dihydroxy-7-oxo-cholan-24-Oate | HMDB | | (3a,5b,12a)-3,12-Dihydroxy-7-oxo-cholan-24-Oic acid | HMDB | | 3 alpha,12 alpha-Diol-7-one-5 beta-cholanoate | HMDB | | 3 alpha,12 alpha-Diol-7-one-5 beta-cholanoic acid | HMDB | | 3 alpha,7 alpha-Dihydroxy-7-keto-5 beta-cholanoate | HMDB | | 3 alpha,7 alpha-Dihydroxy-7-keto-5 beta-cholanoic acid | HMDB | | 3a,12a-Dihydroxy-7-oxo-5b-cholan-24-Oate | HMDB | | 3a,12a-Dihydroxy-7-oxo-5b-cholan-24-Oic acid | HMDB | | 7-Ketodeoxycholic acid, (3alpha,12alpha)-isomer | HMDB | | (4R)-4-[(1S,2S,5R,7S,10R,11S,14R,15R,16S)-5,16-Dihydroxy-2,15-dimethyl-9-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoate | HMDB | | 7-Ketodeoxycholic acid | ChEBI |
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| Chemical Formula | C24H38O5 |
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| Average Molecular Weight | 406.5555 |
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| Monoisotopic Molecular Weight | 406.271924326 |
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| IUPAC Name | (4R)-4-[(1S,2S,5R,7S,10R,11S,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyl-9-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid |
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| Traditional Name | 7-ketodeoxycholic acid |
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| CAS Registry Number | 911-40-0 |
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| SMILES | [H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)[C@@H](O)C[C@@]1([H])[C@@]2([H])C(=O)C[C@]2([H])C[C@H](O)CC[C@]12C |
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| InChI Identifier | InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-18,20,22,25,27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,20+,22+,23+,24-/m1/s1 |
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| InChI Key | RHCPKKNRWFXMAT-RRWYKFPJSA-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
- 7-oxosteroid
- 3-alpha-hydroxysteroid
- 12-hydroxysteroid
- Oxosteroid
- Hydroxysteroid
- Cyclic alcohol
- Secondary alcohol
- Ketone
- 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 | Not Available | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | |
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