| Record Information |
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| Version | 1.0 |
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| Creation Date | 2020-03-26 13:18:18 UTC |
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| Update Date | 2020-05-11 20:28:00 UTC |
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| BMDB ID | BMDB0109611 |
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| Secondary Accession Numbers | None |
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| Metabolite Identification |
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| Common Name | 7alpha-Hydroxy-3-oxo-5beta-cholan-24-oic acid |
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| Description | 7alpha-Hydroxy-3-oxo-5beta-cholan-24-oic acid, also known as 3-dehydrochenodeoxycholic acid or (5b,7a)-7-hydroxy-3-oxocholan-24-Oate, belongs to the class of organic compounds known as monohydroxy bile acids, alcohols and derivatives. These are bile acids, alcohols or any of their derivatives bearing a hydroxyl group. Based on a literature review very few articles have been published on 7alpha-Hydroxy-3-oxo-5beta-cholan-24-oic acid. |
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| Structure | |
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| Synonyms | | Value | Source |
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| (5beta,7alpha)-7-Hydroxy-3-oxocholan-24-Oic acid | ChEBI | | 3-Dehydrochenodeoxycholic acid | ChEBI | | 3-Oxochenodeoxycholic acid | ChEBI | | Dehydrochenodeoxycholic acid | ChEBI | | (5b,7a)-7-Hydroxy-3-oxocholan-24-Oate | Generator | | (5b,7a)-7-Hydroxy-3-oxocholan-24-Oic acid | Generator | | (5beta,7alpha)-7-Hydroxy-3-oxocholan-24-Oate | Generator | | (5Β,7α)-7-hydroxy-3-oxocholan-24-Oate | Generator | | (5Β,7α)-7-hydroxy-3-oxocholan-24-Oic acid | Generator | | 3-Dehydrochenodeoxycholate | Generator | | 3-Oxochenodeoxycholate | Generator | | Dehydrochenodeoxycholate | Generator | | 7a-Hydroxy-3-oxo-5b-cholan-24-Oate | Generator | | 7a-Hydroxy-3-oxo-5b-cholan-24-Oic acid | Generator | | 7alpha-Hydroxy-3-oxo-5beta-cholan-24-Oate | Generator | | 7Α-hydroxy-3-oxo-5β-cholan-24-Oate | Generator | | 7Α-hydroxy-3-oxo-5β-cholan-24-Oic acid | Generator | | 7α-Hydroxy-3-oxo-5β-cholanic acid | HMDB | | 3-Oxo-7α-hydroxy-5β-cholanic acid | HMDB | | 3-Oxo-7α-hydroxycholan-24-oic acid | HMDB | | 3-keto-7α-Hydroxy-5β-cholanic acid | HMDB | | 7α-Hydroxy-3-oxo-5β-cholanoic acid | HMDB | | 7a-Hydroxy-3-oxo-5b-cholanoic acid | HMDB | | 7alpha-Hydroxy-3-oxo-5beta-cholanoic acid | HMDB | | (4R)-4-[(1S,2S,7R,9R,10R,11S,14R,15R)-9-Hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoate | Generator, HMDB |
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| Chemical Formula | C24H38O4 |
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| Average Molecular Weight | 390.564 |
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| Monoisotopic Molecular Weight | 390.277009704 |
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| IUPAC Name | (4R)-4-[(1S,2S,7R,9R,10R,11S,14R,15R)-9-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid |
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| Traditional Name | (4R)-4-[(1S,2S,7R,9R,10R,11S,14R,15R)-9-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid |
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| CAS Registry Number | Not Available |
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| SMILES | [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O |
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| InChI Identifier | InChI=1S/C24H38O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-15,17-20,22,26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,17-,18+,19+,20-,22+,23+,24-/m1/s1 |
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| InChI Key | KNVADAPHVNKTEP-CIGXQKLNSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as monohydroxy bile acids, alcohols and derivatives. These are bile acids, alcohols or any of their derivatives bearing a hydroxyl group. |
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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 | Monohydroxy bile acids, alcohols and derivatives |
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| Alternative Parents | |
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| Substituents | - Monohydroxy bile acid, alcohol, or derivatives
- 3-oxosteroid
- Hydroxysteroid
- Oxosteroid
- 7-hydroxysteroid
- 3-oxo-5-beta-steroid
- Cyclic alcohol
- Secondary alcohol
- Ketone
- Cyclic ketone
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organooxygen compound
- Organic oxygen compound
- Alcohol
- Carbonyl group
- Hydrocarbon derivative
- Organic oxide
- 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 | Not Available |
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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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