| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-09-30 22:31:17 UTC |
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| Update Date | 2020-05-11 20:20:58 UTC |
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| BMDB ID | BMDB0000476 |
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| Secondary Accession Numbers | |
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| Metabolite Identification |
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| Common Name | 3-Oxo-4,6-choladienoic acid |
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| Description | 3-Oxo-4,6-choladienoic acid, also known as 3-oxo-4,6-choladien-24-Oate, belongs to the class of organic compounds known as bile acids, alcohols and derivatives. These are organic compounds containing an alcohol or acid derivative of cholic acid. 3-Oxo-4,6-choladienoic 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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| 3-oxo-4,6-Choladienoate | Generator | | 3-oxo-4,6-Choladien-24-Oate | HMDB | | 3-oxo-4,6-Choladien-24-Oic acid | HMDB | | 3-Oxochola-4,6-dien-24-Oate | HMDB | | (4R)-4-[(1S,2R,10S,11S,14R,15R)-2,15-Dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-6,8-dien-14-yl]pentanoate | HMDB | | 3-oxo-4,6-Choladienoic acid | ChEBI |
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| Chemical Formula | C24H34O3 |
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| Average Molecular Weight | 370.525 |
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| Monoisotopic Molecular Weight | 370.250794954 |
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| IUPAC Name | (4R)-4-[(1S,2R,10S,11S,14R,15R)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-6,8-dien-14-yl]pentanoic acid |
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| Traditional Name | 3-oxo-4,6-choladienoic acid |
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| CAS Registry Number | 88179-71-9 |
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| SMILES | [H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C=CC2=CC(=O)CC[C@]12C |
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| InChI Identifier | InChI=1S/C24H34O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h5-6,14-15,18-21H,4,7-13H2,1-3H3,(H,26,27)/t15-,18+,19-,20+,21+,23+,24-/m1/s1 |
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| InChI Key | CREVIXFSUWYGRJ-IHMUCKAYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as bile acids, alcohols and derivatives. These are organic compounds containing an alcohol or acid derivative of cholic acid. |
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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 | Bile acids, alcohols and derivatives |
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| Alternative Parents | |
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| Substituents | - Bile acid, alcohol, or derivatives
- Oxosteroid
- 3-oxosteroid
- Cyclohexenone
- Cyclic ketone
- Ketone
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- 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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| Synthesis Reference | Takehara, Jun; Fujiwara, Naoya; Endou, Kyouko; Kawai, Junya; Hosokawa, Akemi; Sumitani, Naoko. Process for production of steroids. PCT Int. Appl. (2007), 138pp. |
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