| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-09-30 23:02:30 UTC |
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| Update Date | 2020-04-22 15:11:38 UTC |
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| BMDB ID | BMDB0003033 |
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| Secondary Accession Numbers | |
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| Metabolite Identification |
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| Common Name | Canrenone |
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| Description | Canrenone, also known as aldadiene or phanurane, belongs to the class of organic compounds known as steroid lactones. These are sterol lipids containing a lactone moiety linked to the steroid skeleton. Based on a literature review a significant number of articles have been published on Canrenone. |
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| Structure | |
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| Synonyms | | Value | Source |
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| Aldadiene | MeSH | | Phanurane | MeSH | | R.P., 11614 | MeSH | | SC-9376Canrenone | ChEMBL, HMDB | | 17-Hydroxy-3-oxo-17a-pregna-4,6-diene-21-carboxylic acid g-lactone | HMDB | | 17-Hydroxy-3-oxo-17a-pregna-4,6-diene-21-carboxylic acid lactone | HMDB | | 17a-(2-Carboxyethyl)-17b-hydroxyandrosta-4,6-dien-3-one lactone | HMDB | | 17b-Hydroxy-3-oxopregna-4,6-diene-21-carboxylic acid | HMDB | | 20-Spiroxa-4,6-diene-3,21-dione | HMDB | | 3'-(3-oxo-17b-Hydroxyandrosta-4,6-dien-17a-yl)-propionic acid lactone | HMDB | | 3-(17b-Hydroxy-3-oxoandrosta-4,6-dien-17a-yl)propionic acid g-lactone | HMDB | | 3-(17b-Hydroxy-3-oxoandrosta-4,6-dien-17a-yl)propionic acid lactone | HMDB | | 3-(3-oxo-17b-Hydroxy-4,6-androstadien-17a-yl)propionic acid g-lactone | HMDB |
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| Chemical Formula | C22H28O3 |
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| Average Molecular Weight | 340.4559 |
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| Monoisotopic Molecular Weight | 340.203844762 |
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| IUPAC Name | (1'S,2R,2'R,10'R,11'S,15'S)-2',15'-dimethylspiro[oxolane-2,14'-tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane]-6',8'-diene-5,5'-dione |
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| Traditional Name | (1'S,2R,2'R,10'R,11'S,15'S)-2',15'-dimethylspiro[oxolane-2,14'-tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane]-6',8'-diene-5,5'-dione |
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| CAS Registry Number | 976-71-6 |
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| SMILES | [H][C@@]12CC[C@@]3(CCC(=O)O3)[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/C22H28O3/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21)12-8-19(24)25-22/h3-4,13,16-18H,5-12H2,1-2H3/t16-,17+,18+,20+,21+,22-/m1/s1 |
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| InChI Key | UJVLDDZCTMKXJK-WNHSNXHDSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as steroid lactones. These are sterol lipids containing a lactone moiety linked to the steroid skeleton. |
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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 | Steroid lactones |
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| Direct Parent | Steroid lactones |
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| Alternative Parents | |
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| Substituents | - Steroid lactone
- 3-oxosteroid
- Oxosteroid
- Cyclohexenone
- Gamma butyrolactone
- Tetrahydrofuran
- Cyclic ketone
- Lactone
- Ketone
- Carboxylic acid ester
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Oxacycle
- Hydrocarbon derivative
- Organic oxide
- Organooxygen compound
- Organic oxygen compound
- Carbonyl group
- Aliphatic heteropolycyclic compound
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| Molecular Framework | Aliphatic heteropolycyclic compounds |
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| External Descriptors | Not Available |
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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 | - Cell membrane
- Cytoplasm
- Membrane
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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 | 150 °C | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | Not Available | Not Available | | LogP | 2.68 | HANSCH,C ET AL. (1995) |
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| Predicted Properties | |
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| Spectra |
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| Spectra | |
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