(3Alpha,5beta,7alpha,12beta)-3-(3-Carboxy-1-oxopropoxy)-7,12-dihydroxycholan-24-oic acid (CHEM076992)
| Record Information | |||||||||
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| Version | 1.0 | ||||||||
| Creation Date | 2026-04-04 17:11:28 UTC | ||||||||
| Update Date | 2026-04-04 17:11:28 UTC | ||||||||
| Accession Number | CHEM076992 | ||||||||
| Identification | |||||||||
| Common Name | (3Alpha,5beta,7alpha,12beta)-3-(3-Carboxy-1-oxopropoxy)-7,12-dihydroxycholan-24-oic acid | ||||||||
| Class | Small Molecule | ||||||||
| Description | Not Available | ||||||||
| Contaminant Sources | Not Available | ||||||||
| Contaminant Type | Not Available | ||||||||
| Chemical Structure |  | ||||||||
| Synonyms | Not Available | ||||||||
| Chemical Formula | C28H44O8 | ||||||||
| Average Molecular Mass | 508.652 g/mol | ||||||||
| Monoisotopic Mass | 508.304 g/mol | ||||||||
| CAS Registry Number | 94159-47-4 | ||||||||
| IUPAC Name | (4R)-4-[(3R,5R,7R,8R,9S,10S,12R,13R,14S,17R)-3-(3-carboxypropanoyloxy)-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid | ||||||||
| Traditional Name | Not Available | ||||||||
| SMILES | C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C)OC(=O)CCC(O)=O | ||||||||
| InChI Identifier | InChI=1S/C28H44O8/c1-15(4-7-23(31)32)18-5-6-19-26-20(14-22(30)28(18,19)3)27(2)11-10-17(12-16(27)13-21(26)29)36-25(35)9-8-24(33)34/h15-22,26,29-30H,4-14H2,1-3H3,(H,31,32)(H,33,34)/t15-,16?,17-,18-,19+,20+,21-,22-,26+,27+,28-/m1/s1 | ||||||||
| InChI Key | HCNXRYWFDFDKOR-LVLJDNOQSA-N | ||||||||
| Chemical Taxonomy | |||||||||
| Classification | Not classified | ||||||||
| Biological Properties | |||||||||
| Status | Detected and Not Quantified | ||||||||
| Origin | Not Available | ||||||||
| Cellular Locations | Not Available | ||||||||
| Biofluid Locations | Not Available | ||||||||
| Tissue Locations | Not Available | ||||||||
| Pathways | Not Available | ||||||||
| Applications | Not Available | ||||||||
| Biological Roles | Not Available | ||||||||
| Chemical Roles | Not Available | ||||||||
| Physical Properties | |||||||||
| State | Not Available | ||||||||
| Appearance | Not Available | ||||||||
| Experimental Properties |
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| Predicted Properties | Not Available | ||||||||
| Spectra | |||||||||
| Spectra |
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| Toxicity Profile | |||||||||
| Route of Exposure | Not Available | ||||||||
| Mechanism of Toxicity | Not Available | ||||||||
| Metabolism | Not Available | ||||||||
| Toxicity Values | Not Available | ||||||||
| Lethal Dose | Not Available | ||||||||
| Carcinogenicity (IARC Classification) | Not Available | ||||||||
| Uses/Sources | Not Available | ||||||||
| Minimum Risk Level | Not Available | ||||||||
| Health Effects | Not Available | ||||||||
| Symptoms | Not Available | ||||||||
| Treatment | Not Available | ||||||||
| Concentrations | |||||||||
| Not Available | |||||||||
| External Links | |||||||||
| Identifiers | Not Available | ||||||||
| References | |||||||||
| Synthesis Reference | Not Available | ||||||||
| MSDS | Not Available | ||||||||
| General References | Not Available | ||||||||
