Introduction：Basic information about CAS 641-81-6|Chol-8(14)-en-24-oicacid, 3,12-dihydroxy-, (3a,5b,12a)-, including its chemical name, molecular formula, synonyms, physicochemical properties, and safety information, etc.
| Common Name | Chol-8(14)-en-24-oicacid, 3,12-dihydroxy-, (3a,5b,12a)- |
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| CAS Number | 641-81-6 | Molecular Weight | 390.56 |
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| Density | 1.17g/cm3 | Boiling Point | 560.5ºC at 760 mmHg |
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| Molecular Formula | C24H38O4 | Melting Point | 175-176ºC(lit.) |
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| MSDS | / | Flash Point | 306.8ºC |
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Names
| Name | (4R)-4-[(3R,5R,9R,10S,12S,13R,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid |
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| Synonym | More Synonyms |
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BiologicalActivity
| Description | Apocholic acid, a Bile acid, is an endogenous metabolite[1]. |
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| Related Catalog | Research Areas >>Metabolic Disease |
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| References | [1]. Liqing He, et al. Metabolic Profiling of Bile Acids in the Urine of Patients with Alcohol-Associated Liver Disease. Hepatol Commun. 2021 Jan 20;5(5):798-811. |
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Chemical & Physical Properties
| Density | 1.17g/cm3 |
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| Boiling Point | 560.5ºC at 760 mmHg |
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| Melting Point | 175-176ºC(lit.) |
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| Molecular Formula | C24H38O4 |
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| Molecular Weight | 390.56 |
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| Flash Point | 306.8ºC |
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| Exact Mass | 390.27700 |
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| PSA | 77.76000 |
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| LogP | 4.54210 |
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| Index of Refraction | 1.567 |
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| InChIKey | XWJTYEGVQBFZHI-IMPNNSMHSA-N |
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| SMILES | CC(CCC(=O)O)C1CCC2=C3CCC4CC(O)CCC4(C)C3CC(O)C21C |
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Toxicological Information
CHEMICAL IDENTIFICATION - RTECS NUMBER :
- FZ5075000
- CHEMICAL NAME :
- 5-beta-Chol-8(14)-en-24-oic acid, 3-alpha,12-alpha-dihydroxy-
- CAS REGISTRY NUMBER :
- 641-81-6
- BEILSTEIN REFERENCE NO. :
- 3222755
- LAST UPDATED :
- 199612
- DATA ITEMS CITED :
- 1
- MOLECULAR FORMULA :
- C24-H38-O4
- MOLECULAR WEIGHT :
- 390.62
- WISWESSER LINE NOTATION :
- L E5 B666TJ A1 DQ E1 FY1&2VQ OQ
HEALTH HAZARD DATAACUTE TOXICITY DATA - TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Subcutaneous
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 200 mg/kg/13W-I
- TOXIC EFFECTS :
- Tumorigenic - equivocal tumorigenic agent by RTECS criteria Tumorigenic - tumors at site of application
- REFERENCE :
- NATUAS Nature. (Nature Subscription Dept., POB 1018, Manasguan, NJ 08736) V.1- 1869- Volume(issue)/page/year: 190,1007,1961
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Safety Information
| WGK Germany | 3 |
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| RTECS | FZ5075000 |
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Synonyms
| Apocholic acid |
| a-apocholic acid |
| Apocholsaeure |
| acide apocholique |
