Name: Cholic acid
SKU: 81-25-4

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Basic Information

Molecular Structure:
CAS No.:	81-25-4
Name:	Cholic acid

Formula:	C₂₄H₄₀O₅
Molecular Weight:	408.579
Synonyms:	5β-Cholanicacid, 3α,7α,12α-trihydroxy- (7CI);Cholic acid (8CI);17b-[1-Methyl-3-carboxypropyl]etiocholane-3α,7α,12α-triol;3α,7α,12α-Trihydroxy-5b-cholan-24-oicacid;3α,7α,12α-Trihydroxy-5b-cholanic acid;3α,7α,12α-Trihydroxycholanicacid;5b-Cholanic acid-3α,7α,12α-triol;5b-Cholic acid;Cholalic acid;Cholalin;Colalin;NSC-6135;
EINECS:	201-337-8
Density:	1.185 g/cm³
Melting Point:	200-201 °C(lit.)
Boiling Point:	583.876 °C at 760 mmHg
Flash Point:	320.956 °C
Solubility:	insoluble in water, soluble in alcohol and acetic acid
Appearance:	white to light beige crystalline powder
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	24/25-36-26
PSA:	97.99000
LogP:	3.44870

Synthetic route

: 3-ketocholic acid, sodium salt

: 81-25-4
cholic acid

Conditions

Conditions	Yield
With phosphate buffer; 3α-HSDH from Pseudomonas paucimobilis; NAD; iso-butanol In water at 22℃; for 48h;	100%

: 1448-36-8
methyl cholate

: 81-25-4
cholic acid

Conditions

Conditions	Yield
With potassium hydroxide In methanol; water for 0.0666667h; microwave irradiation;	99%

: 850210-60-5
10-undecenyl 7α,12α,3α-trihydroxy-5β-cholan-24-oate

: 81-25-4
cholic acid

Conditions

Conditions	Yield
With potassium hydroxide In methanol; water for 0.1h; microwave irradiation;	98%

: 211448-18-9
octanyl cholate

: 81-25-4
cholic acid

Conditions

Conditions	Yield
With potassium hydroxide In methanol; water for 0.0833333h; microwave irradiation;	98%

: 15073-99-1, 47676-48-2, 101230-69-7, 101230-70-0
ethyl (3α,5β,7α,12α)-3,7,12-trihydroxycholan-24-oate

: 81-25-4
cholic acid

Conditions

Conditions	Yield
With potassium hydroxide In methanol; water for 0.0666667h; microwave irradiation;	97%
With sodium hydroxide In ethanol at 30℃; for 1h;	15 mg

: 105730-97-0
benzyl 3α,7α,12α-trihydroxyl-5β-cholestane-24-carboxylic ester

: 81-25-4
cholic acid

Conditions

Conditions	Yield
With potassium hydroxide In methanol; water for 0.0666667h; microwave irradiation;	96%

: 122752-67-4
(3α,5β,7α,12α)-3,7,12-trihydroxycholan-24-oic acid 1,1-dimethylethyl ester

: 81-25-4
cholic acid

Conditions

Conditions	Yield
With potassium hydroxide In methanol; water for 0.0666667h; microwave irradiation;	95%

: 76757-84-1
sodium N-nitrosotaurocholate

A: 107-36-8
2-hydroxyethanesulfonic acid

B: 81-25-4
cholic acid

Conditions

Conditions	Yield
With water at 37℃; Rate constant; Mechanism; pH 7.0 - 9.0;	A 61% B 94%

: 850210-62-7
octacos-10-enyl 7α,12α,3α-trihydroxy-5β-cholan-24-oate

: 81-25-4
cholic acid

Conditions

Conditions	Yield
With potassium hydroxide In methanol; water for 0.133333h; microwave irradiation;	94%

: 76757-85-2
N-nitrosoglycocholic acid

A: 79-14-1
glycolic Acid

B: 81-25-4
cholic acid

Conditions

Conditions	Yield
With water at 37℃; Rate constant; Mechanism; pH 7.0 - 9.0;	A 85% B 50%

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Consensus Reports

Reported in EPA TSCA Inventory.

Specification

The Cholic acid, with the CAS registry number 81-25-4, is also known as Cholan-24-oic acid, 3,7,12-trihydroxy-, (3alpha,5beta,7alpha,12alpha)-. Its EINECS registry number is 201-337-8. This chemical's molecular formula is C₂₄H₄₀O₅ and molecular weight is 408.5714. Its IUPAC name is called (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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. This chemical's classification code is Mutation data. Meanwhile, this product can be used as emulsifier.

Physical properties of Cholic acid: (1)ACD/LogP: 2.88; (2)ACD/LogD (pH 5.5): 2.064; (3)ACD/LogD (pH 7.4): 0.268; (4)ACD/BCF (pH 5.5): 13.885; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 133.915; (7)ACD/KOC (pH 7.4): 2.137; (8)#H bond acceptors: 5; (9)#H bond donors: 4; (10)#Freely Rotating Bonds: 7; (11)Index of Refraction: 1.558; (12)Molar Refractivity: 111.241 cm³; (13)Molar Volume: 344.844 cm³; (14)Surface Tension: 50.874 dyne/cm; (15)Density: 1.185 g/cm³; (16)Flash Point: 320.956 °C; (17)Enthalpy of Vaporization: 100.176 kJ/mol; (18)Boiling Point: 583.876 °C at 760 mmHg; (19)Vapour Pressure: 0 mmHg at 25°C.

Preparation of Cholic acid: the process of ethanol crystallization method are: (1)Hydrolysis of cattle, sheep bile acid; (2)Acidification of sodium hydroxide; (3)Dissolution, crystallization heavy crystallization of sulfuric acid crude bile acid; (4)Ethanol refined bile acid.

Cholic acid, along with chenodeoxycholic acid, is one of two major bile acids produced by the liver where it is synthesized from cholesterol. These derivatives are made from cholyl-CoA, which forms a conjugate with either glycine, or taurine, yielding glycocholic and taurocholic acid respectively. Cholic acid downregulates cholesterol-7-α-hydroxylase (rate-limiting step in bile acid synthesis), and cholesterol does the opposite. This is why chenodeoxycholic acid, and not cholic acid, can be used to treat gallstones (because decreasing bile acid synthesis would supersaturate the stones even more). Cholic acid and chenodeoxycholic acid are the most important human bile acids. Some other mammals synthesize predominantly deoxycholic acid.

When you are using this chemical, please be cautious about it as the following:
This chemical may cause inflammation to the skin or other mucous membranes. It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear suitable protective clothing.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C
(2)Isomeric SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4C@@]3(CC[C@H](C4)O)C)O)O)C
(3)InChI: InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1
(4)InChIKey: BHQCQFFYRZLCQQ-OELDTZBJSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intravenous	330mg/kg (330mg/kg)		Arzneimittel-Forschung. Drug Research. Vol. 20, Pg. 323, 1970.
mouse	LD50	oral	4950mg/kg (4950mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) GASTROINTESTINAL: ULCERATION OR BLEEDING FROM STOMACH GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA"	Eisei Shikenjo Hokoku. Bulletin of the Institute of Hygienic Sciences. Vol. (103), Pg. 29, 1985.

81-25-4

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Consensus Reports

Specification