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Product No: AB4178

Chenodeoxycholic Acid, 97%

Name: Chenodeoxycholic Acid
Brand: Chempure

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CAS Number

474-25-9

Molecular Weight

392.58

Formula

C24H40O4

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IUPAC name	(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-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
canonical smiles	CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C
inchi	InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1
inchi key	RUDATBOHQWOJDD-BSWAIDMHSA-N
molecular formula	C24H40O4
synonyms	chenodeoxycholic acid Chenodiol 474-25-9 Chenix Chenic acid
Compound Description	Chenodeoxycholic acid is a dihydroxy-5beta-cholanic acid that is -cholan-24-oic acid substituted by hydroxy groups at positions 3 and 7 respectively. It has a role as a human metabolite and a mouse metabolite. It is a bile acid, a dihydroxy-5beta-cholanic acid and a C24-steroid. It is a conjugate acid of a chenodeoxycholate. Chenodeoxycholic acid is an epimer of ursodeoxycholic acid . Chenodeoxycholic acid is a bile acid naturally found in the body. It works by dissolving the cholesterol that makes gallstones and inhibiting production of cholesterol in the liver and absorption in the intestines, which helps to decrease the formation of gallstones. It can also reduce the amount of other bile acids that can be harmful to liver cells when levels are elevated. Chenodeoxycholic acid is a primary bile acid, synthesized in the liver and present in high concentrations in bile that is used therapeutically to dissolve cholesterol gallstones. Chronic therapy is associated with transient elevations in serum aminotransferase levels in up to 30% of patients, but chenodiol has been linked to only rare instances of clinically apparent liver injury with jaundice. Chenodeoxycholic acid is a natural product found in Homo sapiens and Ganoderma lucidum with data available. A bile acid, usually conjugated with either glycine or taurine. It acts as a detergent to solubilize fats for intestinal absorption and is reabsorbed by the small intestine. It is used as cholagogue, a choleretic laxative, and to prevent or dissolve gallstones.

Computed Properties

Molecular Weight:	392.6 g/mol
XLogP3:	4.9
Hydrogen Bond Donor Count:	3
Hydrogen Bond Acceptor Count:	4
Rotatable Bond Count:	4
Exact Mass:	392.29265975 g/mol
Monoisotopic Mass:	392.29265975 g/mol
Topological Polar Surface Area:	77.8 Å²
Heavy Atom Count:	28
Formal Charge:	0
Complexity:	605
Isotope Atom Count:	0
Defined Atom Stereocenter Count:	10
Undefined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
Covalently-Bonded Unit Count:	1
Compound Is Canonicalized:	Yes

Related Compounds

Cholic Acid

Deoxycholic Acid

Lithocholic acid

Chenodiol

Ursodiol

Dehydrocholic acid

Obeticholic Acid

Hyodeoxycholic acid

Sodium deoxycholate

Glycochenodeoxycholic acid

Cholan-24-oic acid, 3,7,12-trihydroxy-, (3alpha,5beta,7alpha,12alpha)-

3b-Hydroxy-5-cholenoic acid

Isoursodeoxycholic acid

Dehydrolithocholic acid

3Alpha,7Alpha,12Alpha-trihydroxy-5Beta-cholestan-26-oic acid

hazard signal	Warning
hazard classes and categories	Acute Tox. 4 (18.18%) Skin Irrit. 2 (45.45%) Eye Irrit. 2 (45.45%) STOT SE 3 (18.18%) Repr. 2 (36.36%)
precautionary statement codes	P203, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
hazard statements	H302 (18.18%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (18.18%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (45.45%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (45.45%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (18.18%): Harmful if inhaled [Warning Acute toxicity, inhalation] H335 (18.18%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] H361 (36.36%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity]

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Documentation

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Lot Number

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CAS #

*This document is like a lab demo—an example Certificate of Analysis (COA) that showcases what a COA looks like but may not match the latest batch in all its glory. Think of it as a chemistry experiment: close, but not quite the final reaction!

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About this item

IUPAC name	(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-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
canonical smiles	CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C
inchi	InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1
inchi key	RUDATBOHQWOJDD-BSWAIDMHSA-N
molecular formula	C24H40O4
synonyms	chenodeoxycholic acid Chenodiol 474-25-9 Chenix Chenic acid
Compound Description	Chenodeoxycholic acid is a dihydroxy-5beta-cholanic acid that is -cholan-24-oic acid substituted by hydroxy groups at positions 3 and 7 respectively. It has a role as a human metabolite and a mouse metabolite. It is a bile acid, a dihydroxy-5beta-cholanic acid and a C24-steroid. It is a conjugate acid of a chenodeoxycholate. Chenodeoxycholic acid is an epimer of ursodeoxycholic acid . Chenodeoxycholic acid is a bile acid naturally found in the body. It works by dissolving the cholesterol that makes gallstones and inhibiting production of cholesterol in the liver and absorption in the intestines, which helps to decrease the formation of gallstones. It can also reduce the amount of other bile acids that can be harmful to liver cells when levels are elevated. Chenodeoxycholic acid is a primary bile acid, synthesized in the liver and present in high concentrations in bile that is used therapeutically to dissolve cholesterol gallstones. Chronic therapy is associated with transient elevations in serum aminotransferase levels in up to 30% of patients, but chenodiol has been linked to only rare instances of clinically apparent liver injury with jaundice. Chenodeoxycholic acid is a natural product found in Homo sapiens and Ganoderma lucidum with data available. A bile acid, usually conjugated with either glycine or taurine. It acts as a detergent to solubilize fats for intestinal absorption and is reabsorbed by the small intestine. It is used as cholagogue, a choleretic laxative, and to prevent or dissolve gallstones.

Computed Properties

Molecular Weight:	392.6 g/mol
XLogP3:	4.9
Hydrogen Bond Donor Count:	3
Hydrogen Bond Acceptor Count:	4
Rotatable Bond Count:	4
Exact Mass:	392.29265975 g/mol
Monoisotopic Mass:	392.29265975 g/mol
Topological Polar Surface Area:	77.8 Å²
Heavy Atom Count:	28
Formal Charge:	0
Complexity:	605
Isotope Atom Count:	0
Defined Atom Stereocenter Count:	10
Undefined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
Covalently-Bonded Unit Count:	1
Compound Is Canonicalized:	Yes

Related Compounds

Cholic Acid

Deoxycholic Acid

Lithocholic acid

Chenodiol

Ursodiol

Dehydrocholic acid

Obeticholic Acid

Hyodeoxycholic acid

Sodium deoxycholate

Glycochenodeoxycholic acid

Cholan-24-oic acid, 3,7,12-trihydroxy-, (3alpha,5beta,7alpha,12alpha)-

3b-Hydroxy-5-cholenoic acid

Isoursodeoxycholic acid

Dehydrolithocholic acid

3Alpha,7Alpha,12Alpha-trihydroxy-5Beta-cholestan-26-oic acid

hazard signal	Warning
hazard classes and categories	Acute Tox. 4 (18.18%) Skin Irrit. 2 (45.45%) Eye Irrit. 2 (45.45%) STOT SE 3 (18.18%) Repr. 2 (36.36%)
precautionary statement codes	P203, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
hazard statements	H302 (18.18%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (18.18%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (45.45%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (45.45%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (18.18%): Harmful if inhaled [Warning Acute toxicity, inhalation] H335 (18.18%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] H361 (36.36%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity]

Product No: AB4178

Chenodeoxycholic Acid, 97%

Product No: AB4178

About this item

NAME AND IDENTIFIERS

CHEMICAL AND PHYSICAL PROPERTIES

Related Compounds

SAFETY AND HAZARDS

About this item

Documentation

Certificate of Analysis

Require a Sample Certificate of Analysis (COA) ?

Reviews

Product No: AB4178

About this item

NAME AND IDENTIFIERS

CHEMICAL AND PHYSICAL PROPERTIES

Related Compounds

SAFETY AND HAZARDS

Require a Sample Certificate of Analysis (COA) ?