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Ursodiol

CAT: 0957-S1643-01Size: 5 mgDry Ice: YesHazardous: No
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CAT#:0957-S1643-01Size:5 mg
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Description
Ursodiol (Ursodeoxycholic acid, UDCA) reduces cholesterol absorption and is used to dissolve (cholesterol) gallstones. (IC50=0.22 μM)
CAS Number
128-13-2
Synonyms
Ursodeoxycholic acid, UDCA
Target
FXR
Activity
Metabolism
Molecular Formula
C24H40O4
Storage Conditions
2 years -80 in solvent

Chemical Information

Ursodeoxycholic Acid

Ursodeoxycholic acid is a bile acid found in the bile of bears (Ursidae) as a conjugate with taurine. Used therapeutically, it prevents the synthesis and absorption of cholesterol and can lead to the dissolution of gallstones. It has a role as a mouse metabolite and a human metabolite. It is a C24-steroid, a dihydroxy-5beta-cholanic acid and a bile acid. It is a conjugate acid of an ursodeoxycholate.

CAS Number128-13-2
PubChem CID31401
IUPAC Name(4R)-4-[(3R,5S,7S,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
Molecular FormulaC24H40O4
Molecular Weight392.6
XLogP4.9
Topological Polar Surface Area77.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Heavy Atom Count28
Formal Charge0
Complexity605
SMILES
C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](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
InChIKey
RUDATBOHQWOJDD-UZVSRGJWSA-N
Chemical Structure
2D Structure
2D structure of Ursodeoxycholic Acid
CAS: 128-13-2
CID: 31401
Formula: C24H40O4
MW: 392.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight392.6
XLogP34.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Exact Mass392.29265975
Monoisotopic Mass392.29265975
Topological Polar Surface Area77.8 Ų
Heavy Atom Count28
Formal Charge0
Complexity605
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
B2135-5000Ursodiol
CS-O-58802Ursodiol Metabolite M20
AR-U01163-01Ursodiol-d5 (Ursodeoxycholic Acid-d5)
U3030-01Ursodeoxycholic Acid-d5 (Ursodiol-d5, 7b-Hydroxylithocholic Acid-d5)
U3030-10Ursodeoxycholic-1-methyl Ester (Ursodiol, 7b-Hydroxylithocholic Acid, Methyl Ester)
U3030-10AUrsodeoxycholic-1-methyl Ester-d5 (Ursodiol, 7b-Hydroxylithocholic Acid, Methyl Ester-d5)

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