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3-Beta-Ursodeoxycholic Acid

CAT: 0572-TRC-U850005-50MGSize: 50 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-U850005-50MGSize:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
78919-26-3
Synonyms
3β,7β-Dihydroxy-5β-cholan-24-oic Acid; (3β,5β,7β)-3,7-dihydroxy-cholan-24-oic acid; 3β,7β-Dihydroxy-5β-cholan-24-oic acid; 3β,7β-Dihydroxy-5β-cholanic acid; 3β,7β-Dihydroxy-5β-cholanoic acid; 3β-Ursodeoxycholic acid; Isoursodeoxycholic acid
Hazard Statement
Causes skin irritation
Purity
>95% (HPLC)
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](O)CC[C@]4(C)[C@H]3CC[C@]12C
Molecular Formula
C24 H40 O4
Molecular Weight
392.57
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
Additionnal Information
IUPAC name: (4R)-4-[(3S,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
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Isoursodeoxycholic acid

Isoursodeoxycholic acid is a dihydroxy-5beta-cholanic acid that is (5beta)-cholan-24-oic acid substituted by beta-hydroxy groups at positions 3 and 7. It has a role as a human metabolite. It is a conjugate acid of an isoursodeoxycholate.

CAS Number78919-26-3
PubChem CID127601
IUPAC Name(4R)-4-[(3S,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-DNMBCGTGSA-N
Chemical Structure
2D Structure
2D structure of Isoursodeoxycholic acid
CAS: 78919-26-3
CID: 127601
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

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GTR19204469-013β-Ursodeoxycholic acid
BUP08849-013ß-Ursodeoxycholic acid
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