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Lithocholic acid

CAT: 0931-T2202-01Size: 1 mL - 10 mM (in DMSO)Dry Ice: NoHazardous: No
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CAT#:0931-T2202-01Size:1 mL - 10 mM (in DMSO)
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
434-13-9
Target
Endogenous Metabolite, Autophagy, Apoptosis, FXR
Related Pathways
Metabolism, Apoptosis, Autophagy
Purity
0.9998
Bioactivity
Lithocholic acid (3α-Hydroxy-5β-cholanic acid) is a toxic secondary bile acid, They were FXR antagonists (IC50=0.7, 1.4 μM), EphA2 antagonists (IC50=48, 66 μM) and EphB4 antagonists (IC50=141 μM) . Lithocholic acid can promote intrahepatic cholestasis and promote tumorigenesis. Lithocholic acid is a cleanser that dissolves fat for absorption and is itself absorbed.
Smiles
[H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@H](O)CC[C@]12C
Molecular Formula
C24H40O3
Molecular Weight
376.57
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Lithocholic Acid

Lithocholic acid is a monohydroxy-5beta-cholanic acid with a alpha-hydroxy substituent at position 3. It is a bile acid obtained from chenodeoxycholic acid by bacterial action. It has a role as a geroprotector, a mouse metabolite and a human metabolite. It is a C24-steroid, a bile acid and a monohydroxy-5beta-cholanic acid. It is a conjugate acid of a lithocholate.

CAS Number434-13-9
PubChem CID9903
IUPAC Name(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-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 FormulaC24H40O3
Molecular Weight376.6
XLogP6.3
Topological Polar Surface Area57.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Heavy Atom Count27
Formal Charge0
Complexity574
SMILES
C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C
InChI
InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1
InChIKey
SMEROWZSTRWXGI-HVATVPOCSA-N
Chemical Structure
2D Structure
2D structure of Lithocholic Acid
CAS: 434-13-9
CID: 9903
Formula: C24H40O3
MW: 376.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight376.6
XLogP36.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Exact Mass376.29774513
Monoisotopic Mass376.29774513
Topological Polar Surface Area57.5 Ų
Heavy Atom Count27
Formal Charge0
Complexity574
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
A8463-1000Lithocholic Acid

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