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12-Ketodeoxycholic acid (Standard)

CAT: 0804-HY-135772R-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-135772R-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
12-Ketodeoxycholic acid (Standard) is the analytical standard of 12-Ketodeoxycholic acid. This product is intended for research and analytical applications. 12-Ketodeoxycholic acid (12-Ketolithocholic acid) is a bile acid, metabolite from kidney. 12-Ketodeoxycholic acid can be a detectable marker for evidence of kidney injury[1]
CAS Number
5130-29-0
Product Name Alternative
12-Ketolithocholic acid (Standard)
UNSPSC
12352211
Hazard Statement
H302
Target
Endogenous Metabolite; Reference Standards
Related Pathways
Metabolic Enzyme/Protease; Others
Field of Research
Metabolic Disease
Purity
99.91
Smiles
C[C@H](CCC(O)=O)[C@H]([C@]12C)CC[C@@]1([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC2=O
Molecular Formula
C24H38O4
Molecular Weight
390.56
Precautions
H302
References & Citations
[1]Chen H, et al. Metabolomics insights into activated redox signaling and lipid metabolism dysfunction in chronic kidney disease progression.Redox Biol. 2016 Dec;10:168-178.
Shipping Conditions
Blue Ice
Storage Conditions
-20°C, sealed storage, away from light and moisture
Scientific Category
Reference Standards

Chemical Information

12-Ketolithocholic acid

12-ketolithocholic acid is a bile acid.

CAS Number5130-29-0
PubChem CID3080612
IUPAC Name(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
Molecular FormulaC24H38O4
Molecular Weight390.6
XLogP4.6
Topological Polar Surface Area74.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Heavy Atom Count28
Formal Charge0
Complexity645
SMILES
C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(C(=O)C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C
InChI
InChI=1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-20,25H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,23+,24-/m1/s1
InChIKey
CVNYHSDFZXHMMJ-VPUMZWJWSA-N
Chemical Structure
2D Structure
2D structure of 12-Ketolithocholic acid
CAS: 5130-29-0
CID: 3080612
Formula: C24H38O4
MW: 390.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight390.6
XLogP34.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Exact Mass390.27700969
Monoisotopic Mass390.27700969
Topological Polar Surface Area74.6 Ų
Heavy Atom Count28
Formal Charge0
Complexity645
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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