12-Ketodeoxycholic acid

CAT: 0804-HY-135772-01Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0804-HY-135772-01Size:5 mg

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Description

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

UNSPSC

12352211

Hazard Statement

H302

Target

Endogenous Metabolite

Type

Natural Products

Related Pathways

Metabolic Enzyme/Protease

Applications

Metabolism-sugar/lipid metabolism

Field of Research

Metabolic Disease

Assay Protocol

https://www.medchemexpress.com/12-ketodeoxycholic-acid.html

Purity

99.81

Solubility

DMSO : 100 mg/mL (ultrasonic)

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

Room Temperature

Storage Conditions

-20°C, 3 years; 4°C, 2 years (Powder)

Scientific Category

Natural Products

Clinical Information

No Development Reported

Chemical Information

12-Ketolithocholic acid

12-ketolithocholic acid is a bile acid.

CAS Number	5130-29-0
PubChem CID	3080612
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 Formula	C24H38O4
Molecular Weight	390.6
XLogP	4.6
Topological Polar Surface Area	74.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Heavy Atom Count	28
Formal Charge	0
Complexity	645

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

CAS: 5130-29-0

CID: 3080612

Formula: C24H38O4

MW: 390.6

Interactive 3D Structure

Loading 3D structure...

View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	390.6
XLogP3	4.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Exact Mass	390.27700969
Monoisotopic Mass	390.27700969
Topological Polar Surface Area	74.6 Å²
Heavy Atom Count	28
Formal Charge	0
Complexity	645
Isotope Atom Count	0
Defined Atom Stereocenter Count	9
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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12-Ketodeoxycholic acid

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