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Glycochenodeoxycholic acid 3-glucuronide

CAT: 0804-HY-N11429Size: 1 EachDry Ice: NoHazardous: No
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Description
Glycochenodeoxycholic acid 3-glucuronide is a type of steroid glucuronide and a plasma metabolite that can be used in the research of biomarkers for diabetes and hepatocellular carcinoma (HCC) [1].
CAS Number
79254-98-1
UNSPSC
12352005
Target
Endogenous Metabolite
Type
Natural Products
Related Pathways
Metabolic Enzyme/Protease
Applications
Metabolism-protein/nucleotide metabolism
Field of Research
Cancer; Metabolic Disease
Assay Protocol
https://www.medchemexpress.com/glycochenodeoxycholic-acid-3-glucuronide.html
Solubility
10 mM in DMSO
Smiles
C[C@@]12[C@]3([H])[C@]([C@@H](C[C@]1([H])C[C@@H](CC2)O[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)C(O)=O)O)([H])[C@@]5([H])[C@](CC3)([C@@](CC5)([H])[C@H](C)CCC(NCC(O)=O)=O)C
Molecular Formula
C32H51NO11
Molecular Weight
625.75
References & Citations
[1]Kumar AA, et al. Postprandial Metabolism is Impaired in Overweight Normoglycemic Young Adults without Family History of Diabetes. Sci Rep. 2020;10 (1) :353. Published 2020 Jan 15.|[2]Hang D, et al. Untargeted plasma metabolomics for risk prediction of hepatocellular carcinoma: A prospective study in two Chinese cohorts[J]. International Journal of Cancer, 2022, 151 (12) : 2144-2154.
Shipping Conditions
Room temperature
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

Glycochenodeoxycholic acid 3-glucuronide

Glycochenodeoxycholic acid 3-glucuronide is a steroid glucosiduronic acid.

CAS Number79254-98-1
PubChem CID44263370
IUPAC Name(2S,3S,4S,5R,6R)-6-[[(3R,5R,7R,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-(carboxymethylamino)-5-oxopentan-2-yl]-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Molecular FormulaC32H51NO11
Molecular Weight625.7
XLogP2.9
Topological Polar Surface Area203
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count11
Rotatable Bond Count9
Heavy Atom Count44
Formal Charge0
Complexity1090
SMILES
C[C@H](CCC(=O)NCC(=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@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C)O)C
InChI
InChI=1S/C32H51NO11/c1-15(4-7-22(35)33-14-23(36)37)18-5-6-19-24-20(9-11-32(18,19)3)31(2)10-8-17(12-16(31)13-21(24)34)43-30-27(40)25(38)26(39)28(44-30)29(41)42/h15-21,24-28,30,34,38-40H,4-14H2,1-3H3,(H,33,35)(H,36,37)(H,41,42)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26+,27-,28+,30-,31+,32-/m1/s1
InChIKey
ABFZMYIIUREPLL-ASWJIRIHSA-N
Chemical Structure
2D Structure
2D structure of Glycochenodeoxycholic acid 3-glucuronide
CAS: 79254-98-1
CID: 44263370
Formula: C32H51NO11
MW: 625.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight625.7
XLogP32.9
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count11
Rotatable Bond Count9
Exact Mass625.34621144
Monoisotopic Mass625.34621144
Topological Polar Surface Area203 Ų
Heavy Atom Count44
Formal Charge0
Complexity1090
Isotope Atom Count0
Defined Atom Stereocenter Count15
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
TN7694-01Glycochenodeoxycholic acid 3-glucuronide
GTR19281267-01Glycochenodeoxycholic acid 3-glucuronide disodium
451340-01Glycochenodeoxycholic Acid-3-O-β-glucuronide Disodium Salt
451339-01Glycochenodeoxycholic Acid-3-O-β-glucuronide Dimethyl Ester discontinued
TRC-G641275-0.5MGGlycochenodeoxycholic Acid-3-O-Beta-glucuronide Disodium Salt
451342Glycochenodeoxycholic-d5 Acid-3-O-β-glucuronide Disodium Salt
TRC-G641277-10MGGlycochenodeoxycholic-d5 Acid-3-O-b-glucuronide Disodium Salt
TRC-G641277-2.5MGGlycochenodeoxycholic-d5 Acid-3-O-Beta-glucuronide Disodium Salt
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