Glycochenodeoxycholic acid 3-glucuronide
Basic information
- CAS
79254-98-1- Standard SMILES
C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C- InChIKey
ABFZMYIIUREPLL-ASWJIRIHSA-N- Molecular formula
- C32H51NO11
- Average molar mass
- 625.7 g/mol
- Monoisotopic mass
- 625.34621144
Overview
Glycochenodeoxycholic acid 3-glucuronide is a steroid glucosiduronic acid.
Names & identifiers
- Preferred name
- Glycochenodeoxycholic acid 3-glucuronide
- IUPAC
- (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
- English name
- (3a,5b,7a)-24-[(carboxymethyl)amino]-7-hydroxy-24-oxocholan-3-yl b-D-glucopyranosiduronic acid
- Molecular formula
- C32H51NO11
- Molecular weight
- 625.75
Names & synonyms
Glycochenodeoxycholic acid 3-glucuronide79254-98-1N-(3alpha,7alpha-dihydroxy-5beta-cholan-24-oyl)-glycine 3-D-glucuronideRefChem:143904Glycochenodeoxycholate 3-glucuronide(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 acidorb2564132CHEBI:166729DTXSID701274667HY-N11429LMST05010048TN7694
Show more names
(3a,5b,7a)-24-[(carboxymethyl)amino]-7-hydroxy-24-oxocholan-3-yl b-D-glucopyranosiduronic acidβ-D-Glucopyranosiduronic acid, (3α,5β,7α)-24-[(carboxymethyl)amino]-7-hydroxy-24-oxocholan-3-yl
CS-0646129(2S,3S,4S,5R,6R)-6-{[(1R,3aS,3bR,4R,5aR,7R,9aS,9bS,11aR)-1-{(2R)-5-[(Carboxymethyl)amino]-5-oxopentan-2-yl}-4-hydroxy-9a,11a-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 203 Ų
- Hydrogen bond donors
- 7
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 9
- Heavy atoms
- 44
- Formal charge
- 0
- Complexity
- 1,090
Experimental & physicochemical properties
LipidsLipids -> Sterol Lipids [ST] -> Steroid conjugates [ST05] -> Glucuronides [ST0501]
Physicochemical properties
- Boiling point
- 856.1 · 856.1±65.0 °C(Predicted)
- Density
- 1.36 · 1.36±0.1 g/cm3(Predicted)
- pka
- 2.82 · 2.82±0.70(Predicted)
Chemistry & industry
Applications
UsesGlycochenodeoxycholic 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].
Additional notes
DefinitionChEBI: Glycochenodeoxycholic acid 3-glucuronide is a steroid glucosiduronic acid.
Related reactions
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Compound notes
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