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Gemfibrozil 1-O-β-Glucuronide

CAT: 0024-sc-221665B-CWSize: 5 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-221665B-CWSize:5 mg
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CAS Number
91683-38-4

Chemical Information

Gemfibrozil 1-O-acylglucuronide

urinary metabolite of gemfibrozil; structure in first source

CAS Number91683-38-4
PubChem CID88127
IUPAC Name(2S,3S,4S,5R,6S)-6-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Molecular FormulaC21H30O9
Molecular Weight426.5
XLogP2.2
Topological Polar Surface Area143
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count9
Rotatable Bond Count9
Heavy Atom Count30
Formal Charge0
Complexity593
SMILES
CC1=CC(=C(C=C1)C)OCCCC(C)(C)C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O
InChI
InChI=1S/C21H30O9/c1-11-6-7-12(2)13(10-11)28-9-5-8-21(3,4)20(27)30-19-16(24)14(22)15(23)17(29-19)18(25)26/h6-7,10,14-17,19,22-24H,5,8-9H2,1-4H3,(H,25,26)/t14-,15-,16+,17-,19-/m0/s1
InChIKey
CJMNXSKEVNPQOK-LVEJAMMSSA-N
Chemical Structure
2D Structure
2D structure of Gemfibrozil 1-O-acylglucuronide
CAS: 91683-38-4
CID: 88127
Formula: C21H30O9
MW: 426.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight426.5
XLogP32.2
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count9
Rotatable Bond Count9
Exact Mass426.18898253
Monoisotopic Mass426.18898253
Topological Polar Surface Area143 Ų
Heavy Atom Count30
Formal Charge0
Complexity593
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
HY-129993-01Gemfibrozil 1-O-β-glucuronide
TRC-G305755-1MGGemfibrozil 1-O-Beta-Glucuronide
HY-W699866-01Gemfibrozil 1-O-β-glucuronide-d6
G2024-53R-01Gemfibrozil 1-O-b-Glucuronide discontinued
TRC-G305762-10MGGemfibrozil 1-O-Beta-Glucuronide-d6
012751Gemfibrozil 1-O-β-D-Glucuronide Benzyl Ester
012750Gemfibrozil 1-O-β-D-Glucuronide Allyl Ester
164274Gemfibrozil-d6 1-O-β-D-Glucuronide Benzyl Ester
TRC-G305770-5MGGemfibrozil 1-O-Beta-D-Glucuronide Benzyl Ester
MBS6038140-01Gemfibrozil 1-O-beta-D-Glucuronide Allyl Ester

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