Ethyl beta-D-glucuronide
(2S,3S,4S,5R,6R)-6-ethoxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Molecular Identity
Ethyl beta-D-glucuronide
(2S,3S,4S,5R,6R)-6-ethoxy-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID: 18392195
Ethyl glucuronide is a beta-D-glucosiduronic acid that is the ethyl derivative of beta-D-glucuronic acid. It has a role as a human urinary metabolite.
2D Structure
Properties
C8H14O7
Molecular Formula
222.19
Molecular Weight
g/mol
222.0740
Exact Mass
Da
-1.4
XLogP
Drug-like (Lipinski: < 5)
116
TPSA
Good oral absorption (< 140 A²)
4
H-Bond Donors
7
H-Bond Acceptors
231
Complexity
SMILES
Canonical SMILES
SMILES: CCOC1C(C(C(C(O1)C(=O)O)O)O)OIsomeric SMILES
SMILES: CCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)OSynonyms(20)
Ethyl glucuronide17685-04-0Ethyl beta-D-Glucuronideethyl beta-D-glucopyranosiduronic acidethylglucuronide(2S,3S,4S,5R,6R)-6-ethoxy-3,4,5-trihydroxyoxane-2-carboxylic acidBA-2829beta-D-Glucopyranosiduronic acid, ethyl6KG78CD48MCHEBI:87248DTXSID00904317BA2829Ethyl beta-D-6-glucosiduronic acidEthyl-beta-D-glucopyranosiduronic acidRefChem:921295
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to Ethyl beta-D-glucuronide
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