Ethyl β-D-glucuronide

C8H14O7CAS 17685-04-0222.19 g/mol

Open in Covalent MOL file
OOOHOOHOHHO
AcetalAlcoholCarboxylic acidEther

Properties

Molecular formula
C8H14O7
Molar mass
222.19 g/mol
Exact mass
222.0740 Da
logP
-2.08Crippen estimate
Polar surface area
116.5 Ų
H-bond donors / acceptors
4 / 6
Rotatable bonds
3
Stereocentres
R, S, S, S, Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
17685-04-0
SMILES
CCO[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIKey
IWJBVMJWSPZNJH-UQGZVRACSA-N
InChI
InChI=1S/C8H14O7/c1-2-14-8-5(11)3(9)4(10)6(15-8)7(12)13/h3-6,8-11H,2H2,1H3,(H,12,13)/t3-,4-,5+,6-,8+/m0/s1

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Names and synonyms

5 names
  • β-D-Glucopyranosiduronic acid, ethyl
  • Glucopyranosiduronic acid, ethyl, β-D-
  • Ethyl β-D-glucopyranosiduronic acid
  • Ethyl β-D-glucosiduronic acid
  • BA 2829

Work with Ethyl β-D-glucuronide

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Pectin9000-69-553 % similar p-Nitrophenyl β-D-glucuronide10344-94-243 % similar cis-Epoxysuccinate16533-72-542 % similar Polyepoxysuccinic acid51274-37-442 % similar 1-O-Methyl-beta-D-glucuronic acid, sodium salt134253-42-239 % similar 4-Methylumbelliferyl beta-D-glucuronide6160-80-139 % similar Chondroitin sulfate9007-28-739 % similar (S)-2-Hydroxybutyric acid3347-90-836 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3,6,9-Trioxaundecanedioic acid13887-98-4

Elsewhere

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