Metabolite Ethyl glucuronide
- Name
- Ethyl glucuronide
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- 6KG78CD48M
- CAS number
- Not Available
- Weight
- Average: 222.1926
Monoisotopic: 222.073952802 - Chemical Formula
- C8H14O7
- InChI Key
- 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
- IUPAC Name
- (2S,3S,4S,5R,6R)-6-ethoxy-3,4,5-trihydroxyoxane-2-carboxylic acid
- SMILES
- CCO[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O
- Reactions
- Ethanol Ethyl glucuronide
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 155.0284 predictedDarkChem Lite v0.1.0 [M-H]- 144.0949266 predictedDarkChem Standard v0.1.0 [M-H]- 149.97891 predictedDeepCCS 1.0 (2019) [M+H]+ 155.8179 predictedDarkChem Lite v0.1.0 [M+H]+ 158.6753 predictedDarkChem Lite v0.1.0 [M+H]+ 152.37447 predictedDeepCCS 1.0 (2019) [M+Na]+ 153.786 predictedDarkChem Lite v0.1.0 [M+Na]+ 155.4476 predictedDarkChem Lite v0.1.0 [M+Na]+ 158.82784 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0010325
- ChemSpider
- 19355701
- ChEBI
- 87248
- ZINC
- ZINC000005861416
- Wikipedia
- Ethyl_glucuronide
- Predicted Properties
Property Value Source Water Solubility 281.0 mg/mL ALOGPS logP -1.8 ALOGPS logP -1.6 Chemaxon logS 0.1 ALOGPS pKa (Strongest Acidic) 3.45 Chemaxon pKa (Strongest Basic) -3.7 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 116.45 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 45.29 m3·mol-1 Chemaxon Polarizability 20.6 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon