Metabolite Phenolic glucuronide
- Name
- Phenolic glucuronide
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 270.2354
Monoisotopic: 270.073952802 - Chemical Formula
- C12H14O7
- InChI Key
- WVHAUDNUGBNUDZ-GOVZDWNOSA-N
- InChI
- InChI=1S/C12H14O7/c13-7-8(14)10(11(16)17)19-12(9(7)15)18-6-4-2-1-3-5-6/h1-5,7-10,12-15H,(H,16,17)/t7-,8-,9+,10-,12+/m0/s1
- IUPAC Name
- (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-phenoxyoxane-2-carboxylic acid
- SMILES
- [H][C@@]1(OC2=CC=CC=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O
- Reactions
- Acetylsalicylic acid Phenolic glucuronide and Salicylic acid acyl glucuronide
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 171.6941599 predictedDarkChem Lite v0.1.0 [M-H]- 171.9278599 predictedDarkChem Lite v0.1.0 [M-H]- 159.83972 predictedDeepCCS 1.0 (2019) [M+H]+ 175.0028599 predictedDarkChem Lite v0.1.0 [M+H]+ 173.2288599 predictedDarkChem Lite v0.1.0 [M+H]+ 162.19772 predictedDeepCCS 1.0 (2019) [M+Na]+ 173.1795599 predictedDarkChem Lite v0.1.0 [M+Na]+ 173.0398599 predictedDarkChem Lite v0.1.0 [M+Na]+ 168.97949 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060014
- ChemSpider
- 78692
- ChEBI
- 64681
- ZINC
- ZINC000004282196
- Predicted Properties
Property Value Source Water Solubility 32.0 mg/mL ALOGPS logP -0.78 ALOGPS logP -0.28 Chemaxon logS -0.93 ALOGPS pKa (Strongest Acidic) 3.36 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 60.05 m3·mol-1 Chemaxon Polarizability 25.19 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon