Metabolite Benzoyl glucuronide (Benzoic acid)
- Name
- Benzoyl glucuronide (Benzoic acid)
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- OC94T61O9A
- CAS number
- Not Available
- Weight
- Average: 298.2455
Monoisotopic: 298.068867424 - Chemical Formula
- C13H14O8
- InChI Key
- NLOPFVNXNMEEDI-UNLLLRGISA-N
- InChI
- InChI=1S/C13H14O8/c14-7-8(15)10(11(17)18)20-13(9(7)16)21-12(19)6-4-2-1-3-5-6/h1-5,7-10,13-16H,(H,17,18)/t7-,8-,9+,10-,13-/m0/s1
- IUPAC Name
- (2S,3S,4S,5R,6S)-6-(benzoyloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
- SMILES
- O[C@@H]1[C@@H](O)[C@H](OC(=O)C2=CC=CC=C2)O[C@@H]([C@H]1O)C(O)=O
- Reactions
- Benzoic acid Benzoyl glucuronide (Benzoic acid)
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 182.0475241 predictedDarkChem Lite v0.1.0 [M-H]- 182.4383241 predictedDarkChem Lite v0.1.0 [M-H]- 162.35466 predictedDeepCCS 1.0 (2019) [M+H]+ 182.6570241 predictedDarkChem Lite v0.1.0 [M+H]+ 182.1563241 predictedDarkChem Lite v0.1.0 [M+H]+ 164.7408 predictedDeepCCS 1.0 (2019) [M+Na]+ 181.2867241 predictedDarkChem Lite v0.1.0 [M+Na]+ 181.6013241 predictedDarkChem Lite v0.1.0 [M+Na]+ 171.21365 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0010324
- ChemSpider
- 103031
- ChEBI
- 168513
- ZINC
- ZINC000006095839
- Predicted Properties
Property Value Source Water Solubility 30.6 mg/mL ALOGPS logP -0.68 ALOGPS logP -0.12 Chemaxon logS -0.99 ALOGPS pKa (Strongest Acidic) 3.12 Chemaxon pKa (Strongest Basic) -3.7 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 133.52 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 65.61 m3·mol-1 Chemaxon Polarizability 27.3 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