Metabolite Propofol glucuronide
- Name
- Propofol glucuronide
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- 79NPJ6GX2W
- CAS number
- Not Available
- Weight
- Average: 354.3948
Monoisotopic: 354.167853186 - Chemical Formula
- C18H26O7
- InChI Key
- JZSJIASBMOIIKI-RUKPJNHUSA-N
- InChI
- InChI=1S/C18H26O7/c1-8(2)10-6-5-7-11(9(3)4)15(10)24-18-14(21)12(19)13(20)16(25-18)17(22)23/h5-9,12-14,16,18-21H,1-4H3,(H,22,23)/t12-,13-,14+,16-,18+/m0/s1
- IUPAC Name
- (2S,3S,4S,5R,6S)-6-[2,6-bis(propan-2-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
- SMILES
- CC(C)C1=CC=CC(C(C)C)=C1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O
- Reactions
- Propofol Propofol glucuronide
- Propofol glucuronide 1-Quinol glucuronide
- Propofol Propofol glucuronide
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 197.0152378 predictedDarkChem Lite v0.1.0 [M-H]- 180.20366 predictedDeepCCS 1.0 (2019) [M+H]+ 197.3612378 predictedDarkChem Lite v0.1.0 [M+H]+ 182.59923 predictedDeepCCS 1.0 (2019) [M+Na]+ 197.1270378 predictedDarkChem Lite v0.1.0 [M+Na]+ 189.26894 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060933
- ChemSpider
- 26324521
- ChEBI
- 168560
- ZINC
- ZINC000077312651
- Predicted Properties
Property Value Source Water Solubility 2.31 mg/mL ALOGPS logP 1.66 ALOGPS logP 2.21 Chemaxon logS -2.2 ALOGPS pKa (Strongest Acidic) 3.8 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 5 Chemaxon Refractivity 88.43 m3·mol-1 Chemaxon Polarizability 36.73 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