Metabolite Uroterpenol-O-glucuronide
- Name
- Uroterpenol-O-glucuronide
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 346.3728
Monoisotopic: 346.162767808 - Chemical Formula
- C16H26O8
- InChI Key
- QLUXQCRCCGIUTP-LVSORJHWSA-N
- InChI
- InChI=1S/C16H26O8/c1-8-3-5-9(6-4-8)16(2,22)7-23-15-12(19)10(17)11(18)13(24-15)14(20)21/h3,9-13,15,17-19,22H,4-7H2,1-2H3,(H,20,21)/t9?,10-,11-,12+,13-,15+,16?/m0/s1
- IUPAC Name
- (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-hydroxy-2-(4-methylcyclohex-3-en-1-yl)propoxy]oxane-2-carboxylic acid
- SMILES
- CC1=CCC(CC1)C(C)(O)CO[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O
- Reactions
- (4R)-limonene Uroterpenol
- Uroterpenol Uroterpenol-O-glucuronide
- Uroterpenol Uroterpenol-O-glucuronide
- (4R)-limonene Uroterpenol
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 177.86049 predictedDeepCCS 1.0 (2019) [M+H]+ 180.25606 predictedDeepCCS 1.0 (2019) [M+Na]+ 186.50244 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 15.3 mg/mL ALOGPS logP -0.4 ALOGPS logP -0.32 Chemaxon logS -1.4 ALOGPS pKa (Strongest Acidic) 3.53 Chemaxon pKa (Strongest Basic) -3.2 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 136.68 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 82.29 m3·mol-1 Chemaxon Polarizability 35.79 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