Metabolite Glucuronide Conjugate (Trolamine)
- Name
- Glucuronide Conjugate (Trolamine)
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 325.314
Monoisotopic: 325.137281325 - Chemical Formula
- C12H23NO9
- InChI Key
- XMHWUJVMQDIKGI-SDQGTYQYSA-N
- InChI
- InChI=1S/C12H23NO9/c14-4-1-13(2-5-15)3-6-21-12-9(18)7(16)8(17)10(22-12)11(19)20/h7-10,12,14-18H,1-6H2,(H,19,20)/t7-,8-,9+,10-,12?/m0/s1
- IUPAC Name
- (2S,3S,4S,5R)-6-{2-[bis(2-hydroxyethyl)amino]ethoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
- SMILES
- OCCN(CCO)CCOC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O
- Reactions
- Trolamine Glucuronide Conjugate (Trolamine)
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 174.63786 predictedDeepCCS 1.0 (2019) [M+H]+ 177.89792 predictedDeepCCS 1.0 (2019) [M+Na]+ 186.43285 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 204.0 mg/mL ALOGPS logP -2.2 ALOGPS logP -6.1 Chemaxon logS -0.2 ALOGPS pKa (Strongest Acidic) 3.17 Chemaxon pKa (Strongest Basic) 8.35 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 10 Chemaxon Hydrogen Donor Count 6 Chemaxon Polar Surface Area 160.15 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 71.15 m3·mol-1 Chemaxon Polarizability 31.75 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon