Metabolite Tolmetin glucuronide
- Name
- Tolmetin glucuronide
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- GC783NL4J5
- CAS number
- Not Available
- Weight
- Average: 433.4086
Monoisotopic: 433.137281339 - Chemical Formula
- C21H23NO9
- InChI Key
- MEFIGCPEYJZFFC-ZFORQUDYSA-N
- InChI
- InChI=1S/C21H23NO9/c1-10-3-5-11(6-4-10)15(24)13-8-7-12(22(13)2)9-14(23)30-21-18(27)16(25)17(26)19(31-21)20(28)29/h3-8,16-19,21,25-27H,9H2,1-2H3,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1
- IUPAC Name
- (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-({2-[1-methyl-5-(4-methylbenzoyl)-1H-pyrrol-2-yl]acetyl}oxy)oxane-2-carboxylic acid
- SMILES
- CN1C(CC(=O)O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)=CC=C1C(=O)C1=CC=C(C)C=C1
- Reactions
- Tolmetin Tolmetin glucuronide
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 227.4317308 predictedDarkChem Lite v0.1.0 [M-H]- 230.6401308 predictedDarkChem Lite v0.1.0 [M-H]- 198.02248 predictedDeepCCS 1.0 (2019) [M+H]+ 230.8797308 predictedDarkChem Lite v0.1.0 [M+H]+ 231.2795308 predictedDarkChem Lite v0.1.0 [M+H]+ 199.8474 predictedDeepCCS 1.0 (2019) [M+Na]+ 228.2912308 predictedDarkChem Lite v0.1.0 [M+Na]+ 230.8880308 predictedDarkChem Lite v0.1.0 [M+Na]+ 205.4536 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0042044
- ChemSpider
- 137120
- ChEBI
- 168766
- ZINC
- ZINC000031456738
- Predicted Properties
Property Value Source Water Solubility 0.747 mg/mL ALOGPS logP 0.8 ALOGPS logP 0.78 Chemaxon logS -2.8 ALOGPS pKa (Strongest Acidic) 3.1 Chemaxon pKa (Strongest Basic) -3.7 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 155.52 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 104.69 m3·mol-1 Chemaxon Polarizability 43.76 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon