Metabolite Estrone glucuronide
- Name
- Estrone glucuronide
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- 933Q277TO2
- CAS number
- Not Available
- Weight
- Average: 446.4902
Monoisotopic: 446.194067936 - Chemical Formula
- C24H30O8
- InChI Key
- FJAZVHYPASAQKM-JBAURARKSA-N
- InChI
- InChI=1S/C24H30O8/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)25)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-16,18-21,23,26-28H,2,4,6-9H2,1H3,(H,29,30)/t14-,15-,16+,18+,19+,20-,21+,23-,24+/m1/s1
- IUPAC Name
- (2S,3S,4S,5R,6S)-6-{[(3aS,3bR,9bS,11aS)-11a-methyl-1-oxo-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
- SMILES
- [H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=CC=C(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)C=C3CC[C@@]21[H]
- Reactions
- Estrone Estrone glucuronide
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 227.6110931 predictedDarkChem Lite v0.1.0 [M-H]- 229.5270931 predictedDarkChem Lite v0.1.0 [M-H]- 205.16719 predictedDeepCCS 1.0 (2019) [M+H]+ 231.0073931 predictedDarkChem Lite v0.1.0 [M+H]+ 231.4589931 predictedDarkChem Lite v0.1.0 [M+H]+ 206.99208 predictedDeepCCS 1.0 (2019) [M+Na]+ 228.1342931 predictedDarkChem Lite v0.1.0 [M+Na]+ 229.2390931 predictedDarkChem Lite v0.1.0 [M+Na]+ 212.5979 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0004483
- KEGG Compound
- C11133
- ChemSpider
- 103124
- ChEBI
- 28919
- ChEMBL
- CHEMBL1232444
- ZINC
- ZINC000004099004
- PDBe Ligand
- E3G
- Wikipedia
- Estrone_glucuronide
- Predicted Properties
Property Value Source Water Solubility 0.303 mg/mL ALOGPS logP 1.92 ALOGPS logP 2.36 Chemaxon logS -3.2 ALOGPS pKa (Strongest Acidic) 3.3 Chemaxon pKa (Strongest Basic) -3.7 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 133.52 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 111.09 m3·mol-1 Chemaxon Polarizability 46.78 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon