Metabolite Estradiol-17alpha 3-D-glucuronoside
- Name
- Estradiol-17alpha 3-D-glucuronoside
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 448.5061
Monoisotopic: 448.209718 - Chemical Formula
- C24H32O8
- InChI Key
- MUOHJTRCBBDUOW-FNUZHIFDSA-N
- InChI
- InChI=1S/C24H32O8/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/h3,5,10,14-21,23,25-28H,2,4,6-9H2,1H3,(H,29,30)/t14-,15-,16+,17-,18+,19+,20-,21+,23-,24+/m1/s1
- IUPAC Name
- (2S,3S,4S,5R,6S)-6-{[(1R,3aS,3bR,9bS,11aS)-1-hydroxy-11a-methyl-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@@]12CC[C@@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C=C3
- Reactions
- Estradiol Estradiol-17alpha 3-D-glucuronoside
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 223.7208659 predictedDarkChem Lite v0.1.0 [M-H]- 204.50374 predictedDeepCCS 1.0 (2019) [M+H]+ 223.5179659 predictedDarkChem Lite v0.1.0 [M+H]+ 206.39915 predictedDeepCCS 1.0 (2019) [M+Na]+ 222.4700659 predictedDarkChem Lite v0.1.0 [M+Na]+ 212.05188 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0010349
- ChemSpider
- 10160731
- ChEBI
- 15822
- ZINC
- ZINC000008551674
- Predicted Properties
Property Value Source Water Solubility 0.347 mg/mL ALOGPS logP 1.46 ALOGPS logP 1.8 Chemaxon logS -3.1 ALOGPS pKa (Strongest Acidic) 3.3 Chemaxon pKa (Strongest Basic) -0.88 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 3 Chemaxon Refractivity 111.92 m3·mol-1 Chemaxon Polarizability 47.29 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