Metabolite 17-beta-estradiol 3-sulfate-17-(beta-D-glucuronide)
- Name
- 17-beta-estradiol 3-sulfate-17-(beta-D-glucuronide)
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 528.569
Monoisotopic: 528.166532556 - Chemical Formula
- C24H32O11S
- InChI Key
- VRMSCBRLZUCJBX-QXYWQCSFSA-N
- InChI
- InChI=1S/C24H32O11S/c1-24-9-8-14-13-5-3-12(35-36(30,31)32)10-11(13)2-4-15(14)16(24)6-7-17(24)33-23-20(27)18(25)19(26)21(34-23)22(28)29/h3,5,10,14-21,23,25-27H,2,4,6-9H2,1H3,(H,28,29)(H,30,31,32)/t14-,15-,16+,17+,18+,19+,20-,21+,23-,24+/m1/s1
- IUPAC Name
- (2S,3S,4S,5R,6R)-6-{[(1S,3aS,3bR,9bS,11aS)-11a-methyl-7-(sulfooxy)-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
- SMILES
- [H][C@@]12CC[C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(OS(O)(=O)=O)C=C3
- Reactions
- Estradiol 17-beta-estradiol 3-sulfate-17-(beta-D-glucuronide)
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 221.3274552 predictedDarkChem Lite v0.1.0 [M-H]- 221.73175 predictedDeepCCS 1.0 (2019) [M+H]+ 222.1917552 predictedDarkChem Lite v0.1.0 [M+H]+ 223.62715 predictedDeepCCS 1.0 (2019) [M+Na]+ 221.8594552 predictedDarkChem Lite v0.1.0 [M+Na]+ 229.67833 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0010358
- KEGG Compound
- C11289
- ChemSpider
- 4445182
- BindingDB
- 50420220
- ChEBI
- 792
- ChEMBL
- CHEMBL2074585
- ZINC
- ZINC000004099050
- Predicted Properties
Property Value Source Water Solubility 1.25 mg/mL ALOGPS logP 0.25 ALOGPS logP 0.16 Chemaxon logS -2.6 ALOGPS pKa (Strongest Acidic) -1.7 Chemaxon pKa (Strongest Basic) -3.7 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 10 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 180.05 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 122.18 m3·mol-1 Chemaxon Polarizability 53.26 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon