Metabolite 17-Beta-Estradiol-3,17-beta-sulfate
- Name
- 17-Beta-Estradiol-3,17-beta-sulfate
- Description
- Not Available
- Structure
Structure for 17-Beta-Estradiol-3,17-beta-sulfate
- Synonyms
- Not Available
- UNII
- SF3WLQ8DVX
- CAS number
- Not Available
- Weight
- Average: 432.508
Monoisotopic: 432.091259124 - Chemical Formula
- C18H24O8S2
- InChI Key
- VPLAJGAMHNQZIY-ZBRFXRBCSA-N
- InChI
- InChI=1S/C18H24O8S2/c1-18-9-8-14-13-5-3-12(25-27(19,20)21)10-11(13)2-4-15(14)16(18)6-7-17(18)26-28(22,23)24/h3,5,10,14-17H,2,4,6-9H2,1H3,(H,19,20,21)(H,22,23,24)/t14-,15-,16+,17+,18+/m1/s1
- IUPAC Name
- [(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]oxidanesulfonic acid
- SMILES
- [H][C@@]12CC[C@H](OS(O)(=O)=O)[C@@]1(C)CC[C@]1([H])C3=CC=C(OS(O)(=O)=O)C=C3CC[C@@]21[H]
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 216.4348392 predictedDarkChem Lite v0.1.0 [M-H]- 215.6924392 predictedDarkChem Lite v0.1.0 [M-H]- 202.13118 predictedDeepCCS 1.0 (2019) [M+H]+ 204.18268 predictedDeepCCS 1.0 (2019) [M+Na]+ 210.0952 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0041620
- ChemSpider
- 59803
- ChEBI
- 184771
- ChEMBL
- CHEMBL1162492
- ZINC
- ZINC000031291853
- Predicted Properties
Property Value Source Water Solubility 0.0173 mg/mL ALOGPS logP -0.91 ALOGPS logP 3.33 Chemaxon logS -4.4 ALOGPS pKa (Strongest Acidic) -1.9 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 127.2 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 99.89 m3·mol-1 Chemaxon Polarizability 43.24 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon