Metabolite Estrone sulfate
- Name
- Estrone sulfate
- Description
- Not Available
- Structure
-
Structure for Estrone sulfate
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
-
Average: 350.429
Monoisotopic: 350.118794504 - Chemical Formula
- C18H22O5S
- InChI Key
- JKKFKPJIXZFSSB-CBZIJGRNSA-N
- InChI
-
InChI=1S/C18H22O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,20,21,22)/t14-,15-,16+,18+/m1/s1
- IUPAC Name
-
[(3aS,3bR,9bS,11aS)-11a-methyl-1-oxo-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl]oxidanesulfonic acid
- SMILES
-
C[C@]12CC[C@H]3[C@@H](CCC4=C3C=CC(OS(O)(=O)=O)=C4)[C@@H]1CCC2=O
- Reactions
- External Links
-
- Human Metabolome Database
- HMDB0001425
- KEGG Compound
- C02538
- ChemSpider
- 2272513
- BindingDB
- 50366524
- ChEBI
- 17474
- ChEMBL
- CHEMBL494753
- ZINC
- ZINC000003876186
- Wikipedia
- Estrone_sulfate
- Predicted Properties
-
Property Value Source Water Solubility 0.0059 mg/mL ALOGPS logP 0.29 ALOGPS logP 3.83 Chemaxon logS -4.8 ALOGPS pKa (Strongest Acidic) -1.7 Chemaxon pKa (Strongest Basic) -7.5 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 80.67 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 89.07 m3·mol-1 Chemaxon Polarizability 36.61 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon 医学博士DR-like Rule No Chemaxon
