Metabolite 4-Hydroxyestrone sulfate
- Name
- 4-Hydroxyestrone sulfate
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 366.429
Monoisotopic: 366.113709126 - Chemical Formula
- C18H22O6S
- InChI Key
- QIJNCQNMZUTUIF-KQWCVQSUSA-N
- InChI
- InChI=1S/C18H22O6S/c1-18-9-8-11-10-4-6-15(24-25(21,22)23)17(20)13(10)3-2-12(11)14(18)5-7-16(18)19/h4,6,11-12,14,20H,2-3,5,7-9H2,1H3,(H,21,22,23)/t11?,12?,14?,18-/m1/s1
- IUPAC Name
- [(11aR)-6-hydroxy-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@@]12CCC3C(CCC4=C3C=CC(OS(O)(=O)=O)=C4O)C1CCC2=O
- Reactions
- Estrone 4-Hydroxyestrone sulfate
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 197.773341 predictedDarkChem Lite v0.1.0 [M-H]- 183.43567 predictedDeepCCS 1.0 (2019) [M+H]+ 198.724641 predictedDarkChem Lite v0.1.0 [M+H]+ 185.968 predictedDeepCCS 1.0 (2019) [M+Na]+ 198.335441 predictedDarkChem Lite v0.1.0 [M+Na]+ 193.32124 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0012779
- ChEBI
- 175692
- Predicted Properties
Property Value Source Water Solubility 0.0577 mg/mL ALOGPS logP 0.26 ALOGPS logP 4.18 Chemaxon logS -3.8 ALOGPS pKa (Strongest Acidic) -1.9 Chemaxon pKa (Strongest Basic) -4.4 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 100.9 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 91.06 m3·mol-1 Chemaxon Polarizability 37.59 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