Metabolite 4-hydroxyestrone
- Name
- 4-hydroxyestrone
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 286.3655
Monoisotopic: 286.15689457 - Chemical Formula
- C18H22O3
- InChI Key
- XQZVQQZZOVBNLU-KQWCVQSUSA-N
- InChI
- InChI=1S/C18H22O3/c1-18-9-8-11-10-4-6-15(19)17(21)13(10)3-2-12(11)14(18)5-7-16(18)20/h4,6,11-12,14,19,21H,2-3,5,7-9H2,1H3/t11?,12?,14?,18-/m1/s1
- IUPAC Name
- (11aR)-6,7-dihydroxy-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-one
- SMILES
- C[C@@]12CCC3C(CCC4=C3C=CC(O)=C4O)C1CCC2=O
- Reactions
- Estrone 4-hydroxyestrone
- Estradiol 4-hydroxyestrone
- 4-hydroxyestrone 4-Hydroxyestradiol
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 177.0362363 predictedDarkChem Lite v0.1.0 [M-H]- 168.80232 predictedDeepCCS 1.0 (2019) [M+H]+ 178.9282363 predictedDarkChem Lite v0.1.0 [M+H]+ 171.16032 predictedDeepCCS 1.0 (2019) [M+Na]+ 177.2574363 predictedDarkChem Lite v0.1.0 [M+Na]+ 177.25346 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0005895
- Wikipedia
- 4-Hydroxyestrone
- Predicted Properties
Property Value Source Water Solubility 0.0261 mg/mL ALOGPS logP 3 ALOGPS logP 4.01 Chemaxon logS -4 ALOGPS pKa (Strongest Acidic) 9.69 Chemaxon pKa (Strongest Basic) -6.3 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 57.53 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 81.06 m3·mol-1 Chemaxon Polarizability 32.18 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