Metabolite 4-OH-estrone
- Name
- 4-OH-estrone
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- 3MN57C55S2
- CAS number
- Not Available
- Weight
- Average: 286.371
Monoisotopic: 286.156894568 - Chemical Formula
- C18H22O3
- InChI Key
- XQZVQQZZOVBNLU-QDTBLXIISA-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
- (3aS,3bR,9bS,11aS)-6,7-dihydroxy-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-one
- SMILES
- C[C@]12CC[C@H]3[C@@H](CCC4=C3C=CC(O)=C4O)[C@@H]1CCC2=O
- Reactions
- Estrone 4-OH-estrone
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 176.3266363 predictedDarkChem Lite v0.1.0 [M-H]- 170.80818 predictedDeepCCS 1.0 (2019) [M+H]+ 179.1206363 predictedDarkChem Lite v0.1.0 [M+H]+ 173.16618 predictedDeepCCS 1.0 (2019) [M+Na]+ 176.8796363 predictedDarkChem Lite v0.1.0 [M+Na]+ 180.19196 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 8146843
- ChEBI
- 87602
- ChEMBL
- CHEMBL1743300
- ZINC
- ZINC000022060664
- 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 32.16 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