Metabolite 2-hydroxy equilin
- Name
- 2-hydroxy equilin
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 272.344
Monoisotopic: 272.141244504 - Chemical Formula
- C17H20O3
- InChI Key
- SIZUPTHETDEYDV-UHFFFAOYSA-N
- InChI
- InChI=1S/C17H20O3/c18-15-6-5-11-10-2-1-9-7-16(19)17(20)8-14(9)12(10)3-4-13(11)15/h2,7-8,11-13,15,18-20H,1,3-6H2
- IUPAC Name
- 1H,2H,3H,3aH,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-1,7,8-triol
- SMILES
- OC1CCC2C1CCC1C2=CCC2=C1C=C(O)C(O)=C2
- Reactions
- Conjugated estrogens 2-hydroxy equilin, 2-hydroxyestradiol, 4-Hydroxyestradiol, and 4-hydroxy equilin
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 159.31438 predictedDeepCCS 1.0 (2019) [M-H]- 159.31438 predictedDeepCCS 1.0 (2019) [M-H]- 159.31438 predictedDeepCCS 1.0 (2019) [M-H]- 159.31438 predictedDeepCCS 1.0 (2019) [M-H]- 159.31438 predictedDeepCCS 1.0 (2019) [M-H]- 159.31438 predictedDeepCCS 1.0 (2019) [M-H]- 159.31438 predictedDeepCCS 1.0 (2019) [M-H]- 159.31438 predictedDeepCCS 1.0 (2019) [M+H]+ 161.67238 predictedDeepCCS 1.0 (2019) [M+H]+ 161.67238 predictedDeepCCS 1.0 (2019) [M+H]+ 161.67238 predictedDeepCCS 1.0 (2019) [M+H]+ 161.67238 predictedDeepCCS 1.0 (2019) [M+H]+ 161.67238 predictedDeepCCS 1.0 (2019) [M+H]+ 161.67238 predictedDeepCCS 1.0 (2019) [M+H]+ 161.67238 predictedDeepCCS 1.0 (2019) [M+H]+ 161.67238 predictedDeepCCS 1.0 (2019) [M+Na]+ 167.76552 predictedDeepCCS 1.0 (2019) [M+Na]+ 167.76552 predictedDeepCCS 1.0 (2019) [M+Na]+ 167.76552 predictedDeepCCS 1.0 (2019) [M+Na]+ 167.76552 predictedDeepCCS 1.0 (2019) [M+Na]+ 167.76552 predictedDeepCCS 1.0 (2019) [M+Na]+ 167.76552 predictedDeepCCS 1.0 (2019) [M+Na]+ 167.76552 predictedDeepCCS 1.0 (2019) [M+Na]+ 167.76552 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.0524 mg/mL ALOGPS logP 2.96 ALOGPS logP 2.66 Chemaxon logS -3.7 ALOGPS pKa (Strongest Acidic) 9.21 Chemaxon pKa (Strongest Basic) -1.1 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 60.69 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 78.34 m3·mol-1 Chemaxon Polarizability 30.62 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