Metabolite 3'-hydroxygenistein
- Name
- 3'-hydroxygenistein
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- LU8UZM1T51
- CAS number
- Not Available
- Weight
- Average: 286.2363
Monoisotopic: 286.047738052 - Chemical Formula
- C15H10O6
- InChI Key
- IOYHCQBYQJQBSK-UHFFFAOYSA-N
- InChI
- InChI=1S/C15H10O6/c16-8-4-12(19)14-13(5-8)21-6-9(15(14)20)7-1-2-10(17)11(18)3-7/h1-6,16-19H
- IUPAC Name
- 3-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one
- SMILES
- OC1=CC2=C(C(O)=C1)C(=O)C(=CO2)C1=CC=C(O)C(O)=C1
- Reactions
- Genistein 3'-hydroxygenistein
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 176.5959465 predictedDarkChem Lite v0.1.0 [M-H]- 175.4923465 predictedDarkChem Lite v0.1.0 [M-H]- 176.6308465 predictedDarkChem Lite v0.1.0 [M-H]- 165.31453 predictedDeepCCS 1.0 (2019) [M+H]+ 179.4004465 predictedDarkChem Lite v0.1.0 [M+H]+ 177.2573465 predictedDarkChem Lite v0.1.0 [M+H]+ 177.2910465 predictedDarkChem Lite v0.1.0 [M+H]+ 167.67271 predictedDeepCCS 1.0 (2019) [M+Na]+ 176.7986465 predictedDarkChem Lite v0.1.0 [M+Na]+ 177.2663465 predictedDarkChem Lite v0.1.0 [M+Na]+ 176.4760465 predictedDarkChem Lite v0.1.0 [M+Na]+ 174.02942 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0041658
- KEGG Compound
- C10510
- ChemSpider
- 4445113
- BindingDB
- 50025463
- ChEBI
- 69437
- ChEMBL
- CHEMBL241609
- ZINC
- ZINC000006092209
- Predicted Properties
Property Value Source Water Solubility 0.14 mg/mL ALOGPS logP 2.64 ALOGPS logP 2.77 Chemaxon logS -3.3 ALOGPS pKa (Strongest Acidic) 6.54 Chemaxon pKa (Strongest Basic) -5.3 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 107.22 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 73.66 m3·mol-1 Chemaxon Polarizability 27.53 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon