Metabolite eriodictyol
- Name
- eriodictyol
- Description
- Not Available
- Structure
Structure for eriodictyol
- Synonyms
- Not Available
- UNII
- Q520486B8Y
- CAS number
- Not Available
- Weight
- Average: 288.2522
Monoisotopic: 288.063388116 - Chemical Formula
- C15H12O6
- InChI Key
- SBHXYTNGIZCORC-ZDUSSCGKSA-N
- InChI
- InChI=1S/C15H12O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-5,13,16-19H,6H2/t13-/m0/s1
- IUPAC Name
- (2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-4-one
- SMILES
- OC1=CC2=C(C(=O)C[C@H](O2)C2=CC(O)=C(O)C=C2)C(O)=C1
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 180.5493221 predictedDarkChem Lite v0.1.0 [M-H]- 180.3801221 predictedDarkChem Lite v0.1.0 [M-H]- 180.1989221 predictedDarkChem Lite v0.1.0 [M-H]- 168.30827 predictedDeepCCS 1.0 (2019) [M+H]+ 181.7005221 predictedDarkChem Lite v0.1.0 [M+H]+ 167.4600156 predictedDarkChem Standard v0.1.0 [M+H]+ 181.3439221 predictedDarkChem Lite v0.1.0 [M+H]+ 170.66634 predictedDeepCCS 1.0 (2019) [M+Na]+ 181.4444221 predictedDarkChem Lite v0.1.0 [M+Na]+ 171.0357205 predictedDarkChem Standard v0.1.0 [M+Na]+ 181.5099221 predictedDarkChem Lite v0.1.0 [M+Na]+ 177.23328 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0005810
- KEGG Compound
- C05631
- ChemSpider
- 389606
- BindingDB
- 50325671
- ChEBI
- 28412
- ChEMBL
- CHEMBL8996
- ZINC
- ZINC000000058117
- PDBe Ligand
- ERD
- Wikipedia
- Eriodictyol
- Predicted Properties
Property Value Source Water Solubility 0.366 mg/mL ALOGPS logP 2.15 ALOGPS logP 2.53 Chemaxon logS -2.9 ALOGPS pKa (Strongest Acidic) 7.85 Chemaxon pKa (Strongest Basic) -5 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 107.22 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 73.27 m3·mol-1 Chemaxon Polarizability 27.33 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