6'-Hydroxy-O-desmethylangolensin
Showing entry for 6'-Hydroxy-O-desmethylangolensin
Identification
- PhytoHub ID
- PHUB001369
- Name
- 6'-Hydroxy-O-desmethylangolensin
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 274.2687
- Monoisotopic Mass
- 274.084123558
- Chemical Formula
- C15H14O5
- IUPAC Name
- 2-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one
- InChI Key
- IEFUAUZFJJOQMC-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C15H14O5/c1-8(9-2-4-10(16)5-3-9)15(20)14-12(18)6-11(17)7-13(14)19/h2-8,16-19H,1H3
- SMILES
CC(C(=O)C1=C(O)C=C(O)C=C1O)C1=CC=C(O)C=C1
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 1.73e-01 g/l
- LogS (ALOGPS)
- -3.20
- LogP (ALOGPS)
- 2.53
- Hydrogen Acceptors
- 5
- Hydrogen Donors
- 4
- Rotatable Bond Count
- 3
- Polar Surface Area
- 97.99000000000001
- Refractivity
- 73.6808
- Polarizability
- 26.941776987360946
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -3.6123264061474645
- pKa (strongest acidic)
- 7.975393753705553
External Links
- ChEBI
- 88662
- PubChem
- 20601635
- Chemistry Dashboard
- DTXSID00609037
- Phenol-Explorer
- 848
- FooDB (Compounds)
- FDB029860
Precursor Taxonomy
| Precursor | Family | Class | Sub-class | |
|---|---|---|---|---|
| Genistein | Polyphenols | Flavonoids | Isoflavones | Show Precursor |
Spectra
No spectra information available
Food Sources
No food source information available
Metabolism
| Precursor | Metabolite | Species | Biofluids | Formula | Monoisotopic mass | |||
|---|---|---|---|---|---|---|---|---|
| Genistein | 6'-Hydroxy-O-desmethylangolensin | human | urine | C15H14O5 | 274.084123558 | Publications |
6'-Hydroxy-O-desmethylangolensin