precursor
Showing entry for Butin
Identification
- PhytoHub ID
- PHUB000399
- Name
- Butin
- Synonyms
- 7,3',4'-Trihydroxyflavanone
- CAS Number
- Not Available
- Average Mass
- 272.256
- Monoisotopic Mass
- 272.068473486
- Chemical Formula
- C15H12O5
- IUPAC Name
- 7,3',4'-trihydroxyflavanone
- InChI Key
- MJBPUQUGJNAPAZ-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C15H12O5/c16-9-2-3-10-12(18)7-14(20-15(10)6-9)8-1-4-11(17)13(19)5-8/h1-6,14,16-17,19H,7H2
- SMILES
OC1=CC2=C(C=C1)C(=O)CC(O2)C1=CC(O)=C(O)C=C1
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 1.88e-01 g/l
- LogS (ALOGPS)
- -3.16
- LogP (ALOGPS)
- 2.55
- Hydrogen Acceptors
- 5
- Hydrogen Donors
- 3
- Rotatable Bond Count
- 1
- Polar Surface Area
- 86.99000000000001
- Refractivity
- 71.28980000000003
- Polarizability
- 27.317766988886945
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -4.939956994421496
- pKa (strongest acidic)
- 7.781562217766302
External Links
- PubChem
- 3496769
Taxonomy
- Family
- Polyphenols
- Class
- Flavonoids
- Sub-class
- Flavanones
Spectra
Record ID | Source | Description | View |
---|---|---|---|
JP010999 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
Food Sources
No food source information available
Metabolism
No metabolism information available