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
MOLSDF3D-SDFPDBSMILESInChI View 3D 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
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Taxonomy

Family
Polyphenols
Class
Flavonoids
Sub-class
Flavanones

Spectra

Record IDSourceDescriptionView
JP010999MassBankEI-B Spectrum - -, [M]+*View Spectra

Food Sources

No food source information available

Metabolism

No metabolism information available

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