Identification

PhytoHub ID
PHUB000243
Name
Pimpinellin
Synonyms
Not Available
CAS Number
Not Available
Average Mass
246.218
Monoisotopic Mass
246.052823422
Chemical Formula
C13H10O5
IUPAC Name
pimpinellin
InChI Key
BQPRWZCEKZLBHL-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C13H10O5/c1-15-11-7-3-4-9(14)18-10(7)8-5-6-17-12(8)13(11)16-2/h3-6H,1-2H3
SMILES
COC1=C(OC)C2=C(OC(=O)C=C2)C2=C1OC=C2
Structure

Calculated Properties

Solubility (ALOGPS)
1.55e-01 g/l
LogS (ALOGPS)
-3.20
LogP (ALOGPS)
2.00
Hydrogen Acceptors
3
Hydrogen Donors
0
Rotatable Bond Count
2
Polar Surface Area
57.900000000000006
Refractivity
63.31610000000001
Polarizability
23.87660492557565
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.8622042994971286
pKa (strongest acidic)
Not Available
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Taxonomy

Family
Polyphenols
Class
Coumarins and Furanocoumarins
Sub-class
Not Available

Spectra

No spectra information available

Food Sources

No food source information available

Metabolism

No metabolism information available

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