precursor

Showing entry for Pimpinellin

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
MOLSDFPDBSMILESInChI

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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