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
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
External Links
- ChEBI
- 8213
- PubChem
- 4825
- Chemistry Dashboard
- DTXSID20156831
- KNApSAcK
- C00002493
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