precursor
Showing entry for Psoralen
Identification
- PhytoHub ID
- PHUB000244
- Name
- Psoralen
- Synonyms
- 6,7-Furanocoumarin
- Ficusin
- CAS Number
- Not Available
- Average Mass
- 186.166
- Monoisotopic Mass
- 186.031694053
- Chemical Formula
- C11H6O3
- IUPAC Name
- psoralen
- InChI Key
- ZCCUUQDIBDJBTK-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C11H6O3/c12-11-2-1-7-5-8-3-4-13-9(8)6-10(7)14-11/h1-6H
- SMILES
O=C1OC2=CC3=C(C=CO3)C=C2C=C1
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 1.34e-01 g/l
- LogS (ALOGPS)
- -3.14
- LogP (ALOGPS)
- 2.15
- Hydrogen Acceptors
- 1
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 0
- Polar Surface Area
- 39.44
- Refractivity
- 50.389700000000005
- Polarizability
- 18.095235182105146
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -2.8920811389599157
- pKa (strongest acidic)
- Not Available
External Links
- ChEBI
- 27616
- PubChem
- 6199
- Chemistry Dashboard
- DTXSID00216205
- KNApSAcK
- C00000297
- MetaboLights
- MTBLC27616
- Phenol-Explorer
- 718
- FooDB (Compounds)
- FDB012605
Taxonomy
- Family
- Polyphenols
- Class
- Coumarins and Furanocoumarins
- Sub-class
- Not Available
Spectra
Record ID | Source | Description | View |
---|---|---|---|
BML00644 | MassBank | LC-ESI-QTOF Spectrum - 10 ev, unspecified | View Spectra |
BML00655 | MassBank | LC-ESI-QTOF Spectrum - 20 ev, unspecified | View Spectra |
BML00666 | MassBank | LC-ESI-QTOF Spectrum - 40 ev, unspecified | View Spectra |
BML82015 | MassBank | LC-ESI-QTOF Spectrum - -, unspecified | View Spectra |
KZ000069 | MassBank | GC-EI-TOF Spectrum - -, unspecified | View Spectra |
PR010228 | MassBank | GC-EI-TOF Spectrum - -, unspecified | View Spectra |
Food Sources
No food source information available
Metabolism
No metabolism information available