Psoralen
precursor
Showing entry for Psoralen
Identification
- PhytoHub ID
- PHUB000244
- Name
- Psoralen
- Systematic Name
- Not Available
- Synonyms
- 6,7-Furanocoumarin
- Ficusin
- CAS Number
- Not Available
- Average Mass
- 186.166
- Monoisotopic Mass
- 186.031694053
- Chemical Formula
- C11H6O3
- IUPAC Name
- 7H-furo[3,2-g]chromen-7-one
- 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
Structure for Psoralen
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
- 18.09736649699071
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -2.8920811389599157
- pKa (strongest acidic)
- Not Available
- Number of Rings
- 3
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- Yes
- MDDR-like Rule
- No
External Links
- ChEBI
- 27616
- PubChem
- 6199
- Chemistry Dashboard
- DTXSID00216205
- KNApSAcK
- C00000297
- MetaboLights
- MTBLC27616
- Phenol-Explorer
- 718
- FooDB (Compounds)
- FDB012605
- PeakForestCompound
- 000217
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Coumarins and Furanocoumarins
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Coumarins and derivatives
- Super-class
- Phenylpropanoids and polyketides
- Sub-class
- Furanocoumarins
- Direct Parent Name
- Psoralens
- Alternative Parent Names
- ["1-benzopyrans", "Benzenoids", "Benzofurans", "Furans", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Lactones", "Organic oxides", "Organooxygen compounds", "Oxacyclic compounds", "Pyranones and derivatives"]
- External Descriptor Annotations
- ["Furanocoumarins", "a small molecule", "psoralens"]
- Substituent Names
- ["1-benzopyran", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzofuran", "Benzopyran", "Furan", "Heteroaromatic compound", "Hydrocarbon derivative", "Lactone", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Psoralen", "Pyran", "Pyranone"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Technology | Ion Mode | Collision Energy | View | |
|---|---|---|---|---|---|---|
| GC-MS | GC-EI-TOF | instrument=Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies | positive | Not Available | View Spectrum | |
| GC-MS | GC-EI-TOF | instrument=Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies | positive | Not Available | View Spectrum | |
| GC-MS | GC-EI-TOF | instrument=Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies | positive | Not Available | View Spectrum | |
| GC-MS | GC-EI-TOF | instrument=Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies | positive | Not Available | View Spectrum | |
| Predicted GC-MS | GC-MS | Predicted by CFMID-EI, energy0 | Positive | Not Available | View Spectrum | |
| Predicted GC-MS | GC-MS | Predicted by CFMID-EI, energy0 | Ei | Not Available | View Spectrum | |
| Predicted GC-MS | GC-MS | Predicted by CFMID-EI, energy0 | Ei | Not Available | View Spectrum | |
| LC-MS/MS | LC-ESI-qTof | From GNPS Library | Positive | V | View Spectrum | |
| LC-MS/MS | LC-ESI-QTOF | instrument=Agilent 1200 RRLC; Agilent 6520 QTOF | positive | V | View Spectrum | |
| LC-MS/MS | LC-ESI-QTOF | instrument=Agilent 1200 RRLC; Agilent 6520 QTOF | positive | V | View Spectrum | |
| LC-MS/MS | LC-ESI-QTOF | instrument=Agilent 1200 RRLC; Agilent 6520 QTOF | positive | V | View Spectrum | |
| LC-MS/MS | Not Available | instrument=qTof | positive | V | View Spectrum | |
| LC-MS/MS | Not Available | instrument=Maxis II HD Q-TOF Bruker | positive | V | View Spectrum | |
| LC-MS/MS | Not Available | Not Available | Positive | 10V | View Spectrum | |
| LC-MS/MS | Not Available | Not Available | Positive | 20V | View Spectrum | |
| LC-MS/MS | Not Available | Not Available | Positive | 40V | View Spectrum | |
| LC-MS/MS | LC-ESI-ITFT | Thermo Fisher Scientific LTQ Orbitrap XL | Positive | 50V | View Spectrum | |
| LC-MS/MS | LC-ESI-ITFT | Thermo Fisher Scientific LTQ Orbitrap XL | Positive | 45V | View Spectrum | |
| LC-MS/MS | LC-ESI-ITFT | Thermo Fisher Scientific LTQ Orbitrap XL | Positive | 85V | View Spectrum | |
| LC-MS/MS | LC-ESI-ITFT | Thermo Fisher Scientific LTQ Orbitrap XL | Positive | 85V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Positive | 10V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Positive | 20V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Positive | 40V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Negative | 10V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Negative | 20V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Negative | 40V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID 4.0 | Positive | 10V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID 4.0 | Positive | 20V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID 4.0 | Positive | 40V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID 4.0 | Negative | 10V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID 4.0 | Negative | 20V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID 4.0 | Negative | 40V | View Spectrum |
Food Sources
No food source information available
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
No metabolism information available
Inter-Individual Variations in Metabolism
No data on inter-individual variations available