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
Similar Structures

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

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 Online Resources

Record IDSourceDescriptionView
BML00644MassBankLC-ESI-QTOF Spectrum - 10 ev, unspecifiedView Spectra
BML00655MassBankLC-ESI-QTOF Spectrum - 20 ev, unspecifiedView Spectra
BML00666MassBankLC-ESI-QTOF Spectrum - 40 ev, unspecifiedView Spectra
BML82015MassBankLC-ESI-QTOF Spectrum - -, unspecifiedView Spectra
KZ000069MassBankGC-EI-TOF Spectrum - -, unspecifiedView Spectra
PR010228MassBankGC-EI-TOF Spectrum - -, unspecifiedView Spectra

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-0pbi-0900000000-f4158c6b7c0ecf20d9fe2017-09-12View Spectrum
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-0r2i-6900000000-276c6db470fc137774492017-09-12View Spectrum
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-0pbi-0900000000-f4158c6b7c0ecf20d9fe2018-05-18View Spectrum
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-0r2i-6900000000-276c6db470fc137774492018-05-18View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-052u-1900000000-900e13490ddfba7e89ef2017-07-27View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-qTof , Positivesplash10-00lr-1900000000-ac91ad62c36a29665a712017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-000i-0900000000-75211365e04f082732882017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-00lr-0900000000-fa9d08e8d5421ebeaa772017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-0f89-0900000000-bacd49139ec536fb55e72017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - , positivesplash10-00lr-1900000000-ac91ad62c36a29665a712017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - , positivesplash10-001r-0900000000-195d9e7e3b29cf95c3272017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-75211365e04f082732882021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-00lr-0900000000-fa9d08e8d5421ebeaa772021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 40V, Positivesplash10-0f89-0900000000-bacd49139ec536fb55e72021-09-20View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-287480067e742345fcb92015-05-27View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0900000000-2bf4a5ffe9d6883b015e2015-05-27View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-1900000000-519db61c8cb6a8a315492015-05-27View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-559cba64d14574cb00412015-05-27View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0900000000-503a6a3d5ba551e5c0f52015-05-27View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-0900000000-857f114f045cf9aa2b392015-05-27View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-f3f07adc83a68e9e76ff2021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0900000000-f3f07adc83a68e9e76ff2021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-0900000000-a2c2c14d0cf6b23ada922021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-89e4df10d3690e5a6d152021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0900000000-89e4df10d3690e5a6d152021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-0900000000-89e4df10d3690e5a6d152021-09-24View 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

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