precursor

Showing entry for Fisetin

Identification

PhytoHub ID
PHUB000657
Name
Fisetin
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
286.239
Monoisotopic Mass
286.047738042
Chemical Formula
C15H10O6
IUPAC Name
2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-4H-chromen-4-one
InChI Key
XHEFDIBZLJXQHF-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C15H10O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,16-18,20H
SMILES
OC1=CC=C2C(OC(=C(O)C2=O)C2=CC(O)=C(O)C=C2)=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.51e-01 g/l
LogS (ALOGPS)
-3.28
LogP (ALOGPS)
2.03
Hydrogen Acceptors
6
Hydrogen Donors
4
Rotatable Bond Count
1
Polar Surface Area
107.22000000000001
Refractivity
74.8813
Polarizability
27.64583811982414
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.856247726581812
pKa (strongest acidic)
6.3180160019747795
Number of Rings
3
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Flavonoids
Sub-class
Flavonols

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Flavonoids
Super-class
Phenylpropanoids and polyketides
Sub-class
Flavones
Direct Parent Name
Flavonols
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "3'-hydroxyflavonoids", "3-hydroxyflavonoids", "4'-hydroxyflavonoids", "7-hydroxyflavonoids", "Benzene and substituted derivatives", "Catechols", "Chromones", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Organic oxides", "Organooxygen compounds", "Oxacyclic compounds", "Pyranones and derivatives"]
External Descriptor Annotations
["3'-hydroxyflavonoid", "7-hydroxyflavonol", "Flavones and Flavonols", "flavonols", "tetrahydroxyflavone"]
Substituent Names
["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "3'-hydroxyflavonoid", "3-hydroxyflavone", "3-hydroxyflavonoid", "4'-hydroxyflavonoid", "7-hydroxyflavonoid", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Catechol", "Chromone", "Heteroaromatic compound", "Hydrocarbon derivative", "Hydroxyflavonoid", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Phenol", "Pyran", "Pyranone"]

Spectra from Online Resources

Record IDSourceDescriptionView
BML00281MassBankLC-ESI-QTOF Spectrum - 10 ev, unspecifiedView Spectra
BML00299MassBankLC-ESI-QTOF Spectrum - 40 ev, unspecifiedView Spectra
BML00306MassBankLC-ESI-QTOF Spectrum - 10 ev, unspecifiedView Spectra
BML00310MassBankLC-ESI-QTOF Spectrum - 20 ev, unspecifiedView Spectra
BML81235MassBankLC-ESI-QTOF Spectrum - -, unspecifiedView Spectra
BML81236MassBankLC-ESI-QTOF Spectrum - -, unspecifiedView Spectra
FIO00085MassBankLC-ESI-QTOF Spectrum - 10 eV, unspecifiedView Spectra
FIO00086MassBankLC-ESI-QTOF Spectrum - 20 eV, unspecifiedView Spectra
FIO00087MassBankLC-ESI-QTOF Spectrum - 30 eV, unspecifiedView Spectra
FIO00088MassBankLC-ESI-QTOF Spectrum - 40 eV, unspecifiedView Spectra
FIO00089MassBankLC-ESI-QTOF Spectrum - 50 eV, unspecifiedView Spectra
FIO00090MassBankLC-ESI-QTOF Spectrum - 10 eV, unspecifiedView Spectra
FIO00091MassBankLC-ESI-QTOF Spectrum - 20 eV, unspecifiedView Spectra
FIO00092MassBankLC-ESI-QTOF Spectrum - 30 eV, unspecifiedView Spectra
FIO00093MassBankLC-ESI-QTOF Spectrum - 40 eV, unspecifiedView Spectra
FIO00094MassBankLC-ESI-QTOF Spectrum - 50 eV, unspecifiedView Spectra

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0ab9-1690000000-d5039a5fb028f0a7256e2017-07-27View Spectrum
LC-MS/MSLC-MS/MS Spectrum - ESI-TOF 20V, Negativesplash10-0a4r-0290000000-5c8ad469168402341b9f2017-08-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - ESI-TOF 10V, Negativesplash10-001i-0090000000-f3c523b1f1bc8f01642b2017-08-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - ESI-TOF 40V, Negativesplash10-001i-0090000000-f3c523b1f1bc8f01642b2017-08-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - ESI-TOF 20V, Negativesplash10-0a4r-0290000000-5c8ad469168402341b9f2017-09-12View Spectrum
LC-MS/MSLC-MS/MS Spectrum - ESI-TOF 10V, Negativesplash10-001i-0090000000-f3c523b1f1bc8f01642b2017-09-12View Spectrum
LC-MS/MSLC-MS/MS Spectrum - ESI-TOF 40V, Negativesplash10-00b9-0890000000-a1442e3e62aebd868ecc2017-09-12View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , negativesplash10-000i-0090000000-c1553f0c611f67bf4f9d2017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , negativesplash10-000i-0590000000-d5ae2c650c208f2280a12017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , negativesplash10-0f79-0940000000-01a46744a5b3400edf4e2017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , negativesplash10-0079-0920000000-e90e3306aeee5a3a860c2017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , negativesplash10-00du-2910000000-290829e57b6f173be8a62017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , negativesplash10-000i-0390000000-5b81a7908f16f0a7ea482017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , negativesplash10-000i-0090000000-d6424bbb654f1f6f9a3d2017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Linear Ion Trap , negativesplash10-03dr-0930000000-e2686cac73cb1e9d586c2017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Linear Ion Trap , negativesplash10-03dr-0930000000-fc2111437a5a1f4d2f762017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-TOF , negativesplash10-0a4r-0290000000-5c8ad469168402341b9f2017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-TOF , negativesplash10-00b9-0890000000-a1442e3e62aebd868ecc2017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-000i-0090000000-60a3ecd3089a9c06f89b2017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-000i-0090000000-1ecacca5cc3e871c68dc2017-09-14View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0090000000-6d3e3fae302b13749b3c2016-08-02View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0190000000-fa6ae23672d8fb2c4efb2016-08-02View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05tr-9850000000-14051005517b6d072cd02016-08-02View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0090000000-102aac56e2bc55e0dcfc2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0190000000-69c5e8b68799012b79192016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014l-4940000000-9709db31d8ea67c1140b2016-08-03View Spectrum

Food Sources

No food source information available

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Fisetin Fisetinhumanplasmaunchanged<1h>20µmol/LNot AvailableC15H10O6286.047738042 Publications
Fisetin Geraldonehumanplasmaunknown<1h>20µmol/LNot AvailableC16H12O5284.068473486 Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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