precursor

Showing entry for Chrysin

Identification

PhytoHub ID
PHUB000870
Name
Chrysin
Systematic Name
Not Available
Synonyms
  • 5,7-Dihydroxyflavone
CAS Number
Not Available
Average Mass
254.241
Monoisotopic Mass
254.057908802
Chemical Formula
C15H10O4
IUPAC Name
5,7-dihydroxy-2-phenyl-4H-chromen-4-one
InChI Key
RTIXKCRFFJGDFG-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H
SMILES
OC1=CC(O)=C2C(=O)C=C(OC2=C1)C1=CC=CC=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.05e-01 g/l
LogS (ALOGPS)
-3.38
LogP (ALOGPS)
3.44
Hydrogen Acceptors
4
Hydrogen Donors
2
Rotatable Bond Count
1
Polar Surface Area
66.76
Refractivity
70.933
Polarizability
25.727745149733636
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-5.382203662884746
pKa (strongest acidic)
6.577777051084265
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
Flavones

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Flavonoids
Super-class
Phenylpropanoids and polyketides
Sub-class
Flavones
Direct Parent Name
Flavones
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "5-hydroxyflavonoids", "7-hydroxyflavonoids", "Benzene and substituted derivatives", "Chromones", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Organic oxides", "Organooxygen compounds", "Oxacyclic compounds", "Pyranones and derivatives", "Vinylogous acids"]
External Descriptor Annotations
["7-hydroxyflavonol", "Flavones and Flavonols", "dihydroxyflavone", "flavones"]
Substituent Names
["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "5-hydroxyflavonoid", "7-hydroxyflavonoid", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Chromone", "Flavone", "Heteroaromatic compound", "Hydrocarbon derivative", "Hydroxyflavonoid", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Pyran", "Pyranone", "Vinylogous acid"]

Spectra from Online Resources

Record IDSourceDescriptionView
BML01054MassBankLC-ESI-QTOF Spectrum - 10 ev, unspecifiedView Spectra
BML01057MassBankLC-ESI-QTOF Spectrum - 20 ev, unspecifiedView Spectra
BML01060MassBankLC-ESI-QTOF Spectrum - 40 ev, unspecifiedView Spectra
BML01063MassBankLC-ESI-QTOF Spectrum - 10 ev, unspecifiedView Spectra
BML01066MassBankLC-ESI-QTOF Spectrum - 20 ev, unspecifiedView Spectra
BML01069MassBankLC-ESI-QTOF Spectrum - 40 ev, unspecifiedView Spectra
BML80935MassBankLC-ESI-QTOF Spectrum - -, unspecifiedView Spectra
BML80936MassBankLC-ESI-QTOF Spectrum - -, unspecifiedView Spectra
FIO00023MassBankLC-ESI-QTOF Spectrum - 10 eV, unspecifiedView Spectra
FIO00024MassBankLC-ESI-QTOF Spectrum - 20 eV, unspecifiedView Spectra
FIO00025MassBankLC-ESI-QTOF Spectrum - 30 eV, unspecifiedView Spectra
FIO00026MassBankLC-ESI-QTOF Spectrum - 40 eV, unspecifiedView Spectra
FIO00027MassBankLC-ESI-QTOF Spectrum - 50 eV, unspecifiedView Spectra
FIO00028MassBankLC-ESI-QTOF Spectrum - 10 eV, unspecifiedView Spectra
FIO00029MassBankLC-ESI-QTOF Spectrum - 20 eV, unspecifiedView Spectra
FIO00030MassBankLC-ESI-QTOF Spectrum - 30 eV, unspecifiedView Spectra
FIO00031MassBankLC-ESI-QTOF Spectrum - 40 eV, unspecifiedView Spectra
FIO00032MassBankLC-ESI-QTOF Spectrum - 50 eV, unspecifiedView Spectra

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
LC-MS/MSLC-MS/MS Spectrum - ESI-TOF , Negativesplash10-0002-0020900000-2dbcc5b06309066d63b52017-08-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - ESI-TOF 26V, Negativesplash10-0udi-0290000000-bdd70471bc805c9009b22017-08-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - ESI-TOF 40V, Negativesplash10-0fr6-0900000000-eee4ea35750adc10ef1b2017-08-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - ESI-TOF , Negativesplash10-0udi-0090000000-2f6b543a5679e285552a2017-09-12View Spectrum
LC-MS/MSLC-MS/MS Spectrum - ESI-TOF 26V, Negativesplash10-0udi-0290000000-bdd70471bc805c9009b22017-09-12View Spectrum
LC-MS/MSLC-MS/MS Spectrum - ESI-TOF 40V, Negativesplash10-0fr6-0900000000-eee4ea35750adc10ef1b2017-09-12View Spectrum
LC-MS/MSLC-MS/MS Spectrum - DI-ESI-qTof , Negativesplash10-0udi-0490000000-554518d0a352f29f80932017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - DI-ESI-qTof , Positivesplash10-0zfr-0950000000-51b2794dec3e6f6eea6a2017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , negativesplash10-0udi-0090000000-9cc0f49937b1a8fa0b342017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , negativesplash10-0udi-0090000000-66cd77f4bd910deb01032017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , negativesplash10-0udi-0290000000-10a8a1236031b97efe7a2017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , negativesplash10-0fr6-0920000000-19bbcaf4a2423b2cb49d2017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , negativesplash10-014m-0900000000-200355de722ac7f96ef72017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , negativesplash10-0udi-0090000000-ac2af4316665e2509d892017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , negativesplash10-0udi-0190000000-8f5ac4706417c39a2d622017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , negativesplash10-0gbc-0900000000-d619653decf40895a5112017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Linear Ion Trap , negativesplash10-0a4i-0390000000-eb3159b6ffe6b7c816b22017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Linear Ion Trap , negativesplash10-006t-3930000000-3775c8b9ef4bbb0cb3522017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Linear Ion Trap , negativesplash10-0udi-0090000000-c8b5dd372a2667398b012017-09-14View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0090000000-c8a1f1ae722a2b79308a2015-04-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0090000000-191437b0a57325aec07a2015-04-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udr-4950000000-f1f4abaafec11c5008902015-04-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0090000000-4c48fd26f99d65b20cd92015-04-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0090000000-acfd169c302ecc539f582015-04-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udi-1940000000-98ef8f11854760675c832015-04-25View 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
Chrysin Chrysinratplasmaunchanged3h-5h<20 nmol/LNo dataC15H10O4254.057908802 Publications
Chrysin Chrysin glucuronideratplasmahost metabolism5h-8h50-200 nmol/LNo data Publications
Chrysin Chrysin sulfateratplasmahost metabolism5h-8h50-200 nmol/LNo data Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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