Identification

PhytoHub ID
PHUB000238
Name
Coumarin
Systematic Name
Not Available
Synonyms
  • 1,2-Benzopyrone
CAS Number
Not Available
Average Mass
146.145
Monoisotopic Mass
146.036779433
Chemical Formula
C9H6O2
IUPAC Name
2H-chromen-2-one
InChI Key
ZYGHJZDHTFUPRJ-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H
SMILES
O=C1OC2=CC=CC=C2C=C1
Structure

Calculated Properties

Solubility (ALOGPS)
1.00e+00 g/l
LogS (ALOGPS)
-2.16
LogP (ALOGPS)
1.72
Hydrogen Acceptors
1
Hydrogen Donors
0
Rotatable Bond Count
0
Polar Surface Area
26.3
Refractivity
41.54860000000001
Polarizability
14.362215597078222
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-6.940141845991088
pKa (strongest acidic)
Not Available
Number of Rings
2
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
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
Not Available
Direct Parent Name
Coumarins and derivatives
Alternative Parent Names
["1-benzopyrans", "Benzenoids", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Lactones", "Organic oxides", "Organooxygen compounds", "Oxacyclic compounds", "Pyranones and derivatives"]
External Descriptor Annotations
["Phenylpropanoids", "a coumarin", "coumarins"]
Substituent Names
["1-benzopyran", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Coumarin", "Heteroaromatic compound", "Hydrocarbon derivative", "Lactone", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Pyran", "Pyranone"]

Spectra from Phytohub

Spectrum TypeInstrument TypeTechnologyIon ModeCollision EnergyView
GC-MSGC-MSNot AvailableNot AvailableNot AvailableView Spectrum
GC-MSEI-Binstrument=HITACHI RMU-7LpositiveNot AvailableView Spectrum
GC-MSEI-Binstrument=HITACHI RMU-6MpositiveNot AvailableView Spectrum
GC-MSEI-Binstrument=JEOL JMS-AX-505-HpositiveNot AvailableView Spectrum
GC-MSGC-MSNot AvailableNot AvailableNot AvailableView Spectrum
Predicted GC-MSGC-MSPredicted by CFMID-EI, energy0PositiveNot AvailableView Spectrum
Predicted GC-MSGC-MSPredicted by CFMID-EI, energy0EiNot AvailableView Spectrum
LC-MS/MSQuattro_QQQdelivery=Flow_Injection analyzer=Triple_QuadPositive10VView Spectrum
LC-MS/MSQuattro_QQQdelivery=Flow_Injection analyzer=Triple_QuadPositive25VView Spectrum
LC-MS/MSQuattro_QQQdelivery=Flow_Injection analyzer=Triple_QuadPositive40VView Spectrum
LC-MS/MSEI-B (HITACHI RMU-7L)Not AvailablePositiveVView Spectrum
LC-MS/MSEI-B (HITACHI RMU-6M)Not AvailablePositiveVView Spectrum
LC-MS/MSEI-B (JEOL JMS-AX-505-H)Not AvailablePositiveVView Spectrum
LC-MS/MSDI-ESI-qTofFrom GNPS LibraryPositiveVView Spectrum
LC-MS/MSLinear Ion Trapinstrument=Thermo Finnigan LTQnegativeVView Spectrum
LC-MS/MSLC-ESI-QTOFinstrument=maXis (Bruker Daltonics)positiveVView Spectrum
LC-MS/MSLC-ESI-QTOFinstrument=maXis (Bruker Daltonics)positiveVView Spectrum
LC-MS/MSLC-ESI-QTOFinstrument=maXis (Bruker Daltonics)positiveVView Spectrum
LC-MS/MSLC-ESI-QTOFinstrument=maXis (Bruker Daltonics)positiveVView Spectrum
LC-MS/MSLC-ESI-QTOFinstrument=maXis (Bruker Daltonics)positiveVView Spectrum
LC-MS/MSLC-ESI-QQinstrument=TSQ QUANTUM AMpositiveVView Spectrum
LC-MS/MSLC-ESI-QQinstrument=TSQ QUANTUM AMpositiveVView Spectrum
LC-MS/MSLC-ESI-QQinstrument=TSQ QUANTUM AMpositiveVView Spectrum
LC-MS/MSLC-ESI-QTOFinstrument=Agilent 1200 RRLC; Agilent 6520 QTOFpositiveVView Spectrum
LC-MS/MSLC-ESI-QTOFinstrument=Agilent 1200 RRLC; Agilent 6520 QTOFpositiveVView Spectrum
LC-MS/MSLC-ESI-QTOFinstrument=Agilent 1200 RRLC; Agilent 6520 QTOFpositiveVView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-IDPositive10VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-IDPositive20VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-IDPositive40VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-IDNegative10VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-IDNegative20VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-IDNegative40VView 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
Coumarin UmbelliferoneNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableC9H6O3162.031694053 Detailed Intervention Studies
Coumarin Coumaric acid (o-)humanplasmahost metabolism1h-3h0.5-2┬Ámol/LNot AvailableC9H8O3164.047344118 Detailed Intervention Studies Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
Back