precursor

Showing entry for Coumarin

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
Similar Structures

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 Online Resources

Record IDSourceDescriptionView
BML01352MassBankLC-ESI-QTOF Spectrum - 10 ev, unspecifiedView Spectra
BML01359MassBankLC-ESI-QTOF Spectrum - 20 ev, unspecifiedView Spectra
BML01366MassBankLC-ESI-QTOF Spectrum - 40 ev, unspecifiedView Spectra
BML80985MassBankLC-ESI-QTOF Spectrum - -, unspecifiedView Spectra
FIO00033MassBankLC-ESI-QTOF Spectrum - 10 eV, unspecifiedView Spectra
FIO00034MassBankLC-ESI-QTOF Spectrum - 20 eV, unspecifiedView Spectra
FIO00035MassBankLC-ESI-QTOF Spectrum - 30 eV, unspecifiedView Spectra
FIO00036MassBankLC-ESI-QTOF Spectrum - 40 eV, unspecifiedView Spectra
FIO00037MassBankLC-ESI-QTOF Spectrum - 50 eV, unspecifiedView Spectra
JP001132MassBankEI-B Spectrum - -, [M]+*View Spectra
JP007406MassBankEI-B Spectrum - -, [M]+*View Spectra
JP009576MassBankEI-B Spectrum - -, [M]+*View Spectra
PB004701MassBankLC-ESI-QQ Spectrum - 23 eV, unspecifiedView Spectra
PB004702MassBankLC-ESI-QQ Spectrum - 25 eV, unspecifiedView Spectra
PB004703MassBankLC-ESI-QQ Spectrum - 28 eV, unspecifiedView Spectra

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-014v-6900000000-3e901733dc003512f3382014-06-16View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00kb-8900000000-89e86d11a0dc2841af422017-09-12View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-014i-7900000000-25bab36f91f71ac658172017-09-12View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-02tj-9600000000-4a54f8d648a87a9c58112017-09-12View Spectrum
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-014v-6900000000-3e901733dc003512f3382017-09-12View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0gba-2900000000-12d24ebfbc2cbaa9d2e02017-07-27View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)splash10-0002-0900000000-6ef9288c71771dd567742012-07-24View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)splash10-0006-9100000000-93154d9b40c4d0fdd1ae2012-07-24View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)splash10-014i-9000000000-72ec22913d1d574be75b2012-07-24View Spectrum
LC-MS/MSLC-MS/MS Spectrum - EI-B (HITACHI RMU-7L) , Positivesplash10-00kb-8900000000-89e86d11a0dc2841af422012-08-31View Spectrum
LC-MS/MSLC-MS/MS Spectrum - EI-B (HITACHI RMU-6M) , Positivesplash10-014i-7900000000-25bab36f91f71ac658172012-08-31View Spectrum
LC-MS/MSLC-MS/MS Spectrum - EI-B (JEOL JMS-AX-505-H) , Positivesplash10-02tj-9600000000-6e4062e14fc72534c96a2012-08-31View Spectrum
LC-MS/MSLC-MS/MS Spectrum - DI-ESI-qTof , Positivesplash10-015a-0900000100-6ae81e23a1a6770a9f592017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Linear Ion Trap , negativesplash10-000i-9200000000-38161abf759afe5aa9702017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-0002-0900000000-c06b97954c5a847401e82017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-0002-1900000000-6f05165347e6221503b02017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-0f6x-8900000000-6e9532ad6b20b76b3d4b2017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-0006-9300000000-3f95abb339f5c1aea7902017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-0006-9200000000-c404268b480236aaf1972017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-0f6x-9500000000-da852779b618f093b7672017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-0006-9300000000-c29bd55b8ca9510aec2f2017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-0006-9100000000-161d49edf4310e8a785c2017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-0002-0900000000-3777f28f5438e1f091602017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-0udi-0900000000-bfe432f57faff8d623182017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-0089-0000800900-d301ec3931fa0374d57a2017-09-14View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0900000000-e5519a8faf9232fc0fcc2015-05-27View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0900000000-a6dc6c6c3032891bd1342015-05-27View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-4900000000-139cc9674e0b2836e4412015-05-27View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-e1154242f99d56bc5ed42015-05-27View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0900000000-d6df7c01bbecf91182c92015-05-27View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udi-1900000000-961e88f9b351b2d27bec2015-05-27View 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-3h0.5-2µmol/LNot AvailableC9H8O3164.047344118 Detailed Intervention Studies Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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