precursor metabolite

Showing entry for Umbelliferone

Identification

PhytoHub ID
PHUB000250
Name
Umbelliferone
Systematic Name
Not Available
Synonyms
  • 7-Hydroxycoumarin
  • Dichrin A
  • Hydrangin
  • Skimmetin
CAS Number
Not Available
Average Mass
162.144
Monoisotopic Mass
162.031694053
Chemical Formula
C9H6O3
IUPAC Name
7-hydroxy-2H-chromen-2-one
InChI Key
ORHBXUUXSCNDEV-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H
SMILES
OC1=CC2=C(C=C1)C=CC(=O)O2
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
4.38e+00 g/l
LogS (ALOGPS)
-1.57
LogP (ALOGPS)
1.85
Hydrogen Acceptors
2
Hydrogen Donors
1
Rotatable Bond Count
0
Polar Surface Area
46.53
Refractivity
43.5295
Polarizability
15.365037359850078
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-6.940639034952481
pKa (strongest acidic)
7.8357602201831815
Number of Rings
2
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Coumarins and Furanocoumarins
Sub-class
Not Available

Taxonomy as Metabolite

Metabolite Family
(Poly)phenol metabolites
Metabolite Class
Coumarins & Furanocoumarins metabolites
Metabolite Sub-class
Not Available

Taxonomy of its Food Phytochemical Precursor(s)

Food PhytochemicalFamilyClassSub-class
CoumarinPolyphenolsCoumarins and FuranocoumarinsNot AvailableShow Food Phytochemical

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Coumarins and derivatives
Super-class
Phenylpropanoids and polyketides
Sub-class
Hydroxycoumarins
Direct Parent Name
7-hydroxycoumarins
Alternative Parent Names
["1-benzopyrans", "1-hydroxy-2-unsubstituted benzenoids", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Lactones", "Organic oxides", "Organooxygen compounds", "Oxacyclic compounds", "Pyranones and derivatives"]
External Descriptor Annotations
["a coumarin", "coumarins", "hydroxycoumarin"]
Substituent Names
["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "7-hydroxycoumarin", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "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-MSEI-Binstrument=HITACHI RMU-7LpositiveNot AvailableView Spectrum
GC-MSEI-Binstrument=HITACHI RMU-6EpositiveNot AvailableView Spectrum
GC-MSEI-Binstrument=HITACHI RMU-7LpositiveNot AvailableView Spectrum
GC-MSEI-Binstrument=HITACHI RMU-6EpositiveNot AvailableView Spectrum
Predicted GC-MSGC-MSPredicted by CFMID-EI, energy0PositiveNot AvailableView Spectrum
Predicted GC-MSGC-MSPredicted by CFMID-EI, Ionization energy 70 eV fully TMS-derivatized (structure: C[Si](C)(C)OC1=CC=C2C=CC(=O)OC2=C1)PositiveNot AvailableView Spectrum
Predicted GC-MSGC-MSPredicted by CFMID-EI, energy0EiNot AvailableView Spectrum
LC-MS/MSESI-TOFNot AvailableNegative10VView Spectrum
LC-MS/MSESI-TOFNot AvailableNegative20VView Spectrum
LC-MS/MSESI-TOFNot AvailableNegative30VView Spectrum
LC-MS/MSESI-TOFNot AvailableNegativeVView Spectrum
LC-MS/MSESI-TOFFrom Sumner LibraryNegative10VView Spectrum
LC-MS/MSESI-TOFFrom Sumner LibraryNegative20VView Spectrum
LC-MS/MSESI-TOFFrom Sumner LibraryNegative30VView Spectrum
LC-MS/MSESI-TOFFrom Sumner LibraryNegativeVView Spectrum
LC-MS/MSESI-TOFFrom Sumner LibraryNegative10VView Spectrum
LC-MS/MSDI-ESI-qTofFrom GNPS LibraryPositiveVView Spectrum
LC-MS/MSDI-ESI-qTofFrom GNPS LibraryNegativeVView Spectrum
LC-MS/MSLC-ESI-QTOFinstrument=maXis (Bruker Daltonics)negativeVView Spectrum
LC-MS/MSLC-ESI-QTOFinstrument=maXis (Bruker Daltonics)negativeVView Spectrum
LC-MS/MSLC-ESI-QTOFinstrument=maXis (Bruker Daltonics)negativeVView Spectrum
LC-MS/MSLC-ESI-QTOFinstrument=maXis (Bruker Daltonics)negativeVView Spectrum
LC-MS/MSLinear Ion Trapinstrument=Thermo Finnigan LTQnegativeVView Spectrum
LC-MS/MSLinear Ion Trapinstrument=Thermo Finnigan LTQnegativeVView Spectrum
LC-MS/MSLC-ESI-TOFinstrument=impact HDnegativeVView Spectrum
LC-MS/MSLC-ESI-TOFinstrument=impact HDnegativeVView 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

NameGroup
CarrotVegetables, Root vegetablesShow
Celery stalksVegetables, Other vegetablesShow
CorianderHerbs and SpicesShow
CuminHerbs and SpicesShow
DillHerbs and SpicesShow
FennelHerbs and SpicesShow
ParsleyHerbs and SpicesShow
ParsnipVegetables, Root vegetablesShow

Food Sources of its Food Phytochemical(s)

No food source information available of its precursor(s)

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

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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