Identification

PhytoHub ID
PHUB000250
Name
Umbelliferone
Synonyms
  • 7-Hydroxycoumarin
  • Dichrin A
  • Hydrangin
  • Skimmetin
CAS Number
Not Available
Average Mass
162.144
Monoisotopic Mass
162.031694053
Chemical Formula
C9H6O3
IUPAC Name
umbelliferone
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

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
15.369727808099249
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-6.940639034952481
pKa (strongest acidic)
7.8357602201831815
FreewebChemaxon powered

Taxonomy

Family
Polyphenols
Class
Coumarins and Furanocoumarins
Sub-class
Not Available

Spectra

Record IDSourceDescriptionView
FIO00493MassBankLC-ESI-QTOF Spectrum - 10 eV, unspecifiedView Spectra
FIO00494MassBankLC-ESI-QTOF Spectrum - 20 eV, unspecifiedView Spectra
FIO00495MassBankLC-ESI-QTOF Spectrum - 30 eV, unspecifiedView Spectra
FIO00496MassBankLC-ESI-QTOF Spectrum - 40 eV, unspecifiedView Spectra
FIO00497MassBankLC-ESI-QTOF Spectrum - 50 eV, unspecifiedView Spectra
FIO00498MassBankLC-ESI-QTOF Spectrum - 10 eV, unspecifiedView Spectra
FIO00499MassBankLC-ESI-QTOF Spectrum - 20 eV, unspecifiedView Spectra
FIO00500MassBankLC-ESI-QTOF Spectrum - 30 eV, unspecifiedView Spectra
FIO00501MassBankLC-ESI-QTOF Spectrum - 40 eV, unspecifiedView Spectra
JP001133MassBankEI-B Spectrum - -, [M]+*View Spectra
JP004089MassBankEI-B Spectrum - -, [M]+*View Spectra

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

Metabolism

PrecursorMetaboliteSpeciesBiofluidsFormulaMonoisotopic mass
Umbelliferone 4-Methylumbelliferone glucuronideNot AvailableNot AvailableC16H16O9352.079432095
Umbelliferone 4-Methylumbelliferone sulfateNot AvailableNot AvailableC10H8O6S256.004159152
Back