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
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
15.365037359850078
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

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
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

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

PrecursorMetaboliteSpeciesBiofluidsOriginFormulaMonoisotopic mass
Umbelliferone 4-Methylumbelliferone glucuronideNot AvailableNot Availablehost metabolismC16H16O9352.079432095
Umbelliferone 4-Methylumbelliferone sulfateNot AvailableNot Availablehost metabolismC10H8O6S256.004159152
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