Umbelliferone
precursor
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
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
External Links
- ChEBI
- 27510
- PubChem
- 5281426
- Chemistry Dashboard
- DTXSID5052626
- KNApSAcK
- C00002503
- MetaboLights
- MTBLC27510
- Phenol-Explorer
- 641
- PeakForestCompound
- 000223
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 Phytochemical | Family | Class | Sub-class | |
---|---|---|---|---|
Coumarin | Polyphenols | Coumarins and Furanocoumarins | Not Available | Show 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 Online Resources
Record ID | Source | Description | View |
---|---|---|---|
FIO00493 | MassBank | LC-ESI-QTOF Spectrum - 10 eV, unspecified | View Spectra |
FIO00494 | MassBank | LC-ESI-QTOF Spectrum - 20 eV, unspecified | View Spectra |
FIO00495 | MassBank | LC-ESI-QTOF Spectrum - 30 eV, unspecified | View Spectra |
FIO00496 | MassBank | LC-ESI-QTOF Spectrum - 40 eV, unspecified | View Spectra |
FIO00497 | MassBank | LC-ESI-QTOF Spectrum - 50 eV, unspecified | View Spectra |
FIO00498 | MassBank | LC-ESI-QTOF Spectrum - 10 eV, unspecified | View Spectra |
FIO00499 | MassBank | LC-ESI-QTOF Spectrum - 20 eV, unspecified | View Spectra |
FIO00500 | MassBank | LC-ESI-QTOF Spectrum - 30 eV, unspecified | View Spectra |
FIO00501 | MassBank | LC-ESI-QTOF Spectrum - 40 eV, unspecified | View Spectra |
JP001133 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
JP004089 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
Food Sources
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 Phytochemical | Metabolite | Species | Biofluids | Origin | TMax | CMax | Urinary Excretion | Formula | Monoisotopic mass | ||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Umbelliferone | 4-Methylumbelliferone glucuronide | Not Available | Not Available | host metabolism | Not Available | Not Available | Not Available | C16H16O9 | 352.079432095 | ||||
Umbelliferone | 4-Methylumbelliferone sulfate | Not Available | Not Available | host metabolism | Not Available | Not Available | Not Available | C10H8O6S | 256.004159152 | ||||
Coumarin | Umbelliferone | Not Available | Not Available | Not Available | Not Available | Not Available | Not Available | C9H6O3 | 162.031694053 | Detailed Intervention Studies |
Inter-Individual Variations in Metabolism
Food Phytochemical | Metabolite | Effect | Value |
---|