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
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 |
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 |
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