Coumarin
precursor
Showing entry for Coumarin
Identification
- PhytoHub ID
- PHUB000238
- Name
- Coumarin
- Systematic Name
- Not Available
- Synonyms
- 1,2-Benzopyrone
- CAS Number
- Not Available
- Average Mass
- 146.145
- Monoisotopic Mass
- 146.036779433
- Chemical Formula
- C9H6O2
- IUPAC Name
- 2H-chromen-2-one
- InChI Key
- ZYGHJZDHTFUPRJ-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H
- SMILES
O=C1OC2=CC=CC=C2C=C1
- Structure
Structure for Coumarin
Calculated Properties
- Solubility (ALOGPS)
- 1.00e+00 g/l
- LogS (ALOGPS)
- -2.16
- LogP (ALOGPS)
- 1.72
- Hydrogen Acceptors
- 1
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 0
- Polar Surface Area
- 26.3
- Refractivity
- 41.54860000000001
- Polarizability
- 14.362215597078222
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -6.940141845991088
- pKa (strongest acidic)
- Not Available
- Number of Rings
- 2
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- Yes
- MDDR-like Rule
- No
External Links
- ChEBI
- 28794
- PubChem
- 323
- Chemistry Dashboard
- DTXSID7020348
- KNApSAcK
- C00002460
- MetaboLights
- MTBLC28794
- Phenol-Explorer
- 635
- PeakForestCompound
- 000211
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
- Not Available
- Direct Parent Name
- Coumarins and derivatives
- Alternative Parent Names
- ["1-benzopyrans", "Benzenoids", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Lactones", "Organic oxides", "Organooxygen compounds", "Oxacyclic compounds", "Pyranones and derivatives"]
- External Descriptor Annotations
- ["Phenylpropanoids", "a coumarin", "coumarins"]
- Substituent Names
- ["1-benzopyran", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Coumarin", "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 |
|---|---|---|---|
| BML01352 | MassBank | LC-ESI-QTOF Spectrum - 10 ev, unspecified | View Spectra |
| BML01359 | MassBank | LC-ESI-QTOF Spectrum - 20 ev, unspecified | View Spectra |
| BML01366 | MassBank | LC-ESI-QTOF Spectrum - 40 ev, unspecified | View Spectra |
| BML80985 | MassBank | LC-ESI-QTOF Spectrum - -, unspecified | View Spectra |
| FIO00033 | MassBank | LC-ESI-QTOF Spectrum - 10 eV, unspecified | View Spectra |
| FIO00034 | MassBank | LC-ESI-QTOF Spectrum - 20 eV, unspecified | View Spectra |
| FIO00035 | MassBank | LC-ESI-QTOF Spectrum - 30 eV, unspecified | View Spectra |
| FIO00036 | MassBank | LC-ESI-QTOF Spectrum - 40 eV, unspecified | View Spectra |
| FIO00037 | MassBank | LC-ESI-QTOF Spectrum - 50 eV, unspecified | View Spectra |
| JP001132 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP007406 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP009576 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| PB004701 | MassBank | LC-ESI-QQ Spectrum - 23 eV, unspecified | View Spectra |
| PB004702 | MassBank | LC-ESI-QQ Spectrum - 25 eV, unspecified | View Spectra |
| PB004703 | MassBank | LC-ESI-QQ Spectrum - 28 eV, unspecified | View Spectra |
Food Sources
No food source information available
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
No metabolism information available
Inter-Individual Variations Metabolism
No data on inter-individual variations available