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
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 Phytohub
Spectrum Type | Instrument Type | Technology | Ion Mode | Collision Energy | View | |
---|---|---|---|---|---|---|
GC-MS | GC-MS | Not Available | Not Available | Not Available | View Spectrum | |
GC-MS | EI-B | instrument=HITACHI RMU-7L | positive | Not Available | View Spectrum | |
GC-MS | EI-B | instrument=HITACHI RMU-6M | positive | Not Available | View Spectrum | |
GC-MS | EI-B | instrument=JEOL JMS-AX-505-H | positive | Not Available | View Spectrum | |
GC-MS | GC-MS | Not Available | Not Available | Not Available | View Spectrum | |
Predicted GC-MS | GC-MS | Predicted by CFMID-EI, energy0 | Positive | Not Available | View Spectrum | |
Predicted GC-MS | GC-MS | Predicted by CFMID-EI, energy0 | Ei | Not Available | View Spectrum | |
LC-MS/MS | Quattro_QQQ | delivery=Flow_Injection analyzer=Triple_Quad | Positive | 10V | View Spectrum | |
LC-MS/MS | Quattro_QQQ | delivery=Flow_Injection analyzer=Triple_Quad | Positive | 25V | View Spectrum | |
LC-MS/MS | Quattro_QQQ | delivery=Flow_Injection analyzer=Triple_Quad | Positive | 40V | View Spectrum | |
LC-MS/MS | EI-B (HITACHI RMU-7L) | Not Available | Positive | V | View Spectrum | |
LC-MS/MS | EI-B (HITACHI RMU-6M) | Not Available | Positive | V | View Spectrum | |
LC-MS/MS | EI-B (JEOL JMS-AX-505-H) | Not Available | Positive | V | View Spectrum | |
LC-MS/MS | DI-ESI-qTof | From GNPS Library | Positive | V | View Spectrum | |
LC-MS/MS | Linear Ion Trap | instrument=Thermo Finnigan LTQ | negative | V | View Spectrum | |
LC-MS/MS | LC-ESI-QTOF | instrument=maXis (Bruker Daltonics) | positive | V | View Spectrum | |
LC-MS/MS | LC-ESI-QTOF | instrument=maXis (Bruker Daltonics) | positive | V | View Spectrum | |
LC-MS/MS | LC-ESI-QTOF | instrument=maXis (Bruker Daltonics) | positive | V | View Spectrum | |
LC-MS/MS | LC-ESI-QTOF | instrument=maXis (Bruker Daltonics) | positive | V | View Spectrum | |
LC-MS/MS | LC-ESI-QTOF | instrument=maXis (Bruker Daltonics) | positive | V | View Spectrum | |
LC-MS/MS | LC-ESI-QQ | instrument=TSQ QUANTUM AM | positive | V | View Spectrum | |
LC-MS/MS | LC-ESI-QQ | instrument=TSQ QUANTUM AM | positive | V | View Spectrum | |
LC-MS/MS | LC-ESI-QQ | instrument=TSQ QUANTUM AM | positive | V | View Spectrum | |
LC-MS/MS | LC-ESI-QTOF | instrument=Agilent 1200 RRLC; Agilent 6520 QTOF | positive | V | View Spectrum | |
LC-MS/MS | LC-ESI-QTOF | instrument=Agilent 1200 RRLC; Agilent 6520 QTOF | positive | V | View Spectrum | |
LC-MS/MS | LC-ESI-QTOF | instrument=Agilent 1200 RRLC; Agilent 6520 QTOF | positive | V | View Spectrum | |
Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Positive | 10V | View Spectrum | |
Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Positive | 20V | View Spectrum | |
Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Positive | 40V | View Spectrum | |
Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Negative | 10V | View Spectrum | |
Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Negative | 20V | View Spectrum | |
Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Negative | 40V | View Spectrum |
Food Sources
No food source information available
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 | ||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Coumarin | Umbelliferone | Not Available | Not Available | Not Available | Not Available | Not Available | Not Available | C9H6O3 | 162.031694053 | Detailed Intervention Studies | |||
Coumarin | Coumaric acid (o-) | human | plasma | host metabolism | 1h-3h | 0.5-2µmol/L | Not Available | C9H8O3 | 164.047344118 | Detailed Intervention Studies | Publications |
Inter-Individual Variations in Metabolism
Food Phytochemical | Metabolite | Effect | Value |
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