4-Hydroxycoumarin
precursor
Showing entry for 4-Hydroxycoumarin
Identification
- PhytoHub ID
- PHUB000233
- Name
- 4-Hydroxycoumarin
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 150.177
- Monoisotopic Mass
- 150.068079562
- Chemical Formula
- C9H10O2
- IUPAC Name
- 4-[(1E)-3-hydroxyprop-1-en-1-yl]phenol
- InChI Key
- PTNLHDGQWUGONS-OWOJBTEDSA-N
- InChI Identifier
InChI=1S/C9H10O2/c10-7-1-2-8-3-5-9(11)6-4-8/h1-6,10-11H,7H2/b2-1+
- SMILES
OC\C=C\C1=CC=C(O)C=C1
- Structure
Structure for 4-Hydroxycoumarin
Calculated Properties
- Solubility (ALOGPS)
- 6.97e+00 g/l
- LogS (ALOGPS)
- -1.33
- LogP (ALOGPS)
- 1.55
- Hydrogen Acceptors
- 2
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 2
- Polar Surface Area
- 40.46
- Refractivity
- 45.1734
- Polarizability
- 16.34932935620226
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -2.5262025042442593
- pKa (strongest acidic)
- 9.510114196257495
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Coumarins and Furanocoumarins
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Cinnamyl alcohols
- Super-class
- Phenylpropanoids and polyketides
- Sub-class
- Not Available
- Direct Parent Name
- Cinnamyl alcohols
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "Hydrocarbon derivatives", "Primary alcohols", "Styrenes"]
- External Descriptor Annotations
- ["4-hydroxycinnamyl alcohol", "Paracoumaryl alcohol derivatives", "phenols", "phenylpropanoid"]
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "Alcohol", "Aromatic homomonocyclic compound", "Benzenoid", "Cinnamyl alcohol", "Hydrocarbon derivative", "Monocyclic benzene moiety", "Organic oxygen compound", "Organooxygen compound", "Phenol", "Primary alcohol", "Styrene"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Technology | Ion Mode | Collision Energy | View | |
|---|---|---|---|---|---|---|
| Predicted GC-MS | GC-MS | Predicted by CFMID-EI, energy0 | Positive | Not Available | View Spectrum | |
| Predicted GC-MS | GC-MS | Predicted by CFMID-EI, Ionization energy 70 eV fully TMS-derivatized (structure: C[Si](C)(C)OC/C=C/C1=CC=C(O[Si](C)(C)C)C=C1) | Positive | Not Available | View Spectrum | |
| Predicted GC-MS | GC-MS | Predicted by CFMID-EI, energy0 | Ei | Not Available | 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 | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID 4.0 | Positive | 10V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID 4.0 | Positive | 20V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID 4.0 | Positive | 40V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID 4.0 | Negative | 10V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID 4.0 | Negative | 20V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID 4.0 | Negative | 40V | View Spectrum |
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 in Metabolism
No data on inter-individual variations available