Herniarin
precursor
Showing entry for Herniarin
Identification
- PhytoHub ID
- PHUB000257
- Name
- Herniarin
- Systematic Name
- Not Available
- Synonyms
- 7-Methoxy-2H-chromen-2-one
- CAS Number
- Not Available
- Average Mass
- 176.171
- Monoisotopic Mass
- 176.047344118
- Chemical Formula
- C10H8O3
- IUPAC Name
- 7-methoxy-2H-chromen-2-one
- InChI Key
- LIIALPBMIOVAHH-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C10H8O3/c1-12-8-4-2-7-3-5-10(11)13-9(7)6-8/h2-6H,1H3
- SMILES
COC1=CC2=C(C=CC(=O)O2)C=C1
- Structure
Structure for Herniarin
Calculated Properties
- Solubility (ALOGPS)
- 4.99e-01 g/l
- LogS (ALOGPS)
- -2.55
- LogP (ALOGPS)
- 1.88
- Hydrogen Acceptors
- 2
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 1
- Polar Surface Area
- 35.53
- Refractivity
- 48.01180000000001
- Polarizability
- 17.42684270138301
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -4.830651313921493
- pKa (strongest acidic)
- Not Available
- Number of Rings
- 2
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- Yes
- 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
- Coumarins and derivatives
- Super-class
- Phenylpropanoids and polyketides
- Sub-class
- Not Available
- Direct Parent Name
- Coumarins and derivatives
- Alternative Parent Names
- ["1-benzopyrans", "Alkyl aryl ethers", "Anisoles", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Lactones", "Organic oxides", "Oxacyclic compounds", "Pyranones and derivatives"]
- External Descriptor Annotations
- ["coumarins"]
- Substituent Names
- ["1-benzopyran", "Alkyl aryl ether", "Anisole", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Coumarin", "Ether", "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 | EI-B | instrument=HITACHI RMU-7L | positive | Not Available | View Spectrum | |
| GC-MS | EI-B | instrument=HITACHI RMU-6E | positive | Not Available | View Spectrum | |
| GC-MS | EI-B | instrument=HITACHI RMU-7L | positive | Not Available | View Spectrum | |
| GC-MS | EI-B | instrument=HITACHI RMU-6E | positive | 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 | DI-ESI-qTof | From GNPS Library | Positive | V | View Spectrum | |
| LC-MS/MS | LC-ESI-qTof | From GNPS Library | Positive | V | View Spectrum | |
| LC-MS/MS | Not Available | instrument=qTof | positive | V | View Spectrum | |
| LC-MS/MS | Not Available | instrument=Maxis II HD Q-TOF Bruker | positive | V | View Spectrum | |
| LC-MS/MS | ESI-QFT | adduct_type [M-H]- original_collision_energy 35HCD CannabisDB spectra from MoNa 2020 June Thermo Q Exactive HF Vaniya/Fiehn Natural Products Library | negative | 12V | View Spectrum | |
| LC-MS/MS | ESI-QFT | adduct_type [M-H]- original_collision_energy 45HCD CannabisDB spectra from MoNa 2020 June Thermo Q Exactive HF Vaniya/Fiehn Natural Products Library | negative | 15V | View Spectrum | |
| LC-MS/MS | ESI-QFT | adduct_type [M-H]- original_collision_energy 65HCD CannabisDB spectra from MoNa 2020 June Thermo Q Exactive HF Vaniya/Fiehn Natural Products Library | negative | 22V | View Spectrum | |
| LC-MS/MS | LC-ESI-QTOF | adduct_type [M-H]- original_collision_energy 10 V CannabisDB spectra from MoNa 2020 June Agilent 6530 Q-TOF Vaniya/Fiehn Natural Products Library | negative | 10V | View Spectrum | |
| LC-MS/MS | LC-ESI-QTOF | adduct_type [M-H]- original_collision_energy 20 V CannabisDB spectra from MoNa 2020 June Agilent 6530 Q-TOF Vaniya/Fiehn Natural Products Library | negative | 20V | View Spectrum | |
| LC-MS/MS | LC-ESI-QTOF | adduct_type [M-H]- original_collision_energy 40 V CannabisDB spectra from MoNa 2020 June Agilent 6530 Q-TOF Vaniya/Fiehn Natural Products Library | negative | 40V | View Spectrum | |
| LC-MS/MS | Not Available | Not Available | Negative | 40V | View Spectrum | |
| LC-MS/MS | Not Available | Not Available | Negative | 20V | View Spectrum | |
| LC-MS/MS | Not Available | Not Available | Negative | 10V | View Spectrum | |
| LC-MS/MS | Not Available | Not Available | Positive | 40V | View Spectrum | |
| LC-MS/MS | Not Available | Not Available | Positive | 10V | View Spectrum | |
| LC-MS/MS | Not Available | Not Available | Positive | 20V | 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 |
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