Mellein
precursor
Showing entry for Mellein
Identification
- PhytoHub ID
- PHUB000242
- Name
- Mellein
- Systematic Name
- Not Available
- Synonyms
- 3,4-Dihydro-8-hydroxy-3-methylisocoumarin
- Antibiotic AO-2
- Antibiotic BV-1
- Ochracin
- CAS Number
- Not Available
- Average Mass
- 178.187
- Monoisotopic Mass
- 178.062994182
- Chemical Formula
- C10H10O3
- IUPAC Name
- 8-hydroxy-3-methyl-3,4-dihydro-1H-2-benzopyran-1-one
- InChI Key
- KWILGNNWGSNMPA-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C10H10O3/c1-6-5-7-3-2-4-8(11)9(7)10(12)13-6/h2-4,6,11H,5H2,1H3
- SMILES
CC1CC2=C(C(O)=CC=C2)C(=O)O1
- Structure
Structure for Mellein
Calculated Properties
- Solubility (ALOGPS)
- 3.14e+00 g/l
- LogS (ALOGPS)
- -1.75
- LogP (ALOGPS)
- 2.27
- Hydrogen Acceptors
- 2
- Hydrogen Donors
- 1
- Rotatable Bond Count
- 0
- Polar Surface Area
- 46.53
- Refractivity
- 47.79260000000001
- Polarizability
- 17.99905206586904
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -4.295219685147943
- pKa (strongest acidic)
- 9.652553359850291
- Number of Rings
- 2
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Coumarins and Furanocoumarins
- Sub-class
- Not Available
Spectra from Phytohub
| Spectrum Type | Instrument Type | Technology | Ion Mode | Collision Energy | View | |
|---|---|---|---|---|---|---|
| LC-MS/MS | LC-ESI-ITFT | Thermo Fisher Scientific Q-Exactive | Positive | 50V | View Spectrum | |
| LC-MS/MS | LC-ESI-ITFT | Thermo Fisher Scientific Q-Exactive | Positive | 20V | View Spectrum | |
| LC-MS/MS | LC-ESI-ITFT | Thermo Fisher Scientific Q-Exactive | Positive | 35V | View Spectrum | |
| LC-MS/MS | LC-ESI-ITFT | Thermo Fisher Scientific Q-Exactive | Positive | 30V | View Spectrum | |
| LC-MS/MS | LC-ESI-ITFT | Thermo Fisher Scientific Q-Exactive | Positive | 10V | View Spectrum | |
| LC-MS/MS | LC-ESI-Q | UNKNOWN | Positive | 10V | View Spectrum | |
| LC-MS/MS | LC-ESI-Q | UNKNOWN | Positive | 20V | View Spectrum | |
| LC-MS/MS | LC-ESI-Q | UNKNOWN | Positive | 30V | View Spectrum | |
| LC-MS/MS | LC-ESI-Q | UNKNOWN | Positive | 35V | View Spectrum | |
| LC-MS/MS | LC-ESI-Q | UNKNOWN | Positive | 50V | 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