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 | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| LC-MS/MS | LC-ESI-ITFT | Positive | high | View Spectrum | (105.0699,0.42242242);(115.0542,0.03603604);(133.0648,1.0);(151.0754,0.03903904);(161.0597,0.70870871);(179.0703,0.05605606) | |
| LC-MS/MS | LC-ESI-ITFT | Positive | medium | View Spectrum | (133.0648,0.19319319);(151.0754,0.08508509);(155.9745,0.03503504);(161.0597,1.0);(179.0703,0.75975976) | |
| LC-MS/MS | LC-ESI-ITFT | Positive | medium | View Spectrum | (105.0699,0.06406406);(133.0648,0.4024024);(151.0754,0.06906907);(161.0597,1.0);(179.0703,0.33033033) | |
| LC-MS/MS | LC-ESI-ITFT | Positive | medium | View Spectrum | (105.0699,0.03303303);(133.0648,0.23923924);(151.0754,0.07807808);(161.0597,1.0);(179.0703,0.57757758) | |
| LC-MS/MS | LC-ESI-ITFT | Positive | low | View Spectrum | (133.0648,0.22522523);(151.0754,0.09409409);(155.9743,0.11211211);(161.0597,1.0);(179.0703,0.75075075) | |
| LC-MS/MS | LC-ESI-Q | Positive | low | View Spectrum | (133.065,0.227);(151.075,0.096);(155.974,0.114);(161.06,1.0);(179.07,0.752) | |
| LC-MS/MS | LC-ESI-Q | Positive | medium | View Spectrum | (133.065,0.195);(151.075,0.086);(155.974,0.036);(161.06,1.0);(179.07,0.76) | |
| LC-MS/MS | LC-ESI-Q | Positive | medium | View Spectrum | (105.07,0.034);(133.065,0.24);(151.075,0.079);(161.06,1.0);(179.07,0.578) | |
| LC-MS/MS | LC-ESI-Q | Positive | medium | View Spectrum | (105.07,0.065);(133.065,0.403);(151.075,0.071);(161.06,1.0);(179.07,0.331) | |
| LC-MS/MS | LC-ESI-Q | Positive | high | View Spectrum | (105.07,0.423);(115.054,0.038);(133.065,1.0);(151.075,0.04);(161.06,0.709);(179.07,0.057) |
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