Cohumulone
precursor
Showing entry for Cohumulone
Identification
- PhytoHub ID
- PHUB002493
- Name
- Cohumulone
- Systematic Name
- Not Available
- Synonyms
- 3,5,6-Trihydroxy-2-isobutanoyl-4,6-diprenyl-2,4-cyclohexadien-1-one
- 3,5,6-Trihydroxy-4,6-bis(3-methyl-2-butenyl)-2-(2-methyl-1-oxopropyl)-2,4-cyclohexadien-1-one.
- CAS Number
- 142628-20-4
- Average Mass
- 348.439
- Monoisotopic Mass
- 348.193674002
- Chemical Formula
- C20H28O5
- IUPAC Name
- Not Available
- InChI Key
- DRSITEVYZGOOQG-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C20H28O5/c1-11(2)7-8-14-17(22)15(16(21)13(5)6)19(24)20(25,18(14)23)10-9-12(3)4/h7,9,13,22-23,25H,8,10H2,1-6H3
- SMILES
CC(C)C(=O)C1=C(O)C(CC=C(C)C)=C(O)C(O)(CC=C(C)C)C1=O
- Structure
Structure for Cohumulone
Calculated Properties
- Solubility (ALOGPS)
- 1.65e-01 g/l
- LogS (ALOGPS)
- -3.33
- LogP (ALOGPS)
- 1.97
- Hydrogen Acceptors
- Not Available
- Hydrogen Donors
- Not Available
- Rotatable Bond Count
- Not Available
- Polar Surface Area
- Not Available
- Refractivity
- Not Available
- Polarizability
- Not Available
- Formal Charge
- Not Available
- Physiological Charge
- Not Available
- pKa (strongest basic)
- Not Available
- pKa (strongest acidic)
- Not Available
- Number of Rings
- Not Available
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
No external links
Taxonomy as Food Phytochemical
- Family
- Miscellaneous phytochemicals
- Class
- Miscellaneous phytochemicals
- Sub-class
- Not Available
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| LC-MS/MS | LC-ESI-QTOF | Negative | medium | View Spectrum | (223.0641,0.12412412);(235.061,0.78978979);(236.0652,0.15915916);(278.1155,1.0);(279.1155,0.13613614) | |
| LC-MS/MS | LC-ESI-QTOF | Negative | medium | View Spectrum | (235.0622,0.20620621);(278.1155,1.0);(279.1206,0.14814815) | |
| LC-MS/MS | LC-ESI-QTOF | Negative | high | View Spectrum | (165.0565,0.15115115);(193.0478,0.2042042);(207.065,0.38538539);(235.0618,1.0);(235.0999,0.21321321) | |
| LC-MS/MS | LC-ESI-UNKNOWN | Negative | high | View Spectrum | (165.056,0.151);(193.048,0.204);(207.065,0.385);(235.062,1.0);(235.1,0.213) | |
| LC-MS/MS | LC-ESI-UNKNOWN | Negative | medium | View Spectrum | (235.062,0.206);(278.116,1.0);(279.121,0.148) | |
| LC-MS/MS | LC-ESI-UNKNOWN | Negative | medium | View Spectrum | (223.064,0.124);(235.061,0.79);(236.065,0.159);(278.116,1.0);(279.116,0.136) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Beer | Beverages, Alcoholic | Publications | Show |
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