Humulone
precursor
Showing entry for Humulone
Identification
- PhytoHub ID
- PHUB001400
- Name
- Humulone
- Systematic Name
- Not Available
- Synonyms
- humulon
- α-lupulic acid
- CAS Number
- 26472-41-3
- Average Mass
- 362.466
- Monoisotopic Mass
- 362.209324066
- Chemical Formula
- C21H30O5
- IUPAC Name
- (6R)-3,5,6-trihydroxy-4,6-bis(3-methylbut-2-en-1-yl)-2-(3-methylbutanoyl)cyclohexa-2,4-dien-1-one
- InChI Key
- VMSLCPKYRPDHLN-OAQYLSRUSA-N
- InChI Identifier
InChI=1S/C21H30O5/c1-12(2)7-8-15-18(23)17(16(22)11-14(5)6)20(25)21(26,19(15)24)10-9-13(3)4/h7,9,14,23-24,26H,8,10-11H2,1-6H3/t21-/m1/s1
- SMILES
CC(C)CC(=O)C1=C(O)C(CC=C(C)C)=C(O)[C@](O)(CC=C(C)C)C1=O
- Structure
Structure for Humulone
Calculated Properties
- Solubility (ALOGPS)
- Not Available
- LogS (ALOGPS)
- Not Available
- LogP (ALOGPS)
- Not Available
- Hydrogen Acceptors
- 5
- Hydrogen Donors
- 3
- Rotatable Bond Count
- 7
- Polar Surface Area
- 94.83
- Refractivity
- 106.30349999999996
- Polarizability
- 40.35017828863901
- Formal Charge
- 0
- Physiological Charge
- -2
- pKa (strongest basic)
- -4.243042789896746
- pKa (strongest acidic)
- 4.4460456775548
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
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 | low | View Spectrum | (292.1299,0.73873874);(361.2002,1.0);(362.21,0.36636637) | |
| LC-MS/MS | LC-ESI-QTOF | Negative | medium | View Spectrum | (178.7188,0.08108108);(236.0512,0.0950951);(251.0887,0.0980981);(262.149,0.11011011);(292.1322,1.0);(293.134,0.19119119);(361.1961,0.15015015);(362.2105,0.08108108) | |
| LC-MS/MS | LC-ESI-UNKNOWN | Negative | medium | View Spectrum | (178.719,0.081);(236.051,0.095);(251.089,0.098);(262.149,0.11);(292.132,1.0);(293.134,0.191);(361.196,0.15);(362.21,0.081) | |
| LC-MS/MS | LC-ESI-UNKNOWN | Negative | low | View Spectrum | (292.13,0.739);(361.2,1.0);(362.21,0.366) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Beer | Beverages, Alcoholic | Publications | Show |
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
| Food Phytochemical | Metabolite | Species | Biofluids | Origin | TMax | CMax | Urinary Excretion | Formula | Monoisotopic mass |
|---|
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|