Adhumulone
precursor
Showing entry for Adhumulone
Identification
- PhytoHub ID
- PHUB002495
- Name
- Adhumulone
- Systematic Name
- Not Available
- Synonyms
- 3,5,6-Trihydroxy-4,6-bis(3-methyl-2-butenyl)-2-(2-methyl-1-oxobutyl)-2,4-cyclohexadien-1-one
- CAS Number
- 1128114-86-2
- Average Mass
- 362.466
- Monoisotopic Mass
- 362.209324066
- Chemical Formula
- C21H30O5
- IUPAC Name
- Not Available
- InChI Key
- LDXMPKMQIKGJFN-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C21H30O5/c1-7-14(6)17(22)16-18(23)15(9-8-12(2)3)19(24)21(26,20(16)25)11-10-13(4)5/h8,10,14,23-24,26H,7,9,11H2,1-6H3
- SMILES
CCC(C)C(=O)C1=C(O)C(CC=C(C)C)=C(O)C(O)(CC=C(C)C)C1=O
- Structure
Structure for Adhumulone
Calculated Properties
- Solubility (ALOGPS)
- 1.30e-01 g/l
- LogS (ALOGPS)
- -3.45
- LogP (ALOGPS)
- 2.24
- 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
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Organooxygen compounds
- Super-class
- Organic oxygen compounds
- Sub-class
- Carbonyl compounds
- Direct Parent Name
- Acyloins
- Alternative Parent Names
- ["Cyclic ketones", "Enols", "Hydrocarbon derivatives", "Organic oxides", "Polyols", "Tertiary alcohols", "Vinylogous acids"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["Acyloin", "Alcohol", "Aliphatic homomonocyclic compound", "Cyclic ketone", "Enol", "Hydrocarbon derivative", "Ketone", "Organic oxide", "Polyol", "Tertiary alcohol", "Vinylogous acid"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
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