cis-isohumulone
precursor
Showing entry for cis-isohumulone
Identification
- PhytoHub ID
- PHUB002498
- Name
- cis-isohumulone
- Systematic Name
- Not Available
- Synonyms
- (+)-cis-isohumulone
- CAS Number
- Not Available
- Average Mass
- 362.466
- Monoisotopic Mass
- 362.209324066
- Chemical Formula
- C21H30O5
- IUPAC Name
- Not Available
- InChI Key
- QARXXMMQVDCYGZ-YCRPNKLZSA-N
- InChI Identifier
InChI=1S/C21H30O5/c1-12(2)7-9-15-19(24)18(16(22)11-14(5)6)20(25)21(15,26)17(23)10-8-13(3)4/h7-8,14-15,25-26H,9-11H2,1-6H3/t15-,21+/m0/s1
- SMILES
CC(C)CC(=O)C1=C(O)[C@@](O)([C@@H](CC=C(C)C)C1=O)C(=O)CC=C(C)C
- Structure
Structure for cis-isohumulone
Calculated Properties
- Solubility (ALOGPS)
- 7.25e-02 g/l
- LogS (ALOGPS)
- -3.70
- LogP (ALOGPS)
- 2.49
- 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
- Prenol lipids
- Super-class
- Lipids and lipid-like molecules
- Sub-class
- Monoterpenoids
- Direct Parent Name
- Monocyclic monoterpenoids
- Alternative Parent Names
- ["Alpha-hydroxy ketones", "Cyclic ketones", "Enols", "Hydrocarbon derivatives", "Organic oxides", "Tertiary alcohols", "Vinylogous acids"]
- External Descriptor Annotations
- ["cyclic ketone", "enol", "enone", "tertiary alcohol"]
- Substituent Names
- ["Alcohol", "Aliphatic homomonocyclic compound", "Alpha-hydroxy ketone", "Carbonyl group", "Cyclic ketone", "Enol", "Hydrocarbon derivative", "Ketone", "Monocyclic monoterpenoid", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "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