Ineketone
precursor
Showing entry for Ineketone
Identification
- PhytoHub ID
- PHUB000009
- Name
- Ineketone
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 318.457
- Monoisotopic Mass
- 318.219494826
- Chemical Formula
- C20H30O3
- IUPAC Name
- Not Available
- InChI Key
- BWRPYSJNBVBIRP-FLFBIERCSA-N
- InChI Identifier
InChI=1S/C20H30O3/c1-6-18(4)10-13-14(21)11-20(23)15(8-7-9-17(20,2)3)19(13,5)16(22)12-18/h6,10,15-16,22-23H,1,7-9,11-12H2,2-5H3/t15-,16-,18-,19+,20+/m0/s1
- SMILES
CC1(C)CCC[C@H]2[C@]3(C)[C@@H](O)C[C@@](C)(C=C)C=C3C(=O)C[C@]12O
- Structure
Structure for Ineketone
Calculated Properties
- Solubility (ALOGPS)
- 4.91e-02 g/l
- LogS (ALOGPS)
- -3.81
- LogP (ALOGPS)
- 2.71
- 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
Taxonomy as Food Phytochemical
- Family
- Terpenoids
- Class
- Diterpenoids
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Prenol lipids
- Super-class
- Lipids and lipid-like molecules
- Sub-class
- Diterpenoids
- Direct Parent Name
- Diterpenoids
- Alternative Parent Names
- ["Cyclic alcohols and derivatives", "Hydrocarbon derivatives", "Hydrophenanthrenes", "Ketones", "Organic oxides", "Secondary alcohols", "Tertiary alcohols"]
- External Descriptor Annotations
- ["Diterpenoids (C20)", "phenanthrenes"]
- Substituent Names
- ["Alcohol", "Aliphatic homopolycyclic compound", "Carbonyl group", "Cyclic alcohol", "Diterpenoid", "Hydrocarbon derivative", "Hydrophenanthrene", "Ketone", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Phenanthrene", "Secondary alcohol", "Tertiary alcohol"]
Spectra from Online Resources
| Record ID | Source | Description | View |
|---|---|---|---|
| JP010664 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Rice | Cereals and cereal products | 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