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[[email protected]]2[[email protected]]3(C)[[email protected]@H](O)C[[email protected]@](C)(C=C)C=C3C(=O)C[[email protected]]12O
Structure

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 Precursor

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 IDSourceDescriptionView
JP010664MassBankEI-B Spectrum - -, [M]+*View Spectra

Food Sources

NameGroup
RiceCereals and cereal products PublicationsShow

Metabolism

No metabolism information available

Inter-Individual Variations Metabolism

No data on inter-individual variations available

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