precursor

Showing entry for 9-dJ1-phytoprostane

Identification

PhytoHub ID
PHUB000213
Name
9-dJ1-phytoprostane
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
290.403
Monoisotopic Mass
290.188194697
Chemical Formula
C18H26O3
IUPAC Name
(9Z)-11-[(1Z)-2-ethyl-5-oxocyclopent-3-en-1-ylidene]undec-9-enoic acid
InChI Key
WRLHJNCNGIFTDZ-PUNCNYEPSA-N
InChI Identifier
InChI=1S/C18H26O3/c1-2-15-13-14-17(19)16(15)11-9-7-5-3-4-6-8-10-12-18(20)21/h7,9,11,13-15H,2-6,8,10,12H2,1H3,(H,20,21)/b9-7-,16-11-
SMILES
CCC1C=CC(=O)\C1=C/C=C\CCCCCCCC(O)=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
9.71e-03 g/l
LogS (ALOGPS)
-4.48
LogP (ALOGPS)
5.03
Hydrogen Acceptors
3
Hydrogen Donors
1
Rotatable Bond Count
10
Polar Surface Area
54.37
Refractivity
88.1317
Polarizability
34.75637636508111
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-4.941360652672635
pKa (strongest acidic)
4.988167283954664
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
Phytoprostanes
Sub-class
Not Available

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Fatty Acyls
Super-class
Lipids and lipid-like molecules
Sub-class
Fatty acids and conjugates
Direct Parent Name
Long-chain fatty acids
Alternative Parent Names
["Carboxylic acids", "Cyclic ketones", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Organic oxides", "Unsaturated fatty acids"]
External Descriptor Annotations
Not Available
Substituent Names
["Aliphatic homomonocyclic compound", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Cyclic ketone", "Hydrocarbon derivative", "Ketone", "Long-chain fatty acid", "Monocarboxylic acid or derivatives", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Unsaturated fatty acid"]

Spectra from Online Resources

No spectra information available

Food Sources

No food source information available

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

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