precursor

Showing entry for 16-dJ1-phytoprostane

Identification

PhytoHub ID
PHUB000205
Name
16-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
8-[(5Z)-4-oxo-5-[(2Z)-pent-2-en-1-ylidene]cyclopent-2-en-1-yl]octanoic acid
InChI Key
PDNGUFGDDNNXDJ-PMXBIMRSSA-N
InChI Identifier
InChI=1S/C18H26O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h3,7,11,13-15H,2,4-6,8-10,12H2,1H3,(H,20,21)/b7-3-,16-11-
SMILES
CC\C=C/C=C1/C(CCCCCCCC(O)=O)C=CC1=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.25e-02 g/l
LogS (ALOGPS)
-4.36
LogP (ALOGPS)
5.00
Hydrogen Acceptors
3
Hydrogen Donors
1
Rotatable Bond Count
10
Polar Surface Area
54.37
Refractivity
88.13169999999998
Polarizability
34.32236320032092
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-4.944597230224242
pKa (strongest acidic)
4.847787435177212
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
Eicosanoids
Direct Parent Name
Prostaglandins and related compounds
Alternative Parent Names
["Carboxylic acids", "Cyclic ketones", "Hydrocarbon derivatives", "Medium-chain fatty acids", "Monocarboxylic acids and derivatives", "Organic oxides"]
External Descriptor Annotations
Not Available
Substituent Names
["Aliphatic homomonocyclic compound", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Cyclic ketone", "Hydrocarbon derivative", "Ketone", "Medium-chain fatty acid", "Monocarboxylic acid or derivatives", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Prostaglandin skeleton"]

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 Metabolism

No data on inter-individual variations available

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