precursor

Showing entry for 9-F1-phytoprostane

Identification

PhytoHub ID
PHUB000209
Name
9-F1-phytoprostane
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
328.449
Monoisotopic Mass
328.22497413
Chemical Formula
C18H32O5
IUPAC Name
(10E)-11-(2-ethyl-3,5-dihydroxycyclopentyl)-9-hydroxyundec-10-enoic acid
InChI Key
GKBLNJXQDMHILB-ZHACJKMWSA-N
InChI Identifier
InChI=1S/C18H32O5/c1-2-14-15(17(21)12-16(14)20)11-10-13(19)8-6-4-3-5-7-9-18(22)23/h10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/b11-10+
SMILES
CCC1C(O)CC(O)C1\C=C\C(O)CCCCCCCC(O)=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
3.37e-01 g/l
LogS (ALOGPS)
-2.99
LogP (ALOGPS)
3.14
Hydrogen Acceptors
5
Hydrogen Donors
4
Rotatable Bond Count
11
Polar Surface Area
97.99000000000001
Refractivity
90.15209999999999
Polarizability
38.75267864556968
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-1.6263151607895845
pKa (strongest acidic)
4.676745490968174
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
["Carbonyl compounds", "Carboxylic acids", "Cyclic alcohols and derivatives", "Cyclopentanols", "Hydrocarbon derivatives", "Hydroxy fatty acids", "Long-chain fatty acids", "Monocarboxylic acids and derivatives", "Organic oxides", "Unsaturated fatty acids"]
External Descriptor Annotations
Not Available
Substituent Names
["Alcohol", "Aliphatic homomonocyclic compound", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Cyclic alcohol", "Cyclopentanol", "Fatty acid", "Hydrocarbon derivative", "Hydroxy fatty acid", "Long-chain fatty acid", "Monocarboxylic acid or derivatives", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Prostaglandin skeleton", "Secondary alcohol", "Unsaturated fatty acid"]

Spectra from Phytohub

Food Sources

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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