precursor

Showing entry for 9-E1-phytoprostane

Identification

PhytoHub ID
PHUB000208
Name
9-E1-phytoprostane
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
326.433
Monoisotopic Mass
326.209324066
Chemical Formula
C18H30O5
IUPAC Name
(10E)-11-(2-ethyl-5-hydroxy-3-oxocyclopentyl)-9-hydroxyundec-10-enoic acid
InChI Key
GEVZHBGQVSRMPD-ZHACJKMWSA-N
InChI Identifier
InChI=1S/C18H30O5/c1-2-14-15(17(21)12-16(14)20)11-10-13(19)8-6-4-3-5-7-9-18(22)23/h10-11,13-15,17,19,21H,2-9,12H2,1H3,(H,22,23)/b11-10+
SMILES
CCC1C(\C=C\C(O)CCCCCCCC(O)=O)C(O)CC1=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
3.67e-01 g/l
LogS (ALOGPS)
-2.95
LogP (ALOGPS)
2.36
Hydrogen Acceptors
5
Hydrogen Donors
3
Rotatable Bond Count
11
Polar Surface Area
94.83000000000001
Refractivity
89.11649999999997
Polarizability
37.73790117642781
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-1.6263173862360034
pKa (strongest acidic)
4.676745490986673
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 alcohols and derivatives", "Cyclic ketones", "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", "Cyclic ketone", "Cyclopentanol", "Fatty acid", "Hydrocarbon derivative", "Hydroxy fatty acid", "Ketone", "Long-chain fatty acid", "Monocarboxylic acid or derivatives", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Prostaglandin skeleton", "Secondary alcohol", "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 Metabolism

No data on inter-individual variations available

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