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

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4l-0279000000-9573f137d87dd582821d2017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052f-1792000000-c9b489540794208763882017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9430000000-f35c3d5f6e67430644c02017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0029000000-00433c1072e411bf48cf2017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a6r-2398000000-f2a8e994131bfe1abafd2017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9130000000-2c4c67170b32da02d5f02017-06-28View Spectrum

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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