precursor

Showing entry for 9-H1-phytoprostane

Identification

PhytoHub ID
PHUB000206
Name
9-H1-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-{6-ethyl-2,3-dioxabicyclo[2.2.1]heptan-5-yl}-9-hydroxyundec-10-enoic acid
InChI Key
UDHHBMXSVGWEAZ-ZHACJKMWSA-N
InChI Identifier
InChI=1S/C18H30O5/c1-2-14-15(17-12-16(14)22-23-17)11-10-13(19)8-6-4-3-5-7-9-18(20)21/h10-11,13-17,19H,2-9,12H2,1H3,(H,20,21)/b11-10+
SMILES
CCC1C2CC(OO2)C1\C=C\C(O)CCCCCCCC(O)=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
8.20e-02 g/l
LogS (ALOGPS)
-3.60
LogP (ALOGPS)
3.40
Hydrogen Acceptors
5
Hydrogen Donors
2
Rotatable Bond Count
11
Polar Surface Area
75.99
Refractivity
87.7233
Polarizability
37.562246345130646
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-1.6260429158877128
pKa (strongest acidic)
4.676745491166058
Number of Rings
2
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
["1,2-dioxanes", "1,2-dioxolanes", "Carbonyl compounds", "Carboxylic acids", "Dialkyl peroxides", "Heterocyclic fatty acids", "Hydrocarbon derivatives", "Hydroxy fatty acids", "Monocarboxylic acids and derivatives", "Oxacyclic compounds", "Secondary alcohols", "Unsaturated fatty acids"]
External Descriptor Annotations
Not Available
Substituent Names
["Alcohol", "Aliphatic heteropolycyclic compound", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Dialkyl peroxide", "Heterocyclic fatty acid", "Hydrocarbon derivative", "Hydroxy fatty acid", "Long-chain fatty acid", "Monocarboxylic acid or derivatives", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Ortho-dioxane", "Ortho-dioxolane", "Oxacycle", "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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