precursor

Showing entry for 16-H1-phytoprostane

Identification

PhytoHub ID
PHUB000198
Name
16-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
8-{6-[(1E)-3-hydroxypent-1-en-1-yl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl}octanoic acid
InChI Key
TZQUATAURWLGJI-ZHACJKMWSA-N
InChI Identifier
InChI=1S/C18H30O5/c1-2-13(19)10-11-15-14(16-12-17(15)23-22-16)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
CCC(O)\C=C\C1C2CC(OO2)C1CCCCCCCC(O)=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
7.39e-02 g/l
LogS (ALOGPS)
-3.65
LogP (ALOGPS)
3.41
Hydrogen Acceptors
5
Hydrogen Donors
2
Rotatable Bond Count
11
Polar Surface Area
75.99000000000001
Refractivity
87.72329999999998
Polarizability
37.246453966524925
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-1.741533217492416
pKa (strongest acidic)
4.721786848546526
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
Eicosanoids
Direct Parent Name
Prostaglandins and related compounds
Alternative Parent Names
["1,2-dioxanes", "1,2-dioxolanes", "Carbonyl compounds", "Carboxylic acids", "Dialkyl peroxides", "Heterocyclic fatty acids", "Hydrocarbon derivatives", "Hydroxy fatty acids", "Medium-chain fatty acids", "Medium-chain hydroxy acids and derivatives", "Monocarboxylic acids and derivatives", "Oxacyclic compounds", "Secondary alcohols"]
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", "Medium-chain fatty acid", "Medium-chain hydroxy acid", "Monocarboxylic acid or derivatives", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Ortho-dioxane", "Ortho-dioxolane", "Oxacycle", "Prostaglandin skeleton", "Secondary alcohol"]

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 in Metabolism

No data on inter-individual variations available

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