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

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a6u-7292000000-26ff4ae6da803dd5510d2017-07-27View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a6r-1069000000-c4948dc274def2c3f0162017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0k96-6293000000-9557552f99271e3afe432017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000t-9100000000-f2bc2328a564a36d574a2017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0029000000-768c7cfdda3586e49c6f2017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-056r-3089000000-63d6a1e9a7c2737b19ca2017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9040000000-8e9905b81253eead17f02017-06-28View 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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