precursor

Showing entry for 16-A1-phytoprostane

Identification

PhytoHub ID
PHUB000203
Name
16-A1-phytoprostane
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
308.418
Monoisotopic Mass
308.198759382
Chemical Formula
C18H28O4
IUPAC Name
8-{2-[(1E)-3-hydroxypent-1-en-1-yl]-5-oxocyclopent-3-en-1-yl}octanoic acid
InChI Key
OXXJZDJLYSMGIQ-ZRDIBKRKSA-N
InChI Identifier
InChI=1S/C18H28O4/c1-2-15(19)12-10-14-11-13-17(20)16(14)8-6-4-3-5-7-9-18(21)22/h10-16,19H,2-9H2,1H3,(H,21,22)/b12-10+
SMILES
CCC(O)\C=C\C1C=CC(=O)C1CCCCCCCC(O)=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
5.39e-02 g/l
LogS (ALOGPS)
-3.76
LogP (ALOGPS)
3.47
Hydrogen Acceptors
4
Hydrogen Donors
2
Rotatable Bond Count
11
Polar Surface Area
74.6
Refractivity
88.77129999999998
Polarizability
36.14223468363706
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-1.710293909086898
pKa (strongest acidic)
4.784583704739449
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 ketones", "Hydrocarbon derivatives", "Hydroxy fatty acids", "Medium-chain fatty acids", "Medium-chain hydroxy acids and derivatives", "Monocarboxylic acids and derivatives", "Organic oxides", "Secondary alcohols"]
External Descriptor Annotations
Not Available
Substituent Names
["Alcohol", "Aliphatic homomonocyclic compound", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Cyclic ketone", "Hydrocarbon derivative", "Hydroxy fatty acid", "Ketone", "Medium-chain fatty acid", "Medium-chain hydroxy acid", "Monocarboxylic acid or derivatives", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Prostaglandin skeleton", "Secondary alcohol"]

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0596-0092000000-bcb0cbb6a357ec1c95c12017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-007p-1190000000-49144ea274fd0be3e7012017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ue9-9520000000-33399742a0a369b69e7d2017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0049000000-a230a7410d22c2ace7d72017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-2094000000-48d0f9c839e65d69d4bd2017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9210000000-64f9b7ca15f17fe6555d2017-06-28View 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

Back