precursor

Showing entry for 9-B1-phytoprostane

Identification

PhytoHub ID
PHUB000212
Name
9-B1-phytoprostane
Systematic Name
Not Available
Synonyms
  • 9-L1-phytoprostane
CAS Number
Not Available
Average Mass
308.418
Monoisotopic Mass
308.198759382
Chemical Formula
C18H28O4
IUPAC Name
(10E)-11-(2-ethyl-3-oxocyclopent-1-en-1-yl)-9-hydroxyundec-10-enoic acid
InChI Key
KXMANOZDITZERP-ZRDIBKRKSA-N
InChI Identifier
InChI=1S/C18H28O4/c1-2-16-14(11-13-17(16)20)10-12-15(19)8-6-4-3-5-7-9-18(21)22/h10,12,15,19H,2-9,11,13H2,1H3,(H,21,22)/b12-10+
SMILES
CCC1=C(CCC1=O)\C=C\C(O)CCCCCCCC(O)=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
2.93e-02 g/l
LogS (ALOGPS)
-4.02
LogP (ALOGPS)
3.18
Hydrogen Acceptors
4
Hydrogen Donors
2
Rotatable Bond Count
11
Polar Surface Area
74.6
Refractivity
88.28729999999999
Polarizability
36.51464507432344
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-1.5872747085735497
pKa (strongest acidic)
4.676745519899577
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
Fatty acids and conjugates
Direct Parent Name
Long-chain fatty acids
Alternative Parent Names
["Carboxylic acids", "Cyclic ketones", "Hydrocarbon derivatives", "Hydroxy fatty acids", "Monocarboxylic acids and derivatives", "Organic oxides", "Secondary alcohols", "Unsaturated fatty acids"]
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", "Long-chain fatty acid", "Monocarboxylic acid or derivatives", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Secondary alcohol", "Unsaturated fatty acid"]

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, Positivesplash10-014l-1940000000-e76b6a00378d344906b62017-07-27View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0596-0292000000-e286a3d511272df4f5962017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00dl-1590000000-e998ad2198661893d2d02017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fr6-9530000000-064f69dfd508d94012362017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0149000000-8a30a4619afc1c5584732017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4r-1495000000-f9608a4fca13c20c06512017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9530000000-e77ce2dbb30e1c7436782017-06-28View 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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