9-A1-phytoprostane
precursor
Showing entry for 9-A1-phytoprostane
Identification
- PhytoHub ID
- PHUB000211
- Name
- 9-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
- (10E)-11-(5-ethyl-4-oxocyclopent-2-en-1-yl)-9-hydroxyundec-10-enoic acid
- InChI Key
- MYTDGCAXWORFIK-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/h10-16,19H,2-9H2,1H3,(H,21,22)/b12-10+
- SMILES
CCC1C(\C=C\C(O)CCCCCCCC(O)=O)C=CC1=O
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 5.42e-02 g/l
- LogS (ALOGPS)
- -3.76
- LogP (ALOGPS)
- 3.46
- Hydrogen Acceptors
- 4
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 11
- Polar Surface Area
- 74.6
- Refractivity
- 88.77129999999998
- Polarizability
- 36.27243685932647
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -1.5972322507877652
- pKa (strongest acidic)
- 4.6767455123098305
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
No external links
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
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