9-D1-phytoprostane
precursor
Showing entry for 9-D1-phytoprostane
Identification
- PhytoHub ID
- PHUB000207
- Name
- 9-D1-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
- (10E)-11-(2-ethyl-3-hydroxy-5-oxocyclopentyl)-9-hydroxyundec-10-enoic acid
- InChI Key
- HPKXZPJOBRJOHF-ZHACJKMWSA-N
- InChI Identifier
InChI=1S/C18H30O5/c1-2-14-15(17(21)12-16(14)20)11-10-13(19)8-6-4-3-5-7-9-18(22)23/h10-11,13-16,19-20H,2-9,12H2,1H3,(H,22,23)/b11-10+
- SMILES
CCC1C(O)CC(=O)C1\C=C\C(O)CCCCCCCC(O)=O
- Structure
Structure for 9-D1-phytoprostane
Calculated Properties
- Solubility (ALOGPS)
- 3.53e-01 g/l
- LogS (ALOGPS)
- -2.97
- LogP (ALOGPS)
- 2.36
- Hydrogen Acceptors
- 5
- Hydrogen Donors
- 3
- Rotatable Bond Count
- 11
- Polar Surface Area
- 94.83
- Refractivity
- 89.11649999999999
- Polarizability
- 37.78851679248246
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -1.59739780616558
- pKa (strongest acidic)
- 4.67674551217404
- 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
- Eicosanoids
- Direct Parent Name
- Prostaglandins and related compounds
- Alternative Parent Names
- ["Carboxylic acids", "Cyclic alcohols and derivatives", "Cyclic ketones", "Cyclopentanols", "Hydrocarbon derivatives", "Hydroxy fatty acids", "Long-chain fatty acids", "Monocarboxylic acids and derivatives", "Organic oxides", "Unsaturated fatty acids"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["Alcohol", "Aliphatic homomonocyclic compound", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Cyclic alcohol", "Cyclic ketone", "Cyclopentanol", "Fatty acid", "Hydrocarbon derivative", "Hydroxy fatty acid", "Ketone", "Long-chain fatty acid", "Monocarboxylic acid or derivatives", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Prostaglandin skeleton", "Secondary alcohol", "Unsaturated fatty acid"]
Spectra from Online Resources
No spectra information available
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Almond | Nuts | Publications | Show | |
| Olive oil | Fats and oils | Publications | Show | |
| Red wine | Beverages, Alcoholic | Publications | Show |
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