16-F1-phytoprostane
precursor
Showing entry for 16-F1-phytoprostane
Identification
- PhytoHub ID
- PHUB000201
- Name
- 16-F1-phytoprostane
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 328.449
- Monoisotopic Mass
- 328.22497413
- Chemical Formula
- C18H32O5
- IUPAC Name
- 8-{3,5-dihydroxy-2-[(1E)-3-hydroxypent-1-en-1-yl]cyclopentyl}octanoic acid
- InChI Key
- RQXBHXSBLSHCPO-ZHACJKMWSA-N
- InChI Identifier
InChI=1S/C18H32O5/c1-2-13(19)10-11-15-14(16(20)12-17(15)21)8-6-4-3-5-7-9-18(22)23/h10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/b11-10+
- SMILES
CCC(O)\C=C\C1C(O)CC(O)C1CCCCCCCC(O)=O
- Structure
Structure for 16-F1-phytoprostane
Calculated Properties
- Solubility (ALOGPS)
- 3.46e-01 g/l
- LogS (ALOGPS)
- -2.98
- LogP (ALOGPS)
- 3.12
- Hydrogen Acceptors
- 5
- Hydrogen Donors
- 4
- Rotatable Bond Count
- 11
- Polar Surface Area
- 97.99000000000001
- Refractivity
- 90.15209999999999
- Polarizability
- 38.428899853057736
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -1.741888504869572
- pKa (strongest acidic)
- 4.721786848355061
- 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
- ["Carbonyl compounds", "Carboxylic acids", "Cyclic alcohols and derivatives", "Cyclopentanols", "Hydrocarbon derivatives", "Hydroxy fatty acids", "Medium-chain fatty acids", "Medium-chain hydroxy acids and derivatives", "Monocarboxylic acids and derivatives", "Organic oxides"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["Alcohol", "Aliphatic homomonocyclic compound", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Cyclic alcohol", "Cyclopentanol", "Hydrocarbon derivative", "Hydroxy fatty acid", "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 Phytohub
| Spectrum Type | Instrument Type | Technology | Ion Mode | Collision Energy | View | |
|---|---|---|---|---|---|---|
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Positive | 10V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Positive | 20V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Positive | 40V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Negative | 10V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Negative | 20V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Negative | 40V | View Spectrum |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Beer | Beverages, Alcoholic | Publications | Show | |
| linseed oil | Fats and oils | Publications | Show | |
| Olive oil | Fats and oils | Publications | Show | |
| Rapeseed oil | Fats and oils | Publications | Show | |
| soybean oil | Fats and oils | 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