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 | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (53.03912516,0.4212747565);(55.05477522,0.407188939);(69.03403978,0.4618549493);(71.04968984,0.5880095825);(73.06533991,0.6050835566);(85.06533991,0.4017084954);(97.06533991,0.7314184053);(99.08098997,0.3691610276);(125.09664,0.3666060427);(129.0915547,0.525153258);(143.1072047,0.7403349814);(167.1072047,0.5087820218);(181.1228548,0.6879697975);(225.1490695,0.5953103877);(237.1490695,1.355937988);(239.1647196,1.04490471);(241.1803697,0.4432345323);(249.185455,0.501882078);(251.1647196,0.6795895741);(251.2011051,1.297908196);(253.1803697,0.4233166174);(255.1596342,1.365539193);(257.1752843,0.8915937055);(265.2167552,3.783219593);(267.2324052,0.6214868935);(269.2116698,0.6847070136);(283.2273199,1.716496707);(293.2116698,35.73912233);(299.185849,0.5557793642);(311.2222345,31.4212185);(329.2327992,10.0642068) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (51.0234751,1.421609779);(53.03912516,1.742007787);(67.05477522,1.757640652);(83.08607535,1.559769881);(85.06533991,1.467795635);(121.0653399,1.737667721);(123.08099,1.641057225);(125.09664,1.752015845);(129.0915547,2.162319974);(143.1072047,2.55390769);(153.0915547,2.790019271);(179.1072047,2.375463428);(181.1228548,3.132975141);(225.1490695,1.412742803);(235.169805,2.796777262);(237.1490695,3.606554382);(237.185455,2.078645345);(239.1647196,2.023764355);(239.2011051,1.676644914);(241.2167552,1.658738814);(249.185455,1.625700247);(251.1647196,3.141445458);(251.2011051,4.939861743);(253.1803697,2.742801851);(255.1596342,1.545201091);(265.2167552,8.638656451);(267.2324052,1.680511808);(283.2273199,2.958259427);(293.2116698,18.63645995);(311.2222345,10.43589233);(329.2327992,2.307091743) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (27.0234751,1.841784758);(41.03912516,6.011198908);(53.03912516,2.209233123);(55.05477522,4.485738292);(67.05477522,3.027007979);(69.07042529,4.001158074);(77.03912516,2.086973265);(81.07042529,3.020932993);(83.08607535,5.603462413);(95.04968984,2.792827012);(97.06533991,2.073058705);(97.10172542,4.868745814);(111.1173755,3.443187373);(153.0915547,2.677668539);(179.1072047,2.345859559);(181.1228548,2.68118299);(195.1385048,2.38851412);(209.1541549,3.307329953);(211.169805,2.479360541);(223.169805,4.247882017);(225.1490695,1.909486937);(237.185455,2.307438554);(239.1647196,3.636321257);(249.185455,4.83321366);(251.1647196,3.40376871);(251.2011051,4.72455185);(253.1803697,1.966109038);(263.2011051,1.793195063);(265.2167552,4.578745823);(267.2324052,1.974049238);(293.2116698,3.280013442) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (43.01838972,0.2821995098);(57.03403978,0.3224866642);(59.01330434,1.383721124);(59.04968984,0.2882907693);(67.05477522,0.159564075);(71.04968984,0.2144309304);(73.06533991,0.3721982834);(83.04968984,0.1642055909);(85.06533991,0.3138983768);(225.1490695,0.3252056646);(243.1596342,0.4053718991);(251.1647196,0.8781357954);(253.1803697,0.8845875337);(255.1960197,0.2861546102);(263.2011051,0.4882352041);(265.2167552,5.148769105);(267.1596342,0.2006085126);(269.1752843,1.061125401);(281.1752843,0.5304207512);(281.2116698,0.3994158109);(283.1909343,0.613765237);(283.2273199,4.964044501);(285.2065844,0.2383818915);(291.1960197,7.307618432);(295.1909343,0.228080897);(297.1701989,0.3278254924);(297.2065844,1.17679044);(299.185849,0.3661949256);(309.2065844,23.14718562);(311.185849,0.1501977386);(327.2171491,47.37088921) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (41.00273965,0.6672846581);(43.01838972,1.042244299);(44.99765427,0.7540269481);(57.03403978,1.316321687);(59.01330434,4.668586899);(59.04968984,0.6132572483);(69.03403978,0.805154605);(71.04968984,1.250269746);(73.06533991,1.660132055);(141.0915547,0.5793690972);(225.1490695,1.561990939);(243.1596342,1.295356212);(251.1647196,2.186252307);(253.1803697,2.5708534);(255.1596342,0.6313637602);(255.1960197,0.6377178685);(257.1752843,0.5983824649);(263.2011051,1.571537707);(265.2167552,11.94313586);(269.1752843,1.421997247);(279.1960197,0.6242642541);(281.1752843,1.914446063);(281.2116698,1.280056743);(283.1909343,1.585729865);(283.2273199,5.652114799);(291.1960197,5.796583266);(297.1701989,1.280591951);(297.2065844,1.173665002);(299.185849,0.6382439595);(309.2065844,23.80218013);(327.2171491,18.47688896) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (39.0234751,1.815675847);(41.00273965,4.945498516);(41.03912516,1.521321934);(43.01838972,2.68096194);(44.99765427,2.402655676);(55.01838972,1.443962907);(57.03403978,10.40401102);(59.01330434,24.83816847);(59.04968984,1.806168533);(71.04968984,2.92823524);(97.06533991,2.714173357);(99.08098997,3.430117165);(125.0602545,1.5449686);(125.09664,2.718578234);(127.0759046,1.865865198);(137.0602545,1.491156111);(139.0759046,1.983277769);(141.0915547,3.074907486);(143.1072047,1.964156854);(167.1072047,1.624219396);(181.1228548,1.57460513);(183.1385048,1.746910321);(197.1541549,2.064890036);(199.169805,1.829621211);(225.1490695,3.444532887);(251.1647196,2.311961994);(253.1803697,1.912439872);(265.2167552,1.78993688);(281.1752843,3.077091708);(281.2116698,1.6382738);(283.1909343,1.411655909) |
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