9-F1-phytoprostane
precursor
Showing entry for 9-F1-phytoprostane
Identification
- PhytoHub ID
- PHUB000209
- Name
- 9-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
- (10E)-11-(2-ethyl-3,5-dihydroxycyclopentyl)-9-hydroxyundec-10-enoic acid
- InChI Key
- GKBLNJXQDMHILB-ZHACJKMWSA-N
- InChI Identifier
InChI=1S/C18H32O5/c1-2-14-15(17(21)12-16(14)20)11-10-13(19)8-6-4-3-5-7-9-18(22)23/h10-11,13-17,19-21H,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-F1-phytoprostane
Calculated Properties
- Solubility (ALOGPS)
- 3.37e-01 g/l
- LogS (ALOGPS)
- -2.99
- LogP (ALOGPS)
- 3.14
- Hydrogen Acceptors
- 5
- Hydrogen Donors
- 4
- Rotatable Bond Count
- 11
- Polar Surface Area
- 97.99000000000001
- Refractivity
- 90.15209999999999
- Polarizability
- 38.75267864556968
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -1.6263151607895845
- pKa (strongest acidic)
- 4.676745490968174
- 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
- ["Carbonyl compounds", "Carboxylic acids", "Cyclic alcohols and derivatives", "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", "Cyclopentanol", "Fatty acid", "Hydrocarbon derivative", "Hydroxy fatty acid", "Long-chain fatty acid", "Monocarboxylic acid or derivatives", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Prostaglandin skeleton", "Secondary alcohol", "Unsaturated fatty acid"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (41.03912516,0.4459460869);(111.08099,0.5936119511);(123.08099,1.038278838);(125.09664,1.031846045);(127.1122901,0.3280813312);(129.0915547,0.6047842871);(137.09664,0.4376257263);(139.0759046,0.9390809456);(141.0915547,2.010875825);(143.1072047,1.556879551);(145.1228548,0.3248875061);(155.1072047,0.5884570007);(167.1072047,0.6670510001);(169.1228548,0.5137358924);(181.1228548,0.4527634302);(185.1177694,0.6452291946);(187.1334195,0.47371331);(193.1228548,0.3809216294);(195.1385048,0.3504503578);(199.1334195,0.3397945271);(211.1334195,0.4669940543);(213.1490695,0.3934217077);(249.185455,0.4936544841);(251.2011051,1.256723462);(265.2167552,3.700042426);(267.2324052,0.6140001233);(269.2116698,0.6702431029);(283.2273199,1.687624577);(293.2116698,35.60754818);(311.2222345,31.34952618);(329.2327992,10.03620727) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (41.03912516,3.34286284);(83.08607535,1.436394553);(97.10172542,1.24292916);(111.08099,1.65901536);(121.0653399,3.050854439);(123.08099,3.754888315);(125.09664,2.522981751);(129.0915547,1.588183676);(137.09664,1.885152824);(139.0759046,1.806755162);(139.1122901,1.233209489);(141.0915547,2.976600867);(143.1072047,3.157417622);(155.1072047,2.373470485);(167.1072047,2.609577765);(181.1228548,2.191422859);(195.1385048,1.260799034);(235.169805,2.782897893);(237.1490695,1.679357011);(237.185455,2.125281633);(239.2011051,1.67048133);(241.2167552,1.640490469);(249.185455,1.585179557);(251.2011051,4.466358538);(265.2167552,8.136523574);(267.2324052,1.677051238);(269.2116698,1.289295938);(283.2273199,2.832529615);(293.2116698,19.09614051);(311.2222345,10.59976135);(329.2327992,2.326135144) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (41.03912516,11.24772897);(43.05477522,5.676016006);(45.07042529,2.717084905);(55.05477522,2.238802832);(69.07042529,2.521559056);(83.08607535,5.788179213);(97.10172542,4.221716423);(111.08099,1.725425423);(123.08099,2.45753772);(125.09664,4.711956835);(127.1122901,1.888067354);(135.08099,2.20305285);(137.09664,2.645232397);(141.0915547,2.503037054);(143.1072047,4.509125886);(167.1072047,2.810159435);(167.1435902,2.897769238);(169.1228548,1.844177516);(181.1228548,2.103226773);(193.1228548,2.234905026);(195.1385048,3.433161771);(201.185455,1.715823154);(209.1541549,1.98401715);(223.169805,1.864545075);(237.185455,2.429202628);(249.185455,4.094601669);(251.2011051,3.750581486);(263.2011051,1.791966673);(265.2167552,4.556688017);(267.2324052,2.002524338);(293.2116698,3.43212713) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (43.01838972,0.2791203683);(59.01330434,1.378022389);(111.08099,0.319653904);(129.0915547,0.4531638621);(137.09664,0.6362357222);(141.0915547,0.2797719051);(143.1072047,1.763178362);(153.0915547,0.2207081766);(155.1072047,1.387055441);(167.1072047,0.201111624);(171.1021193,0.2951794739);(173.1177694,0.2232562293);(181.1228548,0.238226464);(183.1021193,0.3191254691);(185.1177694,0.3866961338);(187.1334195,0.2908157013);(199.1334195,0.3321057548);(253.1803697,0.7126299709);(255.1960197,0.2829948106);(263.2011051,0.4856341354);(265.2167552,5.088402278);(281.1752843,0.2163017353);(281.2116698,0.3945735832);(283.1909343,0.5259955186);(283.2273199,4.889299623);(285.2065844,0.2358881733);(291.1960197,7.270618625);(295.1909343,0.2256949378);(297.2065844,1.164427958);(309.2065844,22.87682605);(327.2171491,46.62728562) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (41.00273965,0.649618673);(43.01838972,1.021654595);(44.99765427,0.7434841625);(59.01330434,4.715279762);(111.08099,1.643766134);(129.0915547,1.66746781);(137.09664,1.53106658);(141.0915547,1.100036461);(143.1072047,3.061498978);(155.1072047,2.27957059);(167.1072047,0.8536588866);(169.1228548,0.7362600988);(171.1021193,0.9715468543);(181.1228548,0.9411813837);(183.1021193,1.738259537);(185.1177694,1.38721215);(187.1334195,1.128969564);(197.1177694,0.5925310789);(199.1334195,0.7105985434);(253.1803697,1.593043984);(255.1960197,0.6256579149);(263.2011051,1.608113314);(265.2167552,11.87971975);(279.1960197,0.6120089962);(281.1752843,0.6683322563);(281.2116698,1.252330771);(283.2273199,5.473976066);(291.1960197,5.983646882);(297.2065844,1.149376936);(309.2065844,23.83447642);(327.2171491,17.84565486) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00273965,4.614940977);(43.01838972,2.428533376);(44.99765427,2.453773447);(57.03403978,4.277200693);(59.01330434,29.32811925);(59.04968984,2.245577974);(69.03403978,1.457164117);(69.07042529,1.488188575);(83.04968984,1.614485723);(85.06533991,2.223160421);(87.08098997,1.661689254);(111.08099,3.15167713);(125.0602545,1.996462315);(127.0759046,2.109764044);(129.0915547,4.915268536);(141.0915547,1.741208944);(153.0915547,1.696391444);(155.1072047,2.858308864);(167.1072047,3.019073749);(169.1228548,1.506221);(181.1228548,1.900335083);(183.1021193,2.10539255);(185.1177694,1.663504776);(197.1177694,1.425327328);(211.1334195,1.810122789);(213.1490695,2.33844688);(237.1490695,1.847706835);(239.1647196,3.877984332);(265.2167552,1.843999315);(281.1752843,2.729121687);(281.2116698,1.670848588) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Algae | Aquatic foods | Publications | Show | |
| Almond | Nuts | Publications | Show | |
| Beer | Beverages, Alcoholic | Publications | Show | |
| linseed oil | Fats and oils | Publications | Show | |
| Macroalgae | Aquatic foods | Publications | Show | |
| Melon | Vegetables, Gourds | Publications | Show | |
| Olive oil | Fats and oils | Publications | Show | |
| Olive, green | Fruit, Drupes | Publications | Show | |
| Rapeseed oil | Fats and oils | Publications | Show | |
| Red wine | Beverages, Alcoholic | 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