9-J1-phytoprostane
precursor
Showing entry for 9-J1-phytoprostane
Identification
- PhytoHub ID
- PHUB000210
- Name
- 9-J1-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-(2-ethyl-5-oxocyclopent-3-en-1-yl)-9-hydroxyundec-10-enoic acid
- InChI Key
- GSIHBOIIJFLKIL-VAWYXSNFSA-N
- InChI Identifier
InChI=1S/C18H28O4/c1-2-14-10-13-17(20)16(14)12-11-15(19)8-6-4-3-5-7-9-18(21)22/h10-16,19H,2-9H2,1H3,(H,21,22)/b12-11+
- SMILES
CCC1C=CC(=O)C1\C=C\C(O)CCCCCCCC(O)=O
- Structure
Structure for 9-J1-phytoprostane
Calculated Properties
- Solubility (ALOGPS)
- 5.51e-02 g/l
- LogS (ALOGPS)
- -3.75
- LogP (ALOGPS)
- 3.46
- Hydrogen Acceptors
- 4
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 11
- Polar Surface Area
- 74.6
- Refractivity
- 88.77129999999998
- Polarizability
- 35.99186425061444
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -1.597248762182736
- pKa (strongest acidic)
- 4.676745512292499
- 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 Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (27.02292522,2.913004952);(29.03857442,3.770975207);(41.03857442,2.291175347);(44.99710422,10.11848224);(71.01275342,1.820847219);(99.04405182,1.965129588);(107.0491377,1.895991784);(113.059701,1.944005586);(121.0647869,2.104882456);(127.0753502,3.127395753);(128.0831748,2.430259749);(129.0909994,1.88543864);(133.0647869,3.866846188);(135.0804361,7.014944095);(137.0960853,3.929070594);(163.0753502,2.568440803);(164.0831748,4.147605023);(165.0909994,3.800171062);(166.098824,1.983342467);(191.1066486,1.807389912);(193.1222978,2.406287755);(207.137947,2.379238166);(221.1535962,2.352525808);(233.1535962,2.218411283);(235.1692454,2.765852717);(247.1692454,1.836126893);(249.1848946,2.264657342);(262.1927192,1.944206743);(279.1590736,4.599811096);(290.1876333,5.369945503);(291.1954579,6.47753803) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (51.0234751,0.4654770989);(53.03912516,0.4577186506);(69.07042529,0.4460523407);(103.0547752,0.5059832941);(109.0653399,0.8307723945);(111.08099,0.8108541267);(119.0496898,1.657528332);(121.0653399,4.10444208);(123.08099,2.608383501);(125.09664,1.202776152);(135.08099,0.8876823098);(143.1072047,0.5467536542);(165.0915547,0.545483002);(167.1072047,0.7935117573);(169.1228548,0.8626568622);(181.1228548,0.6531956455);(183.1021193,0.4281024175);(185.1177694,0.6874888536);(187.1334195,0.7000306251);(193.1228548,0.5254431837);(231.1748904,1.148202957);(245.1905404,3.17782494);(247.169805,0.5978533999);(247.2061905,0.6238565343);(249.185455,1.703932206);(263.2011051,3.627992827);(273.185455,17.21165417);(281.1752843,0.5308316273);(291.1960197,32.09072521);(293.1752843,0.6898627087);(309.2065844,18.87692714) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (41.03912516,2.494305412);(53.03912516,4.937350297);(57.07042529,1.471846942);(65.03912516,6.715284538);(67.05477522,3.298080817);(69.07042529,2.534998675);(83.08607535,1.869284102);(97.10172542,1.672369859);(109.0653399,1.492030253);(111.08099,2.201234518);(119.0496898,5.080767726);(121.0653399,5.275442322);(123.08099,2.956649863);(125.09664,1.886727358);(135.08099,2.592508861);(143.1072047,1.72592116);(165.0915547,2.575531343);(167.1072047,2.383858825);(181.1228548,2.455006838);(191.1072047,3.361279711);(193.1228548,2.390421786);(195.1385048,1.518557207);(197.1541549,1.609501359);(231.1748904,3.566844774);(245.1905404,5.090542092);(247.2061905,1.683508495);(249.185455,2.774687654);(263.2011051,4.129581476);(273.185455,7.429003831);(291.1960197,7.884613244);(309.2065844,2.94225866) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (27.0234751,1.537421719);(41.03912516,8.352634831);(51.0234751,13.54126195);(53.03912516,5.596484498);(55.05477522,4.471639835);(65.03912516,2.884093151);(67.05477522,1.830103201);(69.07042529,2.578579243);(83.08607535,4.22420944);(97.10172542,4.010987882);(121.0653399,2.380162508);(129.0915547,2.173295516);(139.0759046,2.223521697);(143.1072047,4.471283983);(149.09664,2.725229696);(151.1122901,1.845599044);(153.1279402,3.142096633);(155.1435902,1.786677014);(167.1072047,1.844612881);(167.1435902,3.899700064);(169.1228548,1.592636553);(189.0915547,2.733976972);(191.1072047,1.653250256);(193.1228548,1.650504169);(195.1385048,2.571205173);(197.1541549,2.413269176);(201.185455,2.327855591);(229.1592403,3.32256979);(233.1541549,1.986336747);(247.169805,1.742338388);(247.2061905,2.486462398) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (17.00273965,0.1678833176);(44.99765427,0.1407999334);(59.01330434,1.602980488);(99.11737548,0.215549433);(109.0653399,0.8868052478);(125.09664,0.1321751768);(133.0653399,0.2377868968);(135.08099,2.354441241);(141.0915547,0.2362869123);(143.1072047,1.949902306);(163.0759046,0.3642009496);(165.0915547,0.3317805701);(171.1021193,0.3316560721);(173.1177694,0.295832537);(181.1228548,0.3060584464);(185.1177694,0.2244692099);(187.1334195,0.3476524512);(197.1177694,0.1939240293);(199.1334195,0.3534568518);(243.1748904,0.2940436712);(245.1905404,3.894355516);(247.169805,0.1686872416);(253.1803697,0.1436176041);(259.169805,0.1273096164);(261.185455,0.5848877435);(263.2011051,7.526714564);(265.1803697,0.2061370791);(271.169805,0.2161814199);(279.1596342,0.1566114034);(289.1803697,15.75556628);(307.1909343,60.25224579) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (41.00273965,0.6981456091);(44.99765427,0.929166326);(59.01330434,5.571729351);(99.11737548,0.8344353352);(109.0653399,3.957500032);(121.0653399,1.096297219);(123.08099,0.7679000609);(133.0653399,0.5803536944);(135.08099,4.566397208);(143.1072047,2.866178006);(163.0759046,1.420221603);(165.0915547,0.841710522);(169.1228548,0.839279304);(171.1021193,1.065284135);(177.0915547,0.6231236116);(179.1072047,0.6765238083);(181.1228548,0.8362588921);(183.1021193,1.005301949);(185.1177694,1.180303944);(187.1334195,1.463383469);(243.1748904,0.8092378393);(245.1905404,8.996405535);(253.1803697,0.6854022249);(259.169805,0.9977238623);(261.185455,1.93196421);(263.1647196,0.8608051282);(263.2011051,9.850960162);(271.169805,0.8939116175);(289.1803697,15.61106006);(291.1596342,0.9854379643);(307.1909343,26.55759732) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00273965,7.625644678);(43.01838972,1.874656417);(44.99765427,3.132905902);(53.00273965,1.396508282);(59.01330434,29.54147243);(65.03912516,1.236732123);(67.05477522,2.233068793);(77.03912516,1.449983772);(93.03403978,1.294291324);(105.0340398,2.991074729);(107.0496898,3.145544641);(109.0653399,12.08686255);(119.0496898,1.725334032);(121.0653399,2.523517863);(127.1122901,1.860137872);(135.08099,2.349140979);(141.1279402,1.19025329);(147.08099,1.376676748);(155.1072047,1.497520942);(163.0759046,2.217481663);(165.0915547,1.514308936);(167.1072047,1.742195723);(169.1228548,1.957102582);(181.1228548,1.254964231);(247.169805,1.166630177);(259.169805,1.772263385);(261.185455,1.622772176);(263.2011051,1.438991197);(277.1803697,1.527140278);(289.1803697,2.054284253);(291.1596342,1.20053803) |
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 in Metabolism
No data on inter-individual variations available