16-dJ1-phytoprostane
precursor
Showing entry for 16-dJ1-phytoprostane
Identification
- PhytoHub ID
- PHUB000205
- Name
- 16-dJ1-phytoprostane
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 290.403
- Monoisotopic Mass
- 290.188194697
- Chemical Formula
- C18H26O3
- IUPAC Name
- 8-[(5Z)-4-oxo-5-[(2Z)-pent-2-en-1-ylidene]cyclopent-2-en-1-yl]octanoic acid
- InChI Key
- PDNGUFGDDNNXDJ-PMXBIMRSSA-N
- InChI Identifier
InChI=1S/C18H26O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h3,7,11,13-15H,2,4-6,8-10,12H2,1H3,(H,20,21)/b7-3-,16-11-
- SMILES
CC\C=C/C=C1/C(CCCCCCCC(O)=O)C=CC1=O
- Structure
Structure for 16-dJ1-phytoprostane
Calculated Properties
- Solubility (ALOGPS)
- 1.25e-02 g/l
- LogS (ALOGPS)
- -4.36
- LogP (ALOGPS)
- 5.00
- Hydrogen Acceptors
- 3
- Hydrogen Donors
- 1
- Rotatable Bond Count
- 10
- Polar Surface Area
- 54.37
- Refractivity
- 88.13169999999998
- Polarizability
- 34.32236320032092
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -4.944597230224242
- pKa (strongest acidic)
- 4.847787435177212
- 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
- ["Carboxylic acids", "Cyclic ketones", "Hydrocarbon derivatives", "Medium-chain fatty acids", "Monocarboxylic acids and derivatives", "Organic oxides"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["Aliphatic homomonocyclic compound", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Cyclic ketone", "Hydrocarbon derivative", "Ketone", "Medium-chain fatty acid", "Monocarboxylic acid or derivatives", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Prostaglandin skeleton"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (39.02292522,2.40353869);(44.99710422,13.10445333);(71.01275342,2.76689958);(73.02840262,2.049572599);(85.02840262,2.061414074);(87.04405182,2.133936667);(113.059701,2.954046987);(119.0491377,2.612980283);(127.0753502,3.035447583);(145.0647869,2.954458967);(146.0726115,2.922030665);(147.0804361,4.282507735);(159.0804361,2.643551576);(161.0960853,3.077275277);(173.0960853,2.753172888);(175.1117345,3.66546395);(187.1117345,2.722166178);(189.1273837,3.624184221);(201.1273837,2.691547062);(203.1430329,3.583420579);(215.1430329,3.37906704);(216.1508575,2.264060976);(217.1586821,4.21292338);(229.1586821,2.79671776);(230.1665067,2.118833835);(231.1743313,3.449437009);(244.1821559,2.961280659);(245.1899805,2.608723539);(261.1485103,2.507691652);(273.1848946,2.558149499);(275.1641595,3.10104576) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (41.03912516,1.070505989);(55.05477522,1.542658915);(65.03912516,1.120623086);(67.05477522,1.641086335);(69.07042529,1.229932466);(79.05477522,0.7924075862);(129.0915547,0.8090993503);(147.08099,0.8679083241);(155.1072047,0.8152520265);(161.09664,1.564682612);(163.1122901,0.9921878905);(179.1072047,0.8428738984);(181.1228548,1.020612346);(183.1385048,0.965250543);(203.1072047,1.329630336);(205.1228548,0.7951583261);(217.1592403,0.8105512662);(219.1021193,1.82123901);(221.1177694,2.077896032);(223.1334195,0.9311791979);(229.1592403,1.046854045);(231.1748904,3.284710744);(235.1334195,0.8251003236);(237.185455,0.91040747);(243.1748904,0.9157355112);(245.1905404,7.06752092);(247.2061905,0.8655946196);(255.1748904,6.898967313);(263.1647196,0.8846120791);(273.185455,24.1959363);(291.1960197,30.06382514) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (41.03912516,2.912774171);(55.05477522,5.154662336);(65.03912516,4.369739201);(67.05477522,8.864638355);(69.07042529,2.375131552);(77.03912516,3.163133605);(79.05477522,1.765241534);(81.07042529,2.422320422);(83.08607535,2.93411507);(147.08099,3.018578853);(149.09664,2.065972977);(159.08099,1.87194559);(161.09664,3.64373451);(167.1072047,2.005371783);(187.1122901,1.739482548);(189.1279402,3.008294136);(203.1072047,1.799409787);(213.1643257,2.032890626);(215.1435902,2.275852576);(217.1592403,2.491873592);(219.1021193,3.026598477);(221.1177694,2.17717349);(229.1592403,1.862229382);(231.1748904,5.68651854);(233.1541549,1.797275807);(235.1334195,1.927064751);(245.1905404,7.606695141);(247.2061905,1.832398225);(255.1748904,2.915496976);(273.185455,6.807345476);(291.1960197,4.446040511) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (27.0234751,1.739285953);(41.03912516,6.762028041);(43.05477522,3.684729855);(51.0234751,5.446443447);(53.03912516,2.743625889);(55.05477522,5.610730621);(65.03912516,3.149361089);(67.05477522,2.487712614);(69.07042529,3.533090295);(75.0234751,3.36032359);(77.03912516,17.11877602);(79.05477522,4.151979352);(81.07042529,2.215053662);(83.08607535,2.941675515);(87.11737548,2.001425159);(93.07042529,2.555950073);(111.1173755,3.373863582);(119.0860754,2.343164574);(123.1173755,2.245890864);(147.08099,2.018402319);(159.08099,1.473535433);(165.0915547,1.498606411);(171.1748904,1.536710009);(175.1122901,1.423483313);(189.1279402,3.527249066);(203.1435902,1.423483313);(215.1435902,2.377095313);(217.1592403,2.233072759);(229.1956258,1.394598981);(231.1385048,1.891736275);(243.1748904,1.736916607) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (17.00273965,0.2169044575);(43.05477522,0.1964420484);(44.99765427,0.1500614329);(53.00273965,0.1737537138);(59.01330434,1.699859124);(65.03912516,0.6765061045);(67.05477522,2.010825532);(69.07042529,0.8217694593);(71.08607535,0.3561958606);(79.05477522,0.1476982835);(81.07042529,0.1926193491);(119.0496898,0.1430677649);(125.09664,0.1717709619);(141.0915547,0.2755912941);(143.1072047,0.6184570975);(147.08099,0.8462047106);(205.1228548,0.1857465962);(209.1177694,0.1696114578);(219.1021193,0.2936871094);(221.1177694,0.7355930946);(223.1334195,0.5977395161);(229.1592403,0.2530177719);(241.1592403,0.1384867004);(243.1748904,0.7681965509);(245.1905404,11.94328474);(247.169805,0.228411505);(249.1490695,0.1964420484);(261.1490695,0.2518845148);(271.169805,5.929901869);(273.1490695,0.2109395736);(289.1803697,69.39932976) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (41.00273965,0.8139267739);(43.05477522,0.4417698734);(44.99765427,1.052057542);(59.01330434,6.194027364);(65.03912516,0.6927773043);(67.05477522,3.551512192);(69.07042529,1.936247596);(79.05477522,1.183843026);(81.07042529,0.5828098276);(143.1072047,0.7139761343);(147.08099,1.802368096);(177.1279402,1.067680761);(205.1228548,1.495667602);(217.1592403,0.5982453981);(219.1021193,0.9552598363);(221.1177694,1.871594982);(223.1334195,2.958271365);(229.1592403,0.8408821663);(235.169805,0.6448540645);(241.1592403,1.025414876);(243.1748904,2.612496148);(245.1541549,0.8209172945);(245.1905404,19.25443763);(247.169805,0.5664296494);(249.1490695,0.4417698734);(257.1541549,0.4429285846);(259.169805,0.4659233787);(261.1490695,0.7506436729);(271.169805,6.569974257);(273.1490695,1.770191307);(289.1803697,35.88110143) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00273965,6.538744501);(43.01838972,1.526747052);(44.99765427,3.443542994);(59.01330434,39.81671979);(67.05477522,1.432792403);(73.00782503,1.576357299);(75.0234751,1.576357299);(77.03912516,2.505825318);(79.01838972,1.78978465);(79.05477522,2.334770733);(81.07042529,2.255794487);(85.10172542,1.210706717);(109.0653399,1.724945);(139.1122901,1.158149744);(145.0289544,1.241101926);(147.08099,2.44138945);(161.09664,1.103185924);(177.1279402,4.723133177);(203.1072047,1.409810188);(205.1228548,3.960999772);(209.1177694,1.054784636);(217.1228548,1.241177217);(217.1592403,1.418200235);(221.1177694,1.493355037);(223.1334195,1.21119507);(229.1592403,1.727087486);(241.1592403,1.59486627);(243.1748904,1.767333622);(245.1905404,1.526666743);(259.169805,1.368524313);(271.169805,1.825950954) |
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