9-dJ1-phytoprostane
precursor
Showing entry for 9-dJ1-phytoprostane
Identification
- PhytoHub ID
- PHUB000213
- Name
- 9-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
- (9Z)-11-[(1Z)-2-ethyl-5-oxocyclopent-3-en-1-ylidene]undec-9-enoic acid
- InChI Key
- WRLHJNCNGIFTDZ-PUNCNYEPSA-N
- InChI Identifier
InChI=1S/C18H26O3/c1-2-15-13-14-17(19)16(15)11-9-7-5-3-4-6-8-10-12-18(20)21/h7,9,11,13-15H,2-6,8,10,12H2,1H3,(H,20,21)/b9-7-,16-11-
- SMILES
CCC1C=CC(=O)\C1=C/C=C\CCCCCCCC(O)=O
- Structure
Structure for 9-dJ1-phytoprostane
Calculated Properties
- Solubility (ALOGPS)
- 9.71e-03 g/l
- LogS (ALOGPS)
- -4.48
- LogP (ALOGPS)
- 5.03
- Hydrogen Acceptors
- 3
- Hydrogen Donors
- 1
- Rotatable Bond Count
- 10
- Polar Surface Area
- 54.37
- Refractivity
- 88.1317
- Polarizability
- 34.75637636508111
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -4.941360652672635
- pKa (strongest acidic)
- 4.988167283954664
- 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", "Monocarboxylic acids and derivatives", "Organic oxides", "Unsaturated fatty acids"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["Aliphatic homomonocyclic compound", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Cyclic ketone", "Hydrocarbon derivative", "Ketone", "Long-chain fatty acid", "Monocarboxylic acid or derivatives", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "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 | (27.02292522,3.524941226);(29.03857442,4.503521635);(41.03857442,2.408985839);(44.99710422,13.52581875);(71.01275342,2.709014937);(73.02840262,2.009660743);(113.059701,1.976432236);(127.0753502,3.240665207);(133.0647869,2.570546059);(135.0804361,2.605105577);(145.0647869,2.244355624);(147.0804361,2.351969112);(159.0804361,2.504268801);(160.0882607,1.888201172);(161.0960853,3.097554022);(173.0960853,2.695575413);(175.1117345,3.588780982);(187.1117345,2.665217376);(189.1273837,3.548364842);(201.1273837,2.635238824);(203.1430329,3.508453992);(215.1430329,4.63568219);(216.1508575,2.216695917);(217.1586821,4.124787343);(229.1586821,2.738209309);(230.1665067,2.074506986);(231.1743313,3.377273411);(244.1821559,2.899329487);(245.1899805,2.554148002);(261.1485103,3.072062992);(273.1848946,2.504631991) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (41.03912516,1.463958789);(45.07042529,0.6815489128);(53.03912516,0.803971195);(65.03912516,1.094823517);(67.05477522,1.70432092);(69.07042529,1.558885702);(73.10172542,0.9375119683);(105.0340398,2.254831097);(107.0496898,3.252553155);(109.0653399,1.561746364);(111.08099,1.019414033);(121.0653399,1.323645459);(133.0653399,0.8659297209);(135.08099,0.7777582009);(169.1228548,0.7947523938);(175.1122901,0.7721350377);(179.1072047,0.8493719468);(181.1228548,0.9213694615);(183.1385048,0.8418161212);(217.1592403,0.7851973937);(229.1592403,1.015071842);(231.1748904,3.163348331);(237.185455,0.8487862239);(243.1748904,0.8812800683);(245.1905404,6.831581965);(247.2061905,0.8382981651);(255.1748904,6.795642163);(263.1647196,0.9913544983);(273.185455,23.9330398);(275.1647196,0.6976980764);(291.1960197,29.73835748) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (41.03912516,2.303096186);(51.0234751,3.511206929);(53.03912516,5.466478405);(55.05477522,2.094888929);(65.03912516,2.086455222);(69.07042529,2.289443578);(105.0340398,5.086553117);(107.0496898,4.591280656);(109.0653399,2.581251549);(121.0653399,3.465857965);(131.0496898,2.357522681);(135.08099,2.100074919);(137.1330255,2.814459257);(147.08099,1.898876797);(161.09664,2.708909885);(163.1122901,2.284235202);(175.1122901,2.110547891);(179.1072047,2.667001391);(181.1228548,3.553420067);(189.1279402,2.019741683);(213.1643257,1.969343853);(215.1435902,2.761457663);(217.1592403,2.591806146);(229.1592403,2.013388844);(231.1748904,5.421310725);(233.1541549,1.937817399);(245.1905404,8.181844122);(247.2061905,1.894524516);(255.1748904,3.134420469);(273.185455,7.312185541);(291.1960197,4.790598411) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (27.0234751,2.070068914);(41.03912516,9.636841425);(43.05477522,2.437469394);(45.07042529,2.294022218);(51.0234751,8.111592817);(53.03912516,3.911555276);(55.05477522,3.061775358);(65.03912516,9.23630988);(67.05477522,1.869083703);(69.07042529,2.942311914);(73.10172542,1.656091097);(83.08607535,1.677014483);(97.10172542,2.014848336);(123.1173755,2.965596187);(131.0860754,3.237409584);(133.1017254,2.5909866);(135.1173755,1.618519694);(137.1330255,5.641819313);(147.08099,2.318740134);(149.1330255,5.104318024);(161.09664,3.060761098);(171.08099,1.960168871);(175.1122901,2.224856025);(189.1279402,2.287453812);(191.1072047,1.605231414);(191.1799757,1.668035197);(203.1435902,1.597127819);(215.1435902,2.713183756);(217.1592403,2.506514405);(229.1592403,4.07649867);(243.1748904,1.903794583) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (17.00273965,0.2181557242);(44.99765427,0.1509260602);(53.00273965,0.174755232);(59.01330434,1.724176814);(67.05477522,0.1365217313);(95.04968984,0.1725977511);(105.0340398,0.3131597485);(107.0496898,0.8180873826);(109.0653399,0.7821487672);(111.08099,0.1492279606);(135.08099,0.1975752726);(157.1228548,0.1577006909);(165.1279402,0.1797744018);(179.1072047,0.6758942319);(181.1228548,1.813291289);(183.1385048,0.6240143029);(185.1541549,0.358250664);(193.1228548,0.1331890841);(195.1385048,0.143655308);(217.1592403,0.1715303515);(229.1592403,0.2523552024);(233.1177694,0.1438930865);(235.169805,0.1308075951);(241.1592403,0.1392943893);(243.1748904,0.77085056);(245.1905404,12.15591281);(247.169805,0.2297291529);(261.1490695,0.8964802913);(271.169805,5.998371148);(273.1490695,0.1690996233);(289.1803697,70.01857337) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (41.00273965,0.812239197);(44.99765427,1.056543563);(59.01330434,6.338321371);(67.05477522,0.5033754299);(91.05477522,0.6276457005);(105.0340398,1.132323091);(107.0496898,2.502131507);(109.0653399,4.719151611);(121.0653399,0.4020157147);(135.08099,0.4436808864);(137.1330255,0.4829555482);(165.1279402,0.5770539596);(179.1072047,0.6677952512);(181.1228548,2.620852489);(183.1385048,1.175066585);(193.1228548,0.8736216501);(215.1435902,0.761510456);(217.1592403,1.317329577);(229.1592403,0.9029338391);(235.169805,0.7156571857);(241.1592403,1.029900893);(243.1748904,2.581335751);(245.1541549,0.9378181396);(245.1905404,19.08814422);(247.169805,0.568879917);(257.1541549,0.4448592066);(259.169805,0.4561297001);(261.1490695,1.905275614);(271.169805,6.604088602);(273.1490695,1.661322382);(289.1803697,36.09004096) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (39.0234751,2.497302155);(41.00273965,6.450178411);(41.03912516,3.901729277);(43.01838972,1.736566859);(43.05477522,3.101382108);(44.99765427,3.210726073);(51.0234751,1.359736436);(59.01330434,33.05822829);(65.03912516,1.384802014);(67.05477522,3.350286639);(69.07042529,1.91767064);(77.03912516,1.446051482);(79.01838972,1.504266215);(81.03403978,1.281829143);(95.04968984,1.194237889);(105.0340398,2.161701157);(107.0496898,4.463204296);(109.0653399,4.829619219);(121.0653399,1.817412132);(177.1279402,1.251853718);(215.1435902,1.66000778);(217.1592403,2.008189383);(221.1177694,1.467733795);(229.1592403,2.061944352);(241.1592403,1.683400354);(243.1748904,1.631168989);(245.1905404,1.732480703);(259.1334195,1.272166232);(259.169805,1.286279401);(261.1490695,1.237037962);(271.169805,2.0408069) |
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