9-D1-phytoprostane
precursor
Showing entry for 9-D1-phytoprostane
Identification
- PhytoHub ID
- PHUB000207
- Name
- 9-D1-phytoprostane
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 326.433
- Monoisotopic Mass
- 326.209324066
- Chemical Formula
- C18H30O5
- IUPAC Name
- (10E)-11-(2-ethyl-3-hydroxy-5-oxocyclopentyl)-9-hydroxyundec-10-enoic acid
- InChI Key
- HPKXZPJOBRJOHF-ZHACJKMWSA-N
- InChI Identifier
InChI=1S/C18H30O5/c1-2-14-15(17(21)12-16(14)20)11-10-13(19)8-6-4-3-5-7-9-18(22)23/h10-11,13-16,19-20H,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-D1-phytoprostane
Calculated Properties
- Solubility (ALOGPS)
- 3.53e-01 g/l
- LogS (ALOGPS)
- -2.97
- LogP (ALOGPS)
- 2.36
- Hydrogen Acceptors
- 5
- Hydrogen Donors
- 3
- Rotatable Bond Count
- 11
- Polar Surface Area
- 94.83
- Refractivity
- 89.11649999999999
- Polarizability
- 37.78851679248246
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -1.59739780616558
- pKa (strongest acidic)
- 4.67674551217404
- 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
- ["Carboxylic acids", "Cyclic alcohols and derivatives", "Cyclic ketones", "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", "Cyclic ketone", "Cyclopentanol", "Fatty acid", "Hydrocarbon derivative", "Hydroxy fatty acid", "Ketone", "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 GC-MS | GC-MS | Positive | Not Available | View Spectrum | (27.02292522,2.345157254);(29.03857442,3.277345164);(41.03857442,2.263476849);(42.01001472,1.764617268);(44.02566392,2.01334646);(44.99710422,6.348690198);(69.03348852,4.552653722);(71.01275342,2.284584377);(71.04913772,3.796702924);(86.07261152,1.870300955);(109.0647869,2.272098349);(111.0804361,4.317007608);(113.059701,2.067384874);(127.0753502,2.615227972);(128.0831748,1.944060783);(139.0753502,4.471617339);(141.0909994,6.652060167);(153.0909994,3.98944657);(154.098824,2.088863852);(155.1066486,2.783986475);(182.0937381,2.771032099);(183.1015627,2.054073444);(209.1172119,1.90659533);(211.1328611,4.446742246);(251.1641595,2.147852092);(253.1798087,4.182267228);(281.1747228,1.786661689);(282.1825474,2.319121207);(283.190372,3.677482985);(308.1981966,5.338734717);(309.2060212,5.650807803) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (41.03912516,0.5481419705);(109.0653399,0.4039635922);(121.0653399,0.9982934406);(123.08099,0.6430059599);(125.09664,0.5509977798);(127.0759046,0.5000061778);(129.0915547,0.6027143887);(137.0602545,1.163376554);(139.0759046,2.699267893);(141.0915547,1.635297982);(143.1072047,0.8159431399);(153.0915547,0.4886222933);(167.1072047,0.5701725427);(169.1228548,0.6135014171);(181.1228548,0.3993325054);(183.1021193,0.5559838457);(185.1177694,0.5672218459);(187.1334195,0.522694544);(193.1228548,0.6377204018);(199.1334195,0.4252092958);(211.1334195,0.7330883289);(213.1490695,0.6861855403);(247.169805,0.4875454074);(249.185455,1.265144911);(263.2011051,3.652942668);(265.2167552,0.5925662342);(267.1960197,0.9478631538);(281.2116698,2.295073506);(291.1960197,28.39484159);(309.2065844,32.60354006);(327.2171491,12.99974103) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (41.03912516,4.1910208);(65.03912516,1.934388074);(67.05477522,1.613623087);(111.08099,1.562958905);(119.0496898,2.817062902);(121.0653399,3.710985705);(123.08099,1.582281641);(129.0915547,1.822848631);(135.08099,1.988672934);(137.0602545,2.522697331);(139.0759046,3.804631329);(141.0915547,2.637453264);(143.1072047,2.020484887);(153.0915547,1.899877621);(155.1072047,1.572049581);(165.0915547,2.80613171);(167.1072047,1.935899814);(181.1228548,2.028993487);(191.1072047,2.293503811);(193.1228548,2.438911254);(221.1177694,1.720863008);(233.1541549,2.585084733);(235.169805,2.150145608);(249.185455,4.455964249);(263.2011051,7.361271039);(265.2167552,1.603717826);(267.1960197,1.84684444);(281.2116698,3.430261975);(291.1960197,14.89135758);(309.2065844,10.08158427);(327.2171491,2.688428511) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (41.03912516,11.61400437);(43.05477522,4.311783518);(45.07042529,2.631021795);(55.05477522,2.16488827);(65.03912516,2.091281489);(69.07042529,2.938060268);(83.08607535,3.154332942);(97.10172542,3.820703712);(121.0653399,3.811098178);(123.08099,3.253199454);(129.0915547,3.061115197);(135.08099,2.015928068);(139.0759046,3.966905268);(143.1072047,4.979436847);(149.09664,4.093556032);(151.1122901,2.498323733);(153.1279402,3.218664857);(155.1435902,3.312560284);(165.0915547,2.276637563);(167.1435902,4.121704335);(179.1072047,1.956735261);(191.1072047,2.981054869);(193.1228548,2.149855013);(195.1385048,2.651234946);(197.1541549,2.730578218);(201.185455,2.810040832);(233.1541549,2.311156878);(235.169805,1.916513704);(247.169805,1.782832799);(263.2011051,2.174770744);(291.1960197,3.200020555) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (41.00273965,0.2956656188);(59.01330434,1.487299166);(109.0653399,0.2642112514);(127.0759046,0.5568587667);(135.08099,0.6743856054);(141.0915547,0.3123553345);(143.1072047,1.778104774);(151.0759046,0.2149625085);(153.0915547,1.436374202);(171.1021193,0.3136561923);(173.1177694,0.2442973197);(181.0864693,0.2814573595);(181.1228548,0.2106618903);(183.1021193,0.3287791357);(185.1177694,0.2091369951);(187.1334195,0.3171497228);(197.1177694,0.2320442973);(199.1334195,0.3132518787);(253.1803697,0.8738912367);(255.1960197,0.2510039422);(261.185455,0.4245418637);(263.2011051,4.810617829);(279.1960197,0.468723212);(281.1752843,0.413869796);(281.2116698,5.817047212);(283.1909343,0.2515645631);(289.1803697,3.358029443);(295.1909343,0.3440014506);(307.1909343,21.18089597);(309.1701989,0.2499807638);(325.201499,52.0851807) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (15.0234751,0.6123237117);(41.00273965,2.014593538);(44.99765427,0.7940671201);(59.01330434,5.199254962);(109.0653399,1.41649027);(127.0759046,2.195572375);(135.08099,1.695808686);(139.0759046,0.9194038404);(141.0915547,1.158769116);(143.1072047,2.592967161);(153.0915547,2.325504519);(169.1228548,0.8167288413);(171.1021193,1.029577944);(181.0864693,1.100955057);(183.1021193,1.426486852);(185.1177694,1.086825333);(187.1334195,1.283191999);(253.1439842,0.625921622);(253.1803697,1.851475689);(261.185455,1.312334815);(263.2011051,11.20545422);(265.1803697,0.6254612299);(277.1803697,0.6885247944);(279.1596342,0.6040475802);(279.1960197,1.534459225);(281.2116698,6.906086635);(283.1909343,0.9882016725);(289.1803697,3.07387496);(295.1909343,0.9584974609);(307.1909343,21.08736212);(325.201499,20.86977665) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00273965,8.570605144);(44.99765427,2.258304323);(57.03403978,2.053305716);(59.01330434,36.18840207);(83.04968984,1.802507035);(85.06533991,1.580435744);(123.0446045,1.548892963);(125.0602545,1.766524491);(127.0759046,4.819719232);(139.0759046,2.13094759);(141.0915547,1.339163145);(153.0915547,2.217373186);(155.1072047,1.35538972);(165.0915547,1.69945537);(169.1228548,1.406516945);(171.1021193,1.618753234);(181.0864693,1.564508435);(195.1021193,1.530176868);(209.1541549,1.535020153);(235.1334195,2.199310345);(237.1490695,4.024694549);(239.1647196,1.562693411);(251.1283341,1.338212613);(251.1647196,1.604617751);(253.1439842,1.375869747);(253.1803697,1.655626504);(265.1803697,1.80931788);(279.1596342,2.321411231);(279.1960197,1.78776574);(281.1752843,1.463498282);(295.1909343,1.870980579) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Almond | Nuts | Publications | Show | |
| Olive oil | Fats and oils | Publications | Show | |
| Red wine | Beverages, Alcoholic | 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