9-H1-phytoprostane
precursor
Showing entry for 9-H1-phytoprostane
Identification
- PhytoHub ID
- PHUB000206
- Name
- 9-H1-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-{6-ethyl-2,3-dioxabicyclo[2.2.1]heptan-5-yl}-9-hydroxyundec-10-enoic acid
- InChI Key
- UDHHBMXSVGWEAZ-ZHACJKMWSA-N
- InChI Identifier
InChI=1S/C18H30O5/c1-2-14-15(17-12-16(14)22-23-17)11-10-13(19)8-6-4-3-5-7-9-18(20)21/h10-11,13-17,19H,2-9,12H2,1H3,(H,20,21)/b11-10+
- SMILES
CCC1C2CC(OO2)C1\C=C\C(O)CCCCCCCC(O)=O
- Structure
Structure for 9-H1-phytoprostane
Calculated Properties
- Solubility (ALOGPS)
- 8.20e-02 g/l
- LogS (ALOGPS)
- -3.60
- LogP (ALOGPS)
- 3.40
- Hydrogen Acceptors
- 5
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 11
- Polar Surface Area
- 75.99
- Refractivity
- 87.7233
- Polarizability
- 37.562246345130646
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -1.6260429158877128
- pKa (strongest acidic)
- 4.676745491166058
- Number of Rings
- 2
- 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
- ["1,2-dioxanes", "1,2-dioxolanes", "Carbonyl compounds", "Carboxylic acids", "Dialkyl peroxides", "Heterocyclic fatty acids", "Hydrocarbon derivatives", "Hydroxy fatty acids", "Monocarboxylic acids and derivatives", "Oxacyclic compounds", "Secondary alcohols", "Unsaturated fatty acids"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["Alcohol", "Aliphatic heteropolycyclic compound", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Dialkyl peroxide", "Heterocyclic fatty acid", "Hydrocarbon derivative", "Hydroxy fatty acid", "Long-chain fatty acid", "Monocarboxylic acid or derivatives", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Ortho-dioxane", "Ortho-dioxolane", "Oxacycle", "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 | (29.03857442,1.861281756);(41.03857442,2.882725812);(44.99710422,9.173885404);(72.02057802,4.418296111);(73.02840262,2.565885451);(113.059701,4.988132481);(114.0675256,3.017130416);(115.0753502,2.384272243);(127.0753502,3.850930633);(128.0831748,2.452868788);(139.0753502,2.163110727);(141.0909994,2.379936833);(151.0753502,3.534090873);(153.0909994,4.970015884);(154.098824,2.614058354);(155.1066486,2.197620212);(173.1172119,1.977202907);(182.0937381,4.111271354);(183.1015627,2.810915574);(211.1328611,3.368208346);(225.1485103,2.105649517);(239.1641595,2.082051572);(251.1641595,1.963395342);(253.1798087,4.787519871);(254.1876333,1.971988406);(267.1954579,2.004366677);(283.1539877,2.295214151);(284.1618123,1.918411169);(297.1696369,3.017639667);(308.1981966,4.419312338);(309.2060212,5.712611132) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (41.03912516,0.7405519395);(43.05477522,0.4994193821);(127.0759046,0.9973184322);(129.0915547,0.9435394233);(137.0602545,1.697014101);(139.0759046,4.741900597);(141.0915547,2.805375785);(143.1072047,1.39016536);(153.0915547,1.078812882);(155.1072047,0.516468081);(167.1072047,0.7864634129);(169.1228548,0.8652269251);(181.1228548,0.5510865088);(185.1177694,0.7773894565);(187.1334195,0.7139784659);(193.1228548,0.8689490764);(195.1385048,0.5023637275);(197.1541549,0.5567997841);(199.1334195,0.5073509637);(211.1334195,1.013539891);(213.1490695,0.8525622753);(249.185455,1.06723986);(263.2011051,3.03555356);(265.2167552,0.5062656451);(267.1960197,1.530328687);(281.2116698,3.772355751);(291.1960197,13.66360786);(291.1960197,1.089840815);(309.2065844,31.00295731);(309.2065844,0.9894661454);(327.2171491,19.93610789) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (41.03912516,5.572005636);(43.05477522,1.808187628);(45.07042529,1.478060975);(83.08607535,2.163180908);(97.10172542,1.817792931);(123.0446045,1.406132848);(127.0759046,2.172429163);(129.0915547,2.663340205);(137.0602545,5.054579992);(139.0759046,6.686447059);(141.0915547,3.571157942);(143.1072047,2.496805138);(153.0915547,3.705062886);(155.1072047,2.588183364);(167.1072047,2.272961134);(181.1228548,2.437164695);(193.1228548,2.221638908);(199.1334195,1.401697045);(211.1334195,1.680100285);(235.169805,2.359539544);(249.185455,3.041598024);(253.1803697,1.367027811);(263.2011051,4.937120545);(265.2167552,1.36369915);(267.1960197,2.50243646);(281.2116698,4.859132962);(291.1960197,5.570971755);(291.1960197,5.875503042);(309.2065844,8.233103976);(309.2065844,3.037844951);(327.2171491,3.65509304) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (27.0234751,1.644449981);(41.03912516,17.39907578);(43.05477522,6.910307662);(45.07042529,3.492802179);(55.05477522,2.299395238);(65.03912516,1.844515418);(67.05477522,1.555609868);(69.07042529,2.842859532);(73.0289544,1.559897975);(81.07042529,1.564421597);(83.08607535,5.330877022);(97.10172542,4.204699002);(101.0602545,1.61188424);(127.0759046,1.787141913);(127.1122901,2.500326694);(129.0915547,2.773255983);(139.0759046,3.180488425);(141.0915547,2.327192441);(141.1279402,2.287571286);(143.1072047,3.697917298);(149.09664,1.932377512);(151.1122901,2.897881965);(153.1279402,3.269987617);(155.1435902,3.607274495);(167.1435902,4.023695428);(169.1228548,1.584690703);(193.1228548,2.175387462);(195.1385048,2.112658222);(197.1541549,3.180577505);(201.185455,2.826451585);(261.185455,1.574327971) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (17.00273965,0.1681359254);(59.01330434,1.603580088);(99.11737548,0.2122714698);(127.0759046,0.8385717967);(141.0915547,0.343855436);(143.1072047,1.921808854);(151.0759046,0.2381446859);(153.0915547,2.212474583);(171.1021193,0.3338388599);(173.1177694,0.3035386194);(181.0864693,0.3619329287);(181.1228548,0.2957262023);(183.1021193,0.441333065);(185.1177694,0.2259070757);(187.1334195,0.3571122194);(197.1177694,0.2750918226);(199.1334195,0.3539432251);(253.1803697,0.957384692);(261.185455,0.2938015749);(263.2011051,3.664328636);(263.2011051,0.2882749525);(265.1803697,0.1658663856);(275.2011051,0.1420097553);(279.1960197,0.5827470099);(281.2116698,7.354267484);(289.1803697,0.2160946626);(291.1960197,0.1491417651);(293.2116698,1.070820995);(307.1909343,13.49683288);(307.1909343,0.8055181771);(325.201499,60.32564417) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (44.99765427,0.9292871723);(59.01330434,5.579348176);(99.11737548,0.8079188056);(125.0602545,0.5875954392);(127.0759046,3.946277465);(139.0759046,1.120766431);(141.0915547,1.271426622);(143.1072047,2.834830347);(151.0759046,0.5696913557);(153.0915547,4.260913905);(169.1228548,0.9027904737);(171.1021193,1.074155682);(173.1177694,0.5952927341);(181.0864693,1.382551237);(181.1228548,0.777531933);(183.1021193,1.82592774);(185.1177694,1.18916828);(187.1334195,1.549817975);(195.1021193,0.6017774714);(197.1177694,0.895414179);(253.1803697,2.185333399);(261.185455,0.7894405297);(263.2011051,8.503536457);(277.1803697,0.7863958038);(279.1960197,1.86931616);(281.2116698,9.472389676);(289.1803697,0.8686736119);(291.1960197,0.6485016233);(293.2116698,2.359059471);(307.1909343,13.82684524);(325.201499,25.9880246) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (39.0234751,2.036834078);(41.00273965,4.708178917);(44.99765427,3.513304294);(59.01330434,32.40953336);(93.07042529,3.309857734);(95.08607535,2.562640541);(107.0860754,1.569478216);(121.1017254,1.405518226);(123.0446045,1.767930839);(125.0602545,1.716844035);(127.0759046,7.476539291);(143.1072047,1.464595759);(149.09664,2.695333705);(153.0915547,2.00992337);(155.1072047,1.30095855);(167.1072047,1.225613875);(169.1228548,1.67678646);(171.1021193,2.146270013);(173.1177694,1.302291043);(181.0864693,1.500384571);(183.1021193,1.34207334);(185.1177694,2.241433104);(195.1385048,1.369362139);(235.169805,1.715046282);(247.2061905,2.594409225);(249.2218405,1.935860195);(251.1647196,1.932045051);(253.1803697,1.789390678);(275.2011051,2.769334933);(291.1960197,1.859205958);(293.2116698,2.653022219) |
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