16-J1-phytoprostane
precursor
Showing entry for 16-J1-phytoprostane
Identification
- PhytoHub ID
- PHUB000202
- Name
- 16-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
- 8-{5-[(1E)-3-hydroxypent-1-en-1-yl]-4-oxocyclopent-2-en-1-yl}octanoic acid
- InChI Key
- FWGSZKXOWWJSMJ-VAWYXSNFSA-N
- InChI Identifier
InChI=1S/C18H28O4/c1-2-15(19)11-12-16-14(10-13-17(16)20)8-6-4-3-5-7-9-18(21)22/h10-16,19H,2-9H2,1H3,(H,21,22)/b12-11+
- SMILES
CCC(O)\C=C\C1C(CCCCCCCC(O)=O)C=CC1=O
- Structure
Structure for 16-J1-phytoprostane
Calculated Properties
- Solubility (ALOGPS)
- 4.71e-02 g/l
- LogS (ALOGPS)
- -3.82
- LogP (ALOGPS)
- 3.52
- Hydrogen Acceptors
- 4
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 11
- Polar Surface Area
- 74.6
- Refractivity
- 88.77129999999998
- Polarizability
- 36.21995734585984
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -1.710306155769828
- pKa (strongest acidic)
- 4.78458370473422
- 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 ketones", "Hydrocarbon derivatives", "Hydroxy fatty acids", "Medium-chain fatty acids", "Medium-chain hydroxy acids and derivatives", "Monocarboxylic acids and derivatives", "Organic oxides", "Secondary alcohols"]
- 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", "Medium-chain fatty acid", "Medium-chain hydroxy acid", "Monocarboxylic acid or derivatives", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Prostaglandin skeleton", "Secondary alcohol"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (27.02292522,2.590102607);(29.03857442,5.68717589);(44.99710422,15.25917395);(69.03348852,2.860140063);(71.01275342,1.977853957);(99.04405182,2.134577406);(113.059701,2.111631938);(127.0753502,2.169819266);(143.1066486,2.213717759);(163.0753502,2.091866459);(164.0831748,1.875331654);(165.0909994,2.003352097);(179.1066486,2.176469856);(191.1066486,1.963236264);(193.1222978,2.61377545);(205.1222978,2.764661676);(207.137947,2.584393448);(219.137947,2.852140786);(221.1535962,2.555377756);(233.1535962,3.43945394);(235.1692454,4.000571593);(247.1692454,1.994451157);(249.1485103,3.181021884);(249.1848946,2.459932629);(250.1563349,2.311731165);(251.1641595,2.33449832);(262.1927192,2.11185044);(278.151249,1.920134055);(279.1590736,2.574926677);(290.1876333,7.470959915);(291.1954579,5.715669947) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (53.03912516,0.6146717787);(55.05477522,0.6299146838);(69.03403978,0.7256338121);(71.04968984,0.975111099);(73.06533991,0.9871098959);(85.06533991,0.5951839126);(97.06533991,0.6188337299);(99.08098997,0.5953641473);(129.0915547,0.7034911387);(143.1072047,0.6331471267);(147.08099,0.5887072945);(161.09664,0.6049868413);(165.0915547,0.9833388042);(167.1072047,0.6792602427);(179.1072047,0.9062329553);(181.1228548,0.5746011122);(217.1228548,1.565174207);(219.1385048,0.836114913);(221.1541549,0.779060568);(231.1748904,1.172724372);(235.1334195,2.68938579);(237.1490695,1.964379661);(245.1905404,3.313239744);(247.169805,0.609377244);(247.2061905,0.6361728831);(249.185455,1.734332326);(263.2011051,3.767382942);(273.185455,17.24428192);(279.1596342,0.8579291426);(291.1960197,32.30036457);(309.2065844,19.11449114) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (41.03912516,2.236519786);(51.0234751,1.831269486);(53.03912516,2.176239785);(67.05477522,2.384101237);(77.03912516,3.468960401);(79.05477522,1.823166046);(83.08607535,2.503755441);(85.06533991,1.797525132);(95.04968984,3.286523564);(97.06533991,2.182585435);(99.08098997,3.048179952);(161.09664,3.192168039);(167.1072047,2.581811735);(177.0915547,1.785620766);(179.1072047,5.515159684);(181.1228548,2.146249078);(191.1435902,2.869021849);(203.1435902,2.181123121);(217.1228548,2.663668451);(231.1748904,4.314938773);(233.1541549,1.937130049);(235.1334195,3.564214153);(237.1490695,2.000010677);(245.1905404,6.396171507);(247.2061905,1.854467961);(249.1490695,2.008287223);(249.185455,3.240655874);(263.2011051,5.023851388);(273.185455,8.079545396);(291.1960197,8.657679138);(309.2065844,3.249398872) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (27.0234751,2.525477182);(41.03912516,8.49772);(55.01838972,2.295320113);(55.05477522,3.970754254);(59.04968984,2.421883953);(67.05477522,2.796569633);(69.03403978,1.743911161);(69.07042529,3.487167413);(75.0234751,2.412574801);(77.03912516,3.534266586);(79.05477522,2.165501086);(81.03403978,2.122774462);(81.07042529,4.842725316);(83.08607535,5.726176847);(85.10172542,1.984586653);(95.04968984,6.415730507);(97.06533991,1.750003071);(97.10172542,1.816797585);(99.08098997,3.999174956);(119.0496898,2.10769517);(123.1173755,3.619489778);(165.0915547,4.442886789);(173.09664,1.793001465);(175.1122901,2.318332571);(189.1279402,2.371842648);(191.1435902,4.044174628);(203.1435902,3.905365982);(229.1592403,3.467190669);(233.1541549,3.006768432);(247.169805,1.819276434);(247.2061905,2.594859854) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (17.00273965,0.1701364847);(29.03912516,0.1796463412);(44.99765427,0.1429704645);(57.03403978,0.3716851106);(59.01330434,1.624084146);(59.04968984,0.3421224117);(67.05477522,0.2500764965);(71.04968984,0.2478830519);(73.06533991,0.4536431303);(83.04968984,0.2095652521);(85.06533991,0.3937909197);(203.1435902,0.1336635671);(205.1592403,0.2173642875);(223.1334195,0.7373347381);(231.1385048,0.1310290351);(243.1748904,0.2955243094);(245.1905404,3.92489379);(247.1334195,0.240978242);(247.169805,0.1839089645);(249.1490695,1.97745044);(253.1803697,0.1455451003);(261.1490695,0.275880053);(261.185455,0.5924089096);(263.2011051,7.645347279);(265.1803697,0.2089036511);(271.169805,0.2207794443);(277.1439842,0.485342934);(279.1596342,0.5747851484);(289.1803697,15.98766639);(291.1596342,0.1852367785);(307.1909343,61.45035313) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (41.00273965,0.7064946647);(44.99765427,0.9589199344);(57.03403978,1.527266927);(59.01330434,5.664885154);(59.04968984,0.7754302636);(67.05477522,0.6715593313);(69.03403978,1.207476133);(71.04968984,1.504848491);(73.06533991,2.264185979);(85.06533991,0.6702967637);(179.1435902,0.6853725171);(205.1592403,0.8350956632);(223.1334195,2.573856002);(233.1541549,0.8544672864);(235.1334195,0.8568814454);(243.1748904,0.7953700152);(245.1905404,8.78093629);(247.169805,0.6883719059);(249.1490695,2.943630048);(253.1803697,0.7008333986);(259.169805,1.014576889);(261.1490695,1.185632101);(261.185455,1.951332897);(263.1647196,1.263382083);(263.2011051,10.01287669);(271.169805,0.8948608118);(277.1439842,1.834573376);(279.1596342,1.170845853);(289.1803697,15.84894246);(291.1596342,1.440068146);(307.1909343,27.71673047) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (39.0234751,1.899044506);(41.00273965,8.394241296);(41.03912516,1.858179227);(43.01838972,1.78693499);(44.99765427,3.525634647);(53.03912516,1.574821077);(55.01838972,1.979421709);(55.05477522,1.528097212);(57.03403978,4.110791504);(59.01330434,30.22964398);(59.04968984,1.435736314);(69.03403978,2.11183796);(71.04968984,3.522439817);(73.06533991,1.340416401);(97.06533991,1.701571687);(125.0602545,1.689111999);(175.1122901,1.280947875);(177.1279402,3.844698992);(179.1072047,1.533625424);(179.1435902,3.965035818);(205.1228548,2.729734236);(219.1385048,1.386208054);(223.1334195,3.033788104);(233.1541549,1.671317953);(247.169805,1.794728338);(259.169805,1.773459046);(261.1490695,1.717746832);(261.185455,1.445570276);(263.2011051,1.491891016);(277.1803697,1.526936131);(289.1803697,2.11638758) |
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