Ineketone
precursor
Showing entry for Ineketone
Identification
- PhytoHub ID
- PHUB000009
- Name
- Ineketone
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 318.457
- Monoisotopic Mass
- 318.219494826
- Chemical Formula
- C20H30O3
- IUPAC Name
- Not Available
- InChI Key
- BWRPYSJNBVBIRP-FLFBIERCSA-N
- InChI Identifier
InChI=1S/C20H30O3/c1-6-18(4)10-13-14(21)11-20(23)15(8-7-9-17(20,2)3)19(13,5)16(22)12-18/h6,10,15-16,22-23H,1,7-9,11-12H2,2-5H3/t15-,16-,18-,19+,20+/m0/s1
- SMILES
CC1(C)CCC[C@H]2[C@]3(C)[C@@H](O)C[C@@](C)(C=C)C=C3C(=O)C[C@]12O
- Structure
Structure for Ineketone
Calculated Properties
- Solubility (ALOGPS)
- 4.91e-02 g/l
- LogS (ALOGPS)
- -3.81
- LogP (ALOGPS)
- 2.71
- Hydrogen Acceptors
- Not Available
- Hydrogen Donors
- Not Available
- Rotatable Bond Count
- Not Available
- Polar Surface Area
- Not Available
- Refractivity
- Not Available
- Polarizability
- Not Available
- Formal Charge
- Not Available
- Physiological Charge
- Not Available
- pKa (strongest basic)
- Not Available
- pKa (strongest acidic)
- Not Available
- Number of Rings
- Not Available
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
Taxonomy as Food Phytochemical
- Family
- Terpenoids
- Class
- Diterpenoids
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Prenol lipids
- Super-class
- Lipids and lipid-like molecules
- Sub-class
- Diterpenoids
- Direct Parent Name
- Diterpenoids
- Alternative Parent Names
- ["Cyclic alcohols and derivatives", "Hydrocarbon derivatives", "Hydrophenanthrenes", "Ketones", "Organic oxides", "Secondary alcohols", "Tertiary alcohols"]
- External Descriptor Annotations
- ["Diterpenoids (C20)", "phenanthrenes"]
- Substituent Names
- ["Alcohol", "Aliphatic homopolycyclic compound", "Carbonyl group", "Cyclic alcohol", "Diterpenoid", "Hydrocarbon derivative", "Hydrophenanthrene", "Ketone", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Phenanthrene", "Secondary alcohol", "Tertiary 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 | (41.03857442,1.342814055);(69.03348852,1.618999524);(69.06987282,0.8297815239);(81.06987282,0.9396777189);(95.04913772,0.8371147668);(97.06478692,1.283154732);(123.0804361,1.264122547);(124.0882607,2.349526079);(125.0960853,1.651626818);(126.1039099,2.211265904);(127.1117345,1.825881707);(139.1117345,0.97399394);(140.1195591,0.9215561144);(150.1039099,1.415972699);(167.1066486,0.9320276475);(177.0909994,1.506139656);(178.098824,2.92616379);(179.1066486,0.8318540548);(219.137947,0.8774915903);(220.1457716,1.072422522);(233.1172119,0.8713967803);(247.1328611,0.8197404956);(249.1485103,0.8796765753);(273.1848946,1.473902313);(274.1927192,1.581593222);(275.1641595,0.7739303457);(275.2005438,1.263247074);(276.2083684,2.384866848);(300.2083684,1.25245782);(301.216193,1.515061774);(303.1954579,2.48029426) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (27.02292522,1.07307729);(69.06987282,1.062295347);(73.04679982,2.577654226);(75.02606472,4.421997555);(81.06987282,0.7666095908);(89.04171392,1.390679641);(91.05736312,0.8543280608);(195.1199599,0.7269323443);(197.1356091,2.249556769);(198.1434337,1.247143627);(212.1590829,0.8558125737);(222.1434337,0.7757797203);(235.114874,1.469184751);(239.1461724,0.7947020897);(240.153997,0.8072301109);(249.1305232,0.9133211402);(250.1383478,1.692379704);(263.1461724,0.8991222695);(291.1774708,0.9387108292);(345.2244184,0.8852822624);(346.232243,0.8166031355);(360.2478922,0.7406547502);(372.2478922,0.756363131);(373.2557168,1.632141186);(389.2506309,0.7335849126);(420.287416,0.9738547939);(433.2588563,0.7991096215);(446.2666809,0.8038877456);(447.2745055,5.472402121);(448.2769252,2.127079813);(449.2756871,0.7921629213) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (41.03857442,1.342814055);(69.03348852,1.618999524);(69.06987282,0.8297815239);(81.06987282,0.9396777189);(95.04913772,0.8371147668);(97.06478692,1.283154732);(123.0804361,1.264122547);(124.0882607,2.349526079);(125.0960853,1.651626818);(126.1039099,2.211265904);(127.1117345,1.825881707);(139.1117345,0.97399394);(140.1195591,0.9215561144);(150.1039099,1.415972699);(167.1066486,0.9320276475);(177.0909994,1.506139656);(178.098824,2.92616379);(179.1066486,0.8318540548);(219.137947,0.8774915903);(220.1457716,1.072422522);(233.1172119,0.8713967803);(247.1328611,0.8197404956);(249.1485103,0.8796765753);(273.1848946,1.473902313);(274.1927192,1.581593222);(275.1641595,0.7739303457);(275.2005438,1.263247074);(276.2083684,2.384866848);(300.2083684,1.25245782);(301.216193,1.515061774);(303.1954579,2.48029426) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (41.03857442,1.342814055);(69.03348852,1.618999524);(69.06987282,0.8297815239);(81.06987282,0.9396777189);(95.04913772,0.8371147668);(97.06478692,1.283154732);(123.0804361,1.264122547);(124.0882607,2.349526079);(125.0960853,1.651626818);(126.1039099,2.211265904);(127.1117345,1.825881707);(139.1117345,0.97399394);(140.1195591,0.9215561144);(150.1039099,1.415972699);(167.1066486,0.9320276475);(177.0909994,1.506139656);(178.098824,2.92616379);(179.1066486,0.8318540548);(219.137947,0.8774915903);(220.1457716,1.072422522);(233.1172119,0.8713967803);(247.1328611,0.8197404956);(249.1485103,0.8796765753);(273.1848946,1.473902313);(274.1927192,1.581593222);(275.1641595,0.7739303457);(275.2005438,1.263247074);(276.2083684,2.384866848);(300.2083684,1.25245782);(301.216193,1.515061774);(303.1954579,2.48029426) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (51.0234751,0.5792925196);(53.03912516,1.929347152);(55.05477522,1.161318889);(57.07042529,0.88176408);(81.07042529,0.5673262313);(83.08607535,1.871515443);(85.10172542,1.711995498);(97.06533991,0.7720442071);(99.08098997,0.5655041828);(147.08099,0.4736832488);(149.09664,0.5823208292);(151.1122901,0.5320736978);(191.1072047,0.3729431365);(207.1385048,0.3437833499);(211.169805,0.5336861705);(219.1385048,0.8607415709);(221.1541549,1.071794674);(257.1905404,0.4660475311);(271.169805,0.4255028175);(273.185455,1.236245602);(275.2011051,1.18828163);(277.1803697,0.4181168328);(277.2167552,0.444925123);(283.2061905,18.96221801);(285.185455,2.215043859);(291.1960197,0.3734467635);(293.2116698,0.4209306288);(301.2167552,20.34765831);(301.2167552,17.24017329);(303.1960197,2.853450346);(319.2273199,18.59682438) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (51.0234751,1.742577856);(53.03912516,4.535412332);(55.05477522,3.221082203);(57.07042529,1.372699868);(67.05477522,1.558258058);(69.07042529,1.19264563);(81.07042529,2.639596598);(83.08607535,4.895545467);(85.10172542,2.351793397);(187.1122901,4.336798599);(189.1279402,2.066710342);(191.1435902,2.623057442);(193.1592403,1.114311899);(199.1122901,1.476112052);(205.1228548,7.292984557);(207.1385048,1.725492604);(209.1541549,1.806028426);(217.1228548,1.66656376);(231.1385048,2.65176658);(235.1334195,1.171021206);(249.1490695,2.561262246);(269.1905404,1.078653515);(273.185455,1.489133876);(275.2011051,1.75907938);(283.2061905,13.36305701);(285.185455,4.297963501);(289.2167552,1.447658405);(301.2167552,7.946146371);(301.2167552,6.842015512);(303.1960197,2.463434289);(319.2273199,5.31113702) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (27.0234751,1.672366377);(41.03912516,4.884564592);(43.05477522,1.760510493);(51.0234751,11.15677507);(53.03912516,19.73108691);(55.05477522,5.852552141);(57.07042529,3.806976611);(59.08607535,1.96376295);(65.03912516,1.201740329);(67.05477522,3.811780708);(69.07042529,2.199324848);(81.07042529,6.715763408);(83.08607535,4.830334828);(85.10172542,2.110932125);(93.07042529,1.012463084);(123.1173755,1.020012114);(133.1017254,1.069309007);(147.08099,2.035217598);(149.09664,1.129052473);(173.09664,1.57354531);(187.1122901,1.134115329);(189.1279402,1.34321579);(193.1592403,1.957823316);(203.1435902,1.577469663);(255.1748904,2.186719212);(257.1905404,1.883288753);(271.2061905,1.34396074);(273.185455,1.307541548);(283.2061905,2.254498756);(285.185455,3.564891232);(303.1960197,1.908404687) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (17.00273965,0.1742728786);(41.00273965,0.2073475681);(81.07042529,0.0981529917);(83.08607535,0.1173408021);(97.06533991,0.124470137);(109.0653399,0.2454339771);(125.09664,0.249126786);(139.1122901,0.1906632307);(141.1279402,0.2243202472);(149.09664,0.458213685);(151.1122901,0.3323559323);(167.1072047,0.1876978924);(175.1122901,0.1069214327);(177.0915547,0.1037716464);(189.0915547,0.110442928);(191.1072047,0.4861692001);(193.1228548,0.3955794131);(205.1228548,0.1692099258);(249.1490695,0.1351728245);(273.185455,0.6077613845);(275.2011051,0.3048489383);(281.1905404,3.776396158);(283.169805,0.2993330416);(285.185455,0.3833019227);(287.2011051,1.671924096);(289.1803697,0.2393520227);(291.1960197,0.5800141157);(299.2011051,12.21227373);(299.2011051,10.03441527);(301.1803697,2.009297783);(317.2116698,63.76441804) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (15.0234751,0.5970045426);(17.00273965,0.3265610115);(41.00273965,2.217172893);(55.05477522,0.3332445158);(123.08099,0.3610863559);(125.09664,1.323364492);(137.09664,0.3059078662);(139.1122901,0.7951808872);(141.1279402,0.5381741093);(149.09664,1.216988006);(167.1072047,0.9208441516);(175.0759046,0.4993423625);(177.0915547,0.6043230284);(189.0915547,0.3042390291);(191.1072047,1.950602453);(205.1228548,0.3343645137);(233.1177694,0.5324593264);(249.1490695,0.3219957396);(261.1490695,0.3478966016);(273.185455,2.456130872);(275.2011051,0.9333394638);(281.1905404,3.653238193);(283.169805,0.6294322763);(287.1647196,0.3513144024);(287.2011051,0.7399877703);(289.1803697,0.4956541559);(291.1960197,1.402475476);(299.2011051,17.44669407);(299.2011051,16.1468088);(301.1803697,3.388273106);(317.2116698,38.52589953) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00273965,5.247029931);(49.00782503,1.522191842);(51.0234751,2.067307379);(53.03912516,5.269486163);(55.05477522,2.416816233);(121.0653399,2.758134046);(123.08099,3.34242926);(123.1173755,1.772968004);(125.09664,7.107315423);(137.09664,6.712664133);(139.1122901,5.536135594);(141.1279402,5.196534411);(147.08099,1.419415806);(149.09664,3.953691835);(175.0759046,2.022411025);(177.0915547,2.353534375);(191.1072047,1.99067132);(203.1072047,1.713319024);(207.1385048,3.078537391);(233.1177694,2.770011677);(247.1334195,1.299569219);(271.169805,2.886763469);(273.185455,3.65704069);(275.1647196,1.646123768);(283.169805,2.258510667);(285.185455,1.833899896);(287.1647196,1.449545425);(287.2011051,2.075983297);(289.1803697,2.521418336);(299.2011051,2.40698456);(301.1803697,9.7135558) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (221.15361,42.48);(221.15361,42.48);(221.15361,42.48);(221.15361,42.48);(221.15361,42.48);(221.15361,42.48);(221.15361,42.48);(221.15361,42.48);(221.15361,42.48);(263.16417,11.34);(263.16417,11.34);(263.16417,11.34);(263.16417,11.34);(263.16417,11.34);(263.16417,11.34);(263.16417,11.34);(263.16417,11.34);(265.17982,26.22);(265.17982,26.22);(265.17982,26.22);(265.17982,26.22);(265.17982,26.22);(265.17982,26.22);(265.17982,26.22);(273.18491,10.92);(273.18491,10.92);(273.18491,10.92);(273.18491,10.92);(275.20056,81.39);(275.20056,81.39);(275.20056,81.39);(275.20056,81.39);(275.20056,81.39);(275.20056,81.39);(275.20056,81.39);(275.20056,81.39);(275.20056,81.39);(283.20564,14.6);(301.21621,81.76);(301.21621,81.76);(301.21621,81.76);(301.21621,81.76);(301.21621,81.76);(301.21621,81.76);(301.21621,81.76);(301.21621,81.76);(301.21621,81.76);(301.21621,81.76);(301.21621,81.76);(301.21621,81.76);(301.21621,81.76);(301.21621,81.76);(301.21621,81.76);(301.21621,81.76);(301.21621,81.76);(301.21621,81.76);(301.21621,81.76);(301.21621,81.76);(301.21621,81.76);(301.21621,81.76);(319.22677,100.0);(319.22677,100.0);(319.22677,100.0);(319.22677,100.0);(319.22677,100.0);(319.22677,100.0);(319.22677,100.0);(319.22677,100.0);(319.22677,100.0);(319.22677,100.0);(319.22677,100.0);(319.22677,100.0);(319.22677,100.0);(319.22677,100.0);(319.22677,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (53.03858,11.72);(69.06988,22.46);(79.05423,21.83);(79.05423,21.83);(81.06988,8.02);(81.06988,8.02);(83.08553,17.42);(83.08553,17.42);(95.04914,8.71);(125.09609,15.54);(125.09609,15.54);(125.09609,15.54);(217.12231,8.08);(217.12231,8.08);(217.12231,8.08);(217.12231,8.08);(217.12231,8.08);(217.12231,8.08);(219.13796,18.7);(219.13796,18.7);(219.13796,18.7);(221.15361,34.53);(221.15361,34.53);(221.15361,34.53);(221.15361,34.53);(221.15361,34.53);(221.15361,34.53);(221.15361,34.53);(221.15361,34.53);(221.15361,34.53);(223.16926,11.62);(223.16926,11.62);(223.16926,11.62);(237.14852,12.19);(247.13287,14.44);(247.13287,14.44);(247.13287,14.44);(247.13287,14.44);(247.13287,14.44);(247.13287,14.44);(249.14852,29.33);(249.14852,29.33);(249.14852,29.33);(249.14852,29.33);(249.14852,29.33);(249.14852,29.33);(251.16417,29.41);(251.16417,29.41);(251.16417,29.41);(251.16417,29.41);(251.16417,29.41);(251.16417,29.41);(251.16417,29.41);(253.17982,8.45);(253.17982,8.45);(253.17982,8.45);(253.17982,8.45);(253.17982,8.45);(257.18999,11.82);(263.16417,18.23);(263.16417,18.23);(263.16417,18.23);(263.16417,18.23);(263.16417,18.23);(263.16417,18.23);(263.16417,18.23);(263.16417,18.23);(265.17982,21.93);(265.17982,21.93);(265.17982,21.93);(265.17982,21.93);(265.17982,21.93);(265.17982,21.93);(265.17982,21.93);(271.16926,47.18);(271.16926,47.18);(271.16926,47.18);(273.18491,39.51);(273.18491,39.51);(273.18491,39.51);(273.18491,39.51);(275.20056,100.0);(275.20056,100.0);(275.20056,100.0);(275.20056,100.0);(275.20056,100.0);(275.20056,100.0);(275.20056,100.0);(275.20056,100.0);(275.20056,100.0);(277.21621,41.99);(277.21621,41.99);(283.20564,28.03);(285.18491,10.9);(285.18491,10.9);(285.18491,10.9);(285.18491,10.9);(291.19547,27.61);(291.19547,27.61);(291.19547,27.61);(291.19547,27.61);(291.19547,27.61);(291.19547,27.61);(291.19547,27.61);(291.19547,27.61);(291.19547,27.61);(291.19547,27.61);(291.19547,27.61);(293.21112,17.05);(293.21112,17.05);(293.21112,17.05);(293.21112,17.05);(293.21112,17.05);(293.21112,17.05);(293.21112,17.05);(293.21112,17.05);(293.21112,17.05);(293.21112,17.05);(301.21621,48.3);(301.21621,48.3);(301.21621,48.3);(301.21621,48.3);(301.21621,48.3);(301.21621,48.3);(301.21621,48.3);(301.21621,48.3);(301.21621,48.3);(301.21621,48.3);(301.21621,48.3);(301.21621,48.3);(301.21621,48.3);(301.21621,48.3);(301.21621,48.3);(301.21621,48.3);(301.21621,48.3);(301.21621,48.3);(301.21621,48.3);(301.21621,48.3);(301.21621,48.3);(301.21621,48.3);(317.21112,23.75);(317.21112,23.75);(317.21112,23.75);(319.22677,73.76);(319.22677,73.76);(319.22677,73.76);(319.22677,73.76);(319.22677,73.76);(319.22677,73.76);(319.22677,73.76);(319.22677,73.76);(319.22677,73.76);(319.22677,73.76);(319.22677,73.76);(319.22677,73.76);(319.22677,73.76);(319.22677,73.76);(319.22677,73.76) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (39.02293,23.32);(41.03858,29.12);(43.05423,67.78);(55.05423,57.53);(55.05423,57.53);(67.05423,24.72);(69.06988,36.26);(81.06988,19.97);(81.06988,19.97);(83.08553,22.66);(83.08553,22.66);(95.08553,18.86);(97.10118,22.6);(97.10118,22.6);(109.10118,20.37);(119.08553,60.46);(121.06479,76.31);(121.06479,76.31);(121.06479,76.31);(123.08044,100.0);(123.08044,100.0);(123.08044,100.0);(123.08044,100.0);(123.08044,100.0);(123.08044,100.0);(123.08044,100.0);(123.08044,100.0);(123.08044,100.0);(125.09609,37.78);(125.09609,37.78);(125.09609,37.78);(127.11174,26.24);(127.11174,26.24);(127.11174,26.24);(127.11174,26.24);(127.11174,26.24);(127.11174,26.24);(127.11174,26.24);(129.06988,21.63);(137.09609,37.41);(137.09609,37.41);(137.09609,37.41);(137.09609,37.41);(137.09609,37.41);(139.11174,39.04);(139.11174,39.04);(139.11174,39.04);(139.11174,39.04);(139.11174,39.04);(141.12739,40.05);(141.12739,40.05);(141.12739,40.05);(141.12739,40.05);(141.12739,40.05);(141.12739,40.05);(141.12739,40.05);(143.14304,59.97);(143.14304,59.97);(143.14304,59.97);(169.12231,18.46);(169.12231,18.46);(169.12231,18.46);(179.10666,22.33);(179.10666,22.33);(179.10666,22.33);(193.12231,22.56);(217.12231,19.11);(217.12231,19.11);(217.12231,19.11);(217.12231,19.11);(217.12231,19.11);(217.12231,19.11);(219.13796,18.8);(219.13796,18.8);(219.13796,18.8);(221.15361,28.98);(221.15361,28.98);(221.15361,28.98);(221.15361,28.98);(221.15361,28.98);(221.15361,28.98);(221.15361,28.98);(221.15361,28.98);(221.15361,28.98);(237.14852,20.16);(251.16417,28.29);(251.16417,28.29);(251.16417,28.29);(251.16417,28.29);(251.16417,28.29);(251.16417,28.29);(251.16417,28.29);(303.19547,23.78);(303.19547,23.78);(303.19547,23.78);(303.19547,23.78);(303.19547,23.78);(303.19547,23.78);(303.19547,23.78);(303.19547,23.78) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (317.21222,100.0);(317.21222,100.0);(317.21222,100.0);(317.21222,100.0);(317.21222,100.0);(317.21222,100.0);(317.21222,100.0);(317.21222,100.0);(317.21222,100.0);(317.21222,100.0);(317.21222,100.0);(317.21222,100.0);(317.21222,100.0);(317.21222,100.0);(317.21222,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (275.20165,12.43);(275.20165,12.43);(275.20165,12.43);(289.2173,5.0);(289.2173,5.0);(289.2173,5.0);(299.20165,9.76);(299.20165,9.76);(299.20165,9.76);(317.21222,100.0);(317.21222,100.0);(317.21222,100.0);(317.21222,100.0);(317.21222,100.0);(317.21222,100.0);(317.21222,100.0);(317.21222,100.0);(317.21222,100.0);(317.21222,100.0);(317.21222,100.0);(317.21222,100.0);(317.21222,100.0);(317.21222,100.0);(317.21222,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00329,5.22);(43.01894,3.04);(127.11284,10.92);(149.09719,4.49);(177.0921,2.59);(177.0921,2.59);(177.0921,2.59);(191.10775,2.64);(191.10775,2.64);(191.10775,2.64);(203.10775,3.3);(219.13905,3.52);(283.17035,19.32);(283.17035,19.32);(283.17035,19.32);(287.16527,2.76);(299.20165,3.7);(299.20165,3.7);(299.20165,3.7);(301.18092,12.58);(301.18092,12.58);(301.18092,12.58);(301.18092,12.58);(301.18092,12.58);(315.19657,100.0);(315.19657,100.0);(315.19657,100.0);(315.19657,100.0);(315.19657,100.0);(315.19657,100.0);(317.21222,40.62);(317.21222,40.62);(317.21222,40.62);(317.21222,40.62);(317.21222,40.62);(317.21222,40.62);(317.21222,40.62);(317.21222,40.62);(317.21222,40.62);(317.21222,40.62);(317.21222,40.62);(317.21222,40.62);(317.21222,40.62);(317.21222,40.62);(317.21222,40.62) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Rice | Cereals and cereal products | 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