Echinenone
precursor
Showing entry for Echinenone
Identification
- PhytoHub ID
- PHUB000357
- Name
- Echinenone
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 550.871
- Monoisotopic Mass
- 550.417466359
- Chemical Formula
- C40H54O
- IUPAC Name
- 2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-2-en-1-one
- InChI Key
- QXNWZXMBUKUYMD-QQGJMDNJSA-N
- InChI Identifier
InChI=1S/C40H54O/c1-30(18-13-20-32(3)23-25-36-34(5)22-15-28-39(36,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-37-35(6)38(41)27-29-40(37,9)10/h11-14,16-21,23-26H,15,22,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+
- SMILES
C\C(\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(=O)CCC1(C)C
- Structure
Structure for Echinenone
Calculated Properties
- Solubility (ALOGPS)
- 4.61e-04 g/l
- LogS (ALOGPS)
- -6.08
- LogP (ALOGPS)
- 9.22
- Hydrogen Acceptors
- 1
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 10
- Polar Surface Area
- 17.07
- Refractivity
- 192.3050000000001
- Polarizability
- 71.92599472249839
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -4.751393805702507
- pKa (strongest acidic)
- Not Available
- Number of Rings
- 2
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- Veber's Rule
- Yes
- MDDR-like Rule
- No
Taxonomy as Food Phytochemical
- Family
- Terpenoids
- Class
- Carotenoids
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Prenol lipids
- Super-class
- Lipids and lipid-like molecules
- Sub-class
- Tetraterpenoids
- Direct Parent Name
- Xanthophylls
- Alternative Parent Names
- ["Cyclohexenones", "Hydrocarbon derivatives", "Organic oxides"]
- External Descriptor Annotations
- ["C40 isoprenoids (tetraterpenes)", "carotenone"]
- Substituent Names
- ["Aliphatic homomonocyclic compound", "Carbonyl group", "Cyclic ketone", "Cyclohexenone", "Hydrocarbon derivative", "Ketone", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Xanthophyll"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (41.03857442,0.6372727179);(55.05422362,1.192363841);(67.05422362,0.5246914752);(69.06987282,1.40072271);(73.04679982,2.762497401);(89.04171392,0.7668290553);(123.1168204,0.5531396712);(175.1481188,0.7746519886);(177.163768,0.4921269531);(241.1950664,0.7325350794);(261.1669075,0.4972082464);(321.2576632,0.526322765);(381.2608027,0.4898688159);(387.3046108,0.4982677307);(533.4141552,0.7552252551);(549.4090693,0.5122504033);(551.3703471,0.7733116488);(553.3859963,0.6295037002);(565.3859963,0.5963654926);(579.4016455,0.8789334541);(581.4172947,0.6336880887);(593.4172947,1.001930857);(594.4203291,0.5195122239);(594.4251193,0.7027896258);(595.4329439,0.6545479213);(606.4251193,1.746253499);(607.4281614,0.9252611343);(607.4329439,12.92810211);(608.4359869,6.851958947);(609.437246,2.226105038);(610.4385328,0.5170640035) | |
| LC-MS/MS | LC-ESI-QTOF | Positive | medium | View Spectrum | (69.069,0.08908909);(81.07,0.10710711);(83.086,0.05605606);(93.07,0.13913914);(95.086,0.34734735);(105.07,0.23323323);(107.085,0.22622623);(109.101,0.27627628);(113.096,0.07907908);(119.085,0.59359359);(120.091,0.1031031);(121.065,0.05505506);(121.101,0.41041041);(123.117,0.21521522);(131.085,0.16816817);(132.091,0.05205205);(133.065,1.0);(133.101,0.45845846);(134.068,0.10810811);(134.106,0.07007007);(135.117,0.13713714);(137.096,0.16416416);(137.132,0.16816817);(139.111,0.36936937);(143.086,0.1961962);(144.092,0.08308308);(145.101,0.47847848);(146.105,0.08708709);(147.081,0.0950951);(147.117,0.42142142);(148.121,0.05405405);(149.132,0.11511512);(155.086,0.09209209);(156.093,0.06706707);(157.101,0.55755756);(158.107,0.13113113);(159.117,0.42442442);(160.12,0.06506507);(161.096,0.09209209);(161.132,0.22822823);(163.111,0.09009009);(163.148,0.08808809);(165.128,0.08508509);(169.101,0.20520521);(170.107,0.08508509);(171.117,0.44244244);(172.122,0.11311311);(173.096,0.05905906);(173.132,0.35635636);(174.137,0.05105105);(175.113,0.05405405);(175.148,0.22722723);(177.164,0.2002002);(181.101,0.08108108);(183.117,0.28128128);(184.122,0.09109109);(185.132,0.40940941);(186.137,0.08608609);(187.112,0.06006006);(187.147,0.21021021);(189.128,0.08608609);(189.164,0.12912913);(191.143,0.1981982);(193.102,0.05105105);(195.117,0.23723724);(196.123,0.10510511);(197.132,0.37337337);(198.137,0.08708709);(199.112,0.05205205);(199.148,0.28428428);(201.127,0.06806807);(201.163,0.12112112);(203.143,0.58958959);(203.178,0.10610611);(204.146,0.11111111);(205.158,0.11411411);(207.116,0.11311311);(208.123,0.07507508);(209.132,0.41341341);(210.137,0.11711712);(211.147,0.26826827);(212.154,0.07807808);(213.128,0.06906907);(213.162,0.13913914);(215.143,0.18418418);(215.178,0.1031031);(217.159,0.09009009);(221.131,0.18618619);(222.138,0.05705706);(223.147,0.21721722);(224.151,0.06206206);(225.163,0.17917918);(227.144,0.07307307);(227.179,0.09009009);(229.158,0.06306306);(233.133,0.05805806);(235.148,0.14314314);(237.163,0.12912913);(239.179,0.12412412);(241.195,0.09209209);(247.147,0.06706707);(249.163,0.0970971);(251.179,0.08208208);(253.196,0.06406406);(255.21,0.12412412);(257.189,0.06006006);(261.163,0.1001001);(263.178,0.12612613);(265.195,0.12912913);(267.211,0.0960961);(269.189,0.07107107);(269.225,0.06706707);(275.178,0.08308308);(277.194,0.08608609);(279.21,0.09109109);(281.19,0.06506507);(281.225,0.08808809);(283.204,0.05905906);(289.195,0.07407407);(291.211,0.07007007);(319.242,0.05905906);(321.256,0.06006006);(333.257,0.08108108);(334.263,0.07007007);(347.274,0.05905906);(551.425,0.35735736);(552.427,0.17717718);(553.458,0.16516517) | |
| LC-MS/MS | LC-ESI-QTOF | Positive | medium | View Spectrum | (69.069,0.089);(81.07,0.107);(83.086,0.056);(93.07,0.14);(95.086,0.348);(105.07,0.234);(107.085,0.226);(109.101,0.277);(113.096,0.079);(119.085,0.594);(120.091,0.103);(121.065,0.055);(121.101,0.41);(123.117,0.216);(131.085,0.168);(132.091,0.052);(133.065,1.0);(133.101,0.459);(134.068,0.108);(134.106,0.07);(135.117,0.138);(137.096,0.165);(137.132,0.168);(139.111,0.369);(143.086,0.197);(144.092,0.083);(145.101,0.479);(146.105,0.087);(147.081,0.095);(147.117,0.421);(148.121,0.054);(149.132,0.115);(155.086,0.092);(156.093,0.067);(157.101,0.558);(158.107,0.132);(159.117,0.425);(160.12,0.065);(161.096,0.093);(161.132,0.228);(163.111,0.09);(163.148,0.088);(165.128,0.085);(169.101,0.205);(170.107,0.085);(171.117,0.442);(172.122,0.113);(173.096,0.06);(173.132,0.357);(174.137,0.052);(175.113,0.054);(175.148,0.227);(177.164,0.2);(181.101,0.081);(183.117,0.281);(184.122,0.091);(185.132,0.41);(186.137,0.086);(187.112,0.06);(187.147,0.21);(189.128,0.086);(189.164,0.13);(191.143,0.198);(193.102,0.051);(195.117,0.237);(196.123,0.105);(197.132,0.373);(198.137,0.087);(199.112,0.052);(199.148,0.285);(201.127,0.068);(201.163,0.121);(203.143,0.59);(203.178,0.106);(204.146,0.111);(205.158,0.114);(207.116,0.114);(208.123,0.075);(209.132,0.414);(210.137,0.118);(211.147,0.268);(212.154,0.078);(213.128,0.069);(213.162,0.139);(215.143,0.184);(215.178,0.103);(217.159,0.09);(221.131,0.187);(222.138,0.057);(223.147,0.218);(224.151,0.062);(225.163,0.179);(227.144,0.074);(227.179,0.09);(229.158,0.063);(233.133,0.058);(235.148,0.144);(237.163,0.13);(239.179,0.125);(241.195,0.092);(247.147,0.067);(249.163,0.097);(251.179,0.082);(253.196,0.064);(255.21,0.124);(257.189,0.06);(261.163,0.1);(263.178,0.127);(265.195,0.13);(267.211,0.096);(269.189,0.071);(269.225,0.067);(275.178,0.083);(277.194,0.086);(279.21,0.091);(281.19,0.065);(281.225,0.088);(283.204,0.059);(289.195,0.075);(291.211,0.07);(319.242,0.059);(321.256,0.06);(333.257,0.081);(334.263,0.07);(347.274,0.059);(551.425,0.357);(552.427,0.177);(553.458,0.165) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (135.1173755,5.257405495);(137.1330255,2.660427843);(149.09664,5.147727682);(151.1122901,2.660427843);(153.1279402,1.456783981);(175.1486756,2.013342655);(177.1643257,1.499928219);(189.1279402,1.73763603);(191.1435902,1.499928219);(201.1643257,1.925006324);(203.1799757,1.520178486);(215.1435902,1.661396454);(217.1592403,1.520178486);(241.1956258,2.013342655);(243.2112759,1.499928219);(255.1748904,1.73763603);(257.1905404,1.499928219);(333.2582261,2.613236923);(347.2374906,2.613236923);(397.2895262,2.921180035);(399.3051762,5.257405495);(401.3208263,2.660427843);(403.3364764,1.456783981);(411.2687907,2.921180035);(413.2844408,4.53745774);(415.3000909,2.660427843);(427.3364764,1.60803374);(509.3783412,1.510144332);(525.4096413,1.685100613);(533.4147267,6.801843125);(551.4252914,23.44233853) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (135.1173755,6.2366637);(137.1330255,2.4509889);(149.09664,5.186664565);(151.1122901,2.4509889);(173.1330255,2.506257127);(187.1122901,2.506257127);(189.1643257,2.390271974);(199.1486756,2.799426503);(201.1643257,2.46445226);(203.1435902,2.390271974);(213.1279402,2.799426503);(239.1799757,2.506257127);(253.1592403,2.506257127);(255.2112759,2.390271974);(261.1643257,3.926956722);(269.1905404,2.390271974);(281.2269259,2.267833739);(295.2061905,2.267833739);(331.242576,3.600357175);(333.2582261,2.706484488);(345.2218405,3.600357175);(347.2374906,2.706484488);(347.2738761,2.267833739);(361.2531407,2.267833739);(397.2895262,5.8459977);(399.3051762,6.2366637);(401.3208263,2.4509889);(411.2687907,5.8459977);(413.2844408,4.969501511);(415.3000909,2.4509889);(533.4147267,2.613158847) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (69.07042529,2.578305483);(135.1173755,5.121312824);(137.1330255,3.292624994);(151.1122901,3.292624994);(175.1486756,3.188552006);(189.1643257,2.817257565);(203.1435902,2.817257565);(241.1956258,3.188552006);(255.2112759,2.817257565);(261.1643257,7.118551738);(269.1905404,2.817257565);(281.2269259,3.113836655);(295.2061905,3.113836655);(319.242576,2.565861263);(321.2582261,2.579644754);(333.2582261,2.577151752);(335.2374906,2.579644754);(347.2374906,2.577151752);(347.2738761,3.113836655);(361.2531407,3.113836655);(387.3051762,2.579644754);(395.2738761,4.257105853);(399.2687907,2.565861263);(399.3051762,5.121312824);(401.2844408,2.579644754);(401.3208263,3.292624994);(415.3000909,3.292624994);(423.3051762,3.38986327);(427.3364764,2.691708944);(507.3626911,3.234971659);(535.3939913,2.61028149) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (55.05477522,0.2237472432);(83.08607535,0.1856926217);(137.09664,0.1618526371);(137.1330255,0.3264396754);(151.1122901,0.304567203);(175.1486756,0.2826994686);(177.1643257,0.2728838086);(189.1279402,0.2826994686);(191.1435902,0.2728838086);(203.1799757,0.2323704336);(217.1592403,0.2323704336);(241.1956258,0.2826994686);(243.2112759,0.2728838086);(255.1748904,0.2826994686);(257.1905404,0.2728838086);(269.2269259,0.2375317254);(283.2061905,0.2375317254);(335.2738761,0.2802354086);(349.2531407,0.2603024339);(401.3208263,0.3278898061);(415.3000909,0.304567203);(465.3157409,0.1856926217);(493.3470411,0.1856926217);(493.3834266,0.1638229408);(495.3990766,0.3481776733);(507.3626911,0.2555298853);(521.3783412,0.1648834458);(521.3783412,0.4355975888);(531.3990766,3.079129404);(533.3783412,1.121019211);(549.4096413,88.52302295) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (55.05477522,0.626687928);(135.1173755,0.9054218492);(137.1330255,1.030890979);(149.09664,0.9055043744);(151.1122901,0.9053827419);(177.1643257,0.8050131968);(191.1435902,0.8050131968);(201.1643257,0.7733572258);(203.1799757,0.9489404733);(215.1435902,0.7733572258);(217.1592403,0.9489404733);(243.2112759,0.8050131968);(257.1905404,0.8050131968);(267.2112759,0.5780164745);(269.2269259,0.7218702192);(283.2061905,0.7218702192);(333.2582261,0.8429616131);(335.2738761,0.9809361991);(347.2374906,0.8429616131);(349.2531407,0.8564115759);(399.3051762,0.9070214696);(401.3208263,1.037027909);(413.2844408,0.9070214696);(415.3000909,0.9053827419);(493.3834266,0.8837382229);(495.3990766,3.260762331);(507.3626911,0.6529696699);(509.3783412,1.068741194);(531.3990766,3.024194143);(533.3783412,2.795321528);(549.4096413,67.97425535) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00273965,4.223684234);(119.0860754,1.729710417);(121.1017254,1.775514721);(133.1017254,2.247773633);(135.1173755,3.712739358);(149.09664,3.508206984);(173.1330255,1.701068396);(201.1643257,1.92420864);(203.1435902,2.540145002);(215.1435902,1.92420864);(255.2112759,2.540145002);(267.2112759,1.687577193);(269.1905404,2.540145002);(281.1905404,1.687577193);(293.2269259,1.633941652);(307.2061905,1.633941652);(331.242576,2.034293857);(333.2582261,3.589647064);(335.2738761,1.687516551);(347.2374906,3.589647064);(359.2738761,1.633941652);(373.2531407,1.633941652);(397.2895262,2.247773633);(399.3051762,4.807214387);(401.3208263,2.18137596);(413.2844408,4.807214387);(493.3470411,1.783225097);(507.3990766,1.837236475);(519.3990766,3.406865863);(531.3990766,2.697251892);(533.3783412,25.05226675) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Algae | Aquatic foods | 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