Lycopene (tetra-cis)
precursor
Showing entry for Lycopene (tetra-cis)
Identification
- PhytoHub ID
- PHUB000460
- Name
- Lycopene (tetra-cis)
- Systematic Name
- Not Available
- Synonyms
- Prolycopene
- CAS Number
- Not Available
- Average Mass
- 536.888
- Monoisotopic Mass
- 536.438201803
- Chemical Formula
- C40H56
- IUPAC Name
- (6E,8Z,10Z,12E,14E,16E,18E,20E,22Z,24Z,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaene
- InChI Key
- OAIJSZIZWZSQBC-BYUNHUQQSA-N
- InChI Identifier
InChI=1S/C40H56/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-22,25-32H,13-14,23-24H2,1-10H3/b12-11+,25-15+,26-16+,31-17-,32-18-,35-21+,36-22+,37-27+,38-28+,39-29-,40-30-
- SMILES
CC(C)=CCC\C(C)=C\C=C/C(/C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(\C)/C=C\C=C(/C)CCC=C(C)C
- Structure
Structure for Lycopene (tetra-cis)
Calculated Properties
- Solubility (ALOGPS)
- 3.97e-04 g/l
- LogS (ALOGPS)
- -6.13
- LogP (ALOGPS)
- 9.16
- Hydrogen Acceptors
- 0
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 16
- Polar Surface Area
- 0.0
- Refractivity
- 197.80600000000007
- Polarizability
- 70.57062384304534
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- Not Available
- pKa (strongest acidic)
- Not Available
- Number of Rings
- 0
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- Veber's Rule
- No
- 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
- Carotenes
- Alternative Parent Names
- ["Acyclic olefins", "Branched unsaturated hydrocarbons", "Unsaturated aliphatic hydrocarbons"]
- External Descriptor Annotations
- ["C40 isoprenoids (tetraterpenes)", "acyclic carotene"]
- Substituent Names
- ["Acyclic olefin", "Aliphatic acyclic compound", "Branched unsaturated hydrocarbon", "Carotene", "Hydrocarbon", "Olefin", "Unsaturated aliphatic hydrocarbon", "Unsaturated hydrocarbon"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (41.03857442,2.507052213);(43.05422362,1.324983176);(55.05422362,2.306129671);(56.06204822,0.7399456079);(67.05422362,2.908806743);(68.06204822,0.8435828336);(69.06987282,4.500844482);(81.06987282,0.7907404811);(83.08552202,1.358100749);(109.1011712,1.364690437);(175.1481188,1.193467823);(177.163768,0.7581955409);(241.1950664,1.128580394);(243.2107156,0.716974957);(295.242014,0.8492828696);(321.2576632,0.810879329);(361.2889616,0.8038255983);(387.3046108,0.7676563317);(427.3359092,0.721453804);(451.3359092,0.9508754115);(453.3515584,3.278178331);(454.3549647,1.269783294);(465.3515584,2.083444394);(466.3549633,0.8303319612);(467.3672076,4.023100383);(468.3706147,1.604565876);(493.3828568,1.10409005);(495.398506,0.7874547106);(520.4063306,1.393393254);(521.4141552,6.481665562);(522.4175629,2.881190712) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (69.07042529,1.571884183);(109.1017254,2.410054464);(111.1173755,1.796050284);(123.1173755,1.523296456);(135.1173755,2.305049076);(137.1330255,1.836761339);(175.1486756,2.43262879);(177.1643257,1.812293878);(189.1643257,1.543912037);(201.1643257,2.325896088);(203.1799757,1.836761339);(241.1956258,2.43262879);(243.2112759,1.812293878);(255.2112759,1.543912037);(281.2269259,1.550731537);(293.2269259,1.672413477);(331.242576,1.523840631);(333.2582261,3.157453281);(335.2738761,1.501894151);(347.2738761,1.550731537);(359.2738761,1.672413477);(397.2895262,1.523840631);(399.3051762,3.157453281);(401.3208263,1.501894151);(413.3208263,1.550731537);(425.3208263,1.672413477);(467.3677765,1.543912037);(481.3834266,1.550731537);(493.3834266,4.923373071);(495.3990766,4.514537201);(537.4460268,38.24821234) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (69.07042529,3.542950831);(107.0860754,2.814153359);(109.1017254,2.06674416);(123.1173755,3.141899897);(133.1017254,2.952794153);(135.1173755,3.262844039);(173.1330255,3.625347928);(175.1486756,2.267872038);(189.1643257,3.457573228);(199.1486756,4.049422927);(201.1643257,3.564876403);(239.1799757,3.625347928);(241.1956258,2.267872038);(255.2112759,3.457573228);(265.1956258,2.033741019);(281.2269259,3.280464026);(293.2269259,2.476176617);(331.242576,5.207984162);(333.2582261,3.914980559);(335.2738761,2.844384113);(347.2738761,3.280464026);(359.2738761,2.476176617);(397.2895262,5.207984162);(399.3051762,3.914980559);(401.3208263,2.844384113);(413.3208263,3.280464026);(425.3208263,2.476176617);(467.3677765,3.457573228);(481.3834266,3.280464026);(493.3834266,1.971893964);(537.4460268,3.954436008) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (53.03912516,3.718241511);(67.05477522,5.623697721);(69.07042529,5.105698241);(137.1330255,2.286920952);(173.1330255,2.427009232);(175.1486756,3.973579916);(177.1643257,2.213917854);(189.1643257,3.510872038);(199.1486756,2.256686643);(201.1643257,3.092479977);(203.1799757,2.286920952);(239.1799757,2.427009232);(241.1956258,3.973579916);(243.2112759,2.213917854);(255.2112759,3.510872038);(281.2269259,3.880469496);(319.242576,3.197581461);(321.2582261,3.214758475);(331.242576,2.269296906);(333.2582261,3.211651692);(345.2582261,2.146928896);(347.2738761,3.880469496);(385.2895262,3.197581461);(387.3051762,3.214758475);(397.2895262,2.269296906);(399.3051762,3.211651692);(413.3208263,3.880469496);(451.3364764,3.197581461);(453.3521264,3.214758475);(467.3677765,3.510872038);(481.3834266,3.880469496) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (107.0860754,0.1189800234);(109.1017254,0.2902015068);(111.1173755,0.2801253671);(135.1173755,0.1229161029);(137.1330255,0.2385368827);(175.1486756,0.2902015068);(177.1643257,0.2801253671);(201.1643257,0.1229161029);(203.1799757,0.2385368827);(241.1956258,0.2902015068);(243.2112759,0.2801253671);(267.2112759,0.1610407813);(269.2269259,0.2438351404);(293.2269259,0.1347279194);(295.242576,0.1199178641);(321.2582261,0.1404928844);(333.2582261,0.1504472663);(335.2738761,0.2876720577);(359.2738761,0.1347279194);(361.2895262,0.1199178641);(387.3051762,0.1404928844);(399.3051762,0.1504472663);(401.3208263,0.2876720577);(425.3208263,0.1347279194);(427.3364764,0.1199178641);(453.3521264,0.1404928844);(491.3677765,0.2535261929);(493.3834266,0.3590948044);(495.3990766,0.4741691633);(519.3990766,0.3924920857);(535.4303768,93.50132056) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (55.05477522,0.5882758447);(69.07042529,0.485599567);(109.1017254,0.482905997);(111.1173755,0.821977491);(123.1173755,0.5834450639);(135.1173755,0.7896544238);(137.1330255,0.9689377918);(175.1486756,0.482905997);(177.1643257,0.821977491);(189.1643257,0.5882758447);(201.1643257,0.7896544238);(203.1799757,0.9689377918);(241.1956258,0.482905997);(243.2112759,0.821977491);(255.2112759,0.5882758447);(267.2112759,0.5901971959);(269.2269259,0.7370824154);(281.2269259,0.4896202112);(333.2582261,0.860725606);(335.2738761,1.001607774);(347.2738761,0.4896202112);(399.3051762,0.860725606);(401.3208263,1.001607774);(413.3208263,0.4896202112);(425.3208263,0.4761263982);(467.3677765,0.5882758447);(491.3677765,0.6952279389);(493.3834266,2.216504006);(495.3990766,2.315236362);(519.3990766,1.164680349);(535.4303768,75.75743504) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (55.05477522,3.655585945);(107.0860754,2.378094379);(109.1017254,2.293034876);(111.1173755,2.109771175);(123.1173755,2.387282327);(135.1173755,2.769176583);(175.1486756,2.293034876);(177.1643257,2.109771175);(187.1486756,1.995300309);(189.1643257,3.655585945);(201.1643257,2.769176583);(241.1956258,2.293034876);(243.2112759,2.109771175);(255.2112759,3.655585945);(267.2112759,2.428634375);(293.2269259,2.351446131);(321.2582261,2.287813124);(331.242576,2.166855837);(333.2582261,5.165950505);(335.2738761,2.428547103);(359.2738761,2.351446131);(387.3051762,2.287813124);(397.2895262,2.166855837);(399.3051762,5.165950505);(401.3208263,2.428547103);(425.3208263,2.351446131);(453.3521264,2.287813124);(465.3521264,1.995300309);(467.3677765,3.655585945);(519.3990766,19.17244266);(535.4303768,2.833345886) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (69.06988,7.94);(69.06988,7.94);(81.06988,10.01);(81.06988,10.01);(83.08553,12.33);(83.08553,12.33);(105.06988,6.36);(123.11683,7.84);(149.13248,10.75);(189.16378,10.48);(201.16378,8.28);(267.21073,9.36);(267.21073,9.36);(267.21073,9.36);(267.21073,9.36);(269.22638,12.69);(271.24203,15.69);(321.25768,7.93);(333.25768,6.66);(333.25768,6.66);(335.27333,13.79);(337.28898,17.1);(387.30463,10.59);(387.30463,10.59);(397.28898,12.71);(397.28898,12.71);(401.32028,6.99);(403.33593,7.48);(425.32028,17.75);(425.32028,17.75);(427.33593,10.35);(453.35158,5.83);(465.35158,6.57);(467.36723,10.53);(469.38288,10.35);(481.38288,32.06);(493.38288,5.85);(495.39853,8.83);(521.41418,7.28);(521.41418,7.28);(521.41418,7.28);(521.41418,7.28);(537.44548,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (69.06988,35.41);(69.06988,35.41);(79.05423,23.4);(79.05423,23.4);(81.06988,37.18);(81.06988,37.18);(83.08553,49.56);(83.08553,49.56);(91.05423,27.31);(95.08553,24.79);(107.08553,19.2);(173.13248,24.48);(175.14813,19.04);(239.17943,32.9);(241.19508,27.35);(269.22638,33.88);(337.28898,20.65);(387.30463,23.7);(387.30463,23.7);(397.28898,21.98);(397.28898,21.98);(399.30463,32.03);(399.30463,32.03);(399.30463,32.03);(401.32028,51.43);(403.33593,38.7);(413.32028,22.41);(423.30463,32.74);(423.30463,32.74);(425.32028,53.25);(425.32028,53.25);(427.33593,100.0);(429.35158,33.77);(451.33593,24.88);(467.36723,24.56);(479.36723,22.92);(481.38288,30.39);(493.38288,38.18);(495.39853,85.24);(497.41418,36.75) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (69.06988,33.88);(69.06988,33.88);(81.06988,28.03);(81.06988,28.03);(91.05423,29.61);(103.05423,50.12);(111.11683,25.5);(175.14813,38.69);(197.13248,29.12);(197.13248,29.12);(199.14813,36.35);(199.14813,36.35);(215.17943,30.73);(223.14813,34.03);(223.14813,34.03);(269.22638,33.85);(275.17943,31.37);(281.22638,36.64);(315.21073,39.83);(315.21073,39.83);(333.25768,55.03);(333.25768,55.03);(335.27333,35.09);(337.28898,25.21);(345.25768,36.39);(411.30463,43.76);(413.32028,63.71);(423.30463,63.48);(423.30463,63.48);(425.32028,68.98);(425.32028,68.98);(451.33593,42.36);(453.35158,100.0);(465.35158,37.13);(469.38288,32.8);(479.36723,48.82);(481.38288,32.03);(493.38288,38.35);(521.41418,49.8);(521.41418,49.8);(521.41418,49.8);(521.41418,49.8) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (107.08662,3.13);(111.11792,1.59);(121.10227,1.78);(121.10227,1.78);(121.10227,1.78);(175.14922,1.64);(189.16487,2.01);(199.14922,1.62);(199.14922,1.62);(203.18052,4.02);(205.19617,2.01);(239.18052,1.65);(359.27442,1.64);(361.29007,1.89);(401.32137,3.34);(403.33702,1.61);(535.43093,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (107.08662,18.74);(109.10227,14.73);(121.10227,8.84);(121.10227,8.84);(121.10227,8.84);(133.10227,10.67);(133.10227,10.67);(135.11792,26.94);(137.13357,57.46);(149.13357,7.61);(199.14922,18.75);(199.14922,18.75);(201.16487,10.64);(203.18052,12.46);(295.24312,15.06);(297.25877,7.76);(321.25877,7.55);(331.24312,10.82);(333.25877,10.56);(335.27442,16.4);(337.29007,7.82);(359.27442,8.59);(361.29007,8.95);(397.29007,28.93);(399.30572,21.0);(399.30572,21.0);(401.32137,30.41);(403.33702,13.01);(413.32137,21.71);(427.33702,12.79);(429.35268,11.3);(467.36833,7.17);(519.39963,39.33);(519.39963,39.33);(519.39963,39.33);(519.39963,39.33);(533.41528,15.83);(535.43093,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (79.05532,18.51);(107.08662,24.35);(119.08662,78.71);(121.10227,38.97);(121.10227,38.97);(121.10227,38.97);(129.07097,18.43);(129.07097,18.43);(133.10227,17.0);(133.10227,17.0);(143.08662,43.12);(145.10227,66.16);(147.11792,24.67);(183.11792,24.06);(241.19617,16.97);(321.25877,62.05);(339.30572,16.79);(357.25877,19.05);(359.27442,35.72);(361.29007,39.51);(399.30572,41.02);(399.30572,41.02);(401.32137,32.64);(411.30572,20.63);(411.30572,20.63);(413.32137,25.59);(425.32137,39.42);(427.33702,27.53);(451.33702,71.47);(451.33702,71.47);(451.33702,71.47);(451.33702,71.47);(451.33702,71.47);(453.35268,78.17);(453.35268,78.17);(453.35268,78.17);(453.35268,78.17);(465.35268,18.84);(467.36833,100.0);(477.35268,26.39);(479.36833,48.24);(479.36833,48.24);(491.36833,16.99);(519.39963,74.53);(519.39963,74.53);(519.39963,74.53);(519.39963,74.53) |
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