Phytofluene
precursor
Showing entry for Phytofluene
Identification
- PhytoHub ID
- PHUB000458
- Name
- Phytofluene
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 542.936
- Monoisotopic Mass
- 542.485151996
- Chemical Formula
- C40H62
- IUPAC Name
- (6E,10E,12E,14E,16Z,18E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,14,16,18,22,26,30-decaene
- InChI Key
- OVSVTCFNLSGAMM-DGFSHVNOSA-N
- InChI Identifier
InChI=1S/C40H62/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/h11-12,15,19-22,25,27-30H,13-14,16-18,23-24,26,31-32H2,1-10H3/b12-11-,25-15+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+
- SMILES
CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\C=C/C=C(\C)/C=C/C=C(\C)CC\C=C(/C)CCC=C(C)C
- Structure
Structure for Phytofluene
Calculated Properties
- Solubility (ALOGPS)
- 3.55e-04 g/l
- LogS (ALOGPS)
- -6.19
- LogP (ALOGPS)
- 9.56
- Hydrogen Acceptors
- 0
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 19
- Polar Surface Area
- 0.0
- Refractivity
- 194.45620000000008
- Polarizability
- 74.00147569859226
- 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
- ["phytofluene"]
- 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 | (41.03857442,1.463028774);(43.05422362,0.7732142562);(55.05422362,1.345777343);(67.05422362,1.697478793);(69.06987282,3.27780814);(109.1011712,1.386399471);(111.1168204,0.7327266134);(123.1168204,1.276023871);(135.1168204,1.610380089);(137.1324696,3.109667025);(177.163768,1.305761049);(191.1794172,1.200777549);(203.1794172,1.514021375);(205.1950664,2.923517205);(323.2733124,2.132560525);(335.2733124,1.355011067);(337.2889616,2.616488462);(338.2923739,0.7467425341);(391.3359092,2.640796718);(392.3393216,0.8743005871);(403.3359092,1.282571103);(405.3515584,2.476617106);(406.3549714,0.8484110377);(459.398506,2.500907497);(460.401919,0.9709631157);(471.398506,1.2147894);(473.4141552,2.345740547);(474.4175687,0.9376822814);(526.4532782,0.9001298123);(527.4611028,4.212075528);(528.4645163,1.876117735) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (69.07042529,1.590427586);(109.1017254,2.471403933);(111.1173755,1.841766283);(123.1173755,1.562112397);(137.1330255,1.59011609);(177.1643257,2.494411242);(179.1799757,1.858321436);(191.1799757,1.583123392);(203.1799757,2.384967808);(205.1956258,1.883410307);(243.2112759,2.494411242);(245.2269259,1.858321436);(257.2269259,1.583123392);(285.2582261,1.59011609);(297.2582261,1.714888436);(299.2738761,1.477262668);(335.2738761,1.562542225);(337.2895262,3.237644394);(339.3051762,1.540038362);(351.3051762,1.59011609);(363.3051762,1.714888436);(365.3208263,1.477262668);(405.3521264,1.583123392);(419.3677765,1.59011609);(431.3677765,1.714888436);(433.3834266,1.477262668);(473.4147267,1.583123392);(487.4303768,1.59011609);(499.4303768,5.048413959);(501.4460268,4.62919472);(543.492977,39.68308534) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (69.07042529,3.456331787);(107.0860754,3.001831614);(109.1017254,2.204256726);(123.1173755,3.350956907);(137.1330255,3.498473318);(175.1486756,3.866277116);(177.1643257,2.41858766);(187.1486756,1.953128388);(191.1799757,3.687352638);(201.1643257,4.318534801);(203.1799757,3.801786844);(241.1956258,3.866277116);(243.2112759,2.41858766);(253.1956258,1.953128388);(257.2269259,3.687352638);(267.2112759,2.168897033);(285.2582261,3.498473318);(297.2582261,2.640735504);(335.2738761,5.554090362);(337.2895262,4.175157818);(339.3051762,3.033412909);(351.3051762,3.498473318);(363.3051762,2.640735504);(401.3208263,1.953128388);(405.3521264,3.687352638);(419.3677765,3.498473318);(431.3677765,2.640735504);(473.4147267,3.687352638);(487.4303768,3.498473318);(499.4303768,2.102939816);(543.492977,4.238705014) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (53.03912516,3.179897057);(67.05477522,5.062337189);(69.07042529,2.942261307);(137.1330255,3.946804274);(175.1486756,2.468497798);(177.1643257,4.041506372);(179.1799757,2.251763725);(191.1799757,3.570888723);(201.1643257,2.295263626);(203.1799757,3.145344449);(205.1956258,2.326014776);(241.1956258,2.468497798);(243.2112759,4.041506372);(245.2269259,2.251763725);(257.2269259,3.570888723);(283.242576,2.183629623);(285.2582261,3.946804274);(323.2738761,3.252242592);(325.2895262,3.26971324);(335.2738761,2.308089456);(337.2895262,3.266553347);(349.2895262,2.183629623);(351.3051762,3.946804274);(389.3208263,3.252242592);(391.3364764,3.26971324);(405.3521264,3.570888723);(419.3677765,3.946804274);(457.3834266,3.252242592);(459.3990766,3.26971324);(473.4147267,3.570888723);(487.4303768,3.946804274) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (107.0860754,0.1191308897);(109.1017254,0.2905694044);(111.1173755,0.2804804909);(175.1486756,0.1184993258);(177.1643257,0.2905694044);(179.1799757,0.2804804909);(203.1799757,0.1230719276);(205.1956258,0.2388392834);(241.1956258,0.1184993258);(243.2112759,0.2905694044);(245.2269259,0.2804804909);(247.242576,0.2804804909);(269.2269259,0.1612449377);(271.242576,0.1612449377);(273.2582261,0.2441442579);(297.2582261,0.1348987182);(299.2738761,0.1200698878);(325.2895262,0.1406709917);(337.2895262,0.150637993);(339.3051762,0.2880367486);(363.3051762,0.1348987182);(365.3208263,0.1200698878);(391.3364764,0.1406709917);(431.3677765,0.1348987182);(433.3834266,0.1200698878);(459.3990766,0.1406709917);(497.4147267,0.253847596);(499.4303768,0.3595500402);(501.4460268,0.4747702825);(525.4460268,0.3929896603);(541.477327,93.61494382) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (55.05477522,0.5941539573);(69.07042529,0.4904530269);(109.1017254,0.4877312433);(111.1173755,0.8301907745);(123.1173755,0.5892764679);(137.1330255,0.4945125467);(177.1643257,0.4877312433);(179.1799757,0.8301907745);(191.1799757,0.5941539573);(203.1799757,0.7975447319);(205.1956258,0.9786195177);(243.2112759,0.4877312433);(245.2269259,0.8301907745);(247.242576,0.8301907745);(257.2269259,0.5941539573);(259.242576,0.5941539573);(269.2269259,0.5960945069);(271.242576,0.5960945069);(273.2582261,0.7444474186);(285.2582261,0.4945125467);(337.2895262,0.8693260647);(339.3051762,1.011615941);(351.3051762,0.4945125467);(405.3521264,0.5941539573);(419.3677765,0.4945125467);(473.4147267,0.5941539573);(497.4147267,0.7021747279);(499.4303768,2.238651542);(501.4460268,2.338370441);(525.4460268,1.176317955);(541.477327,76.54408239) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (55.05477522,3.685808889);(107.0860754,2.405916765);(109.1017254,2.311992785);(111.1173755,2.127213932);(123.1173755,2.398858198);(177.1643257,2.311992785);(179.1799757,2.127213932);(191.1799757,3.685808889);(203.1799757,2.792071044);(243.2112759,2.311992785);(245.2269259,2.127213932);(247.242576,2.127213932);(257.2269259,3.685808889);(259.242576,3.685808889);(269.2269259,2.448713367);(271.242576,2.448713367);(297.2582261,2.370886961);(325.2895262,2.306727862);(335.2738761,2.184770547);(337.2895262,5.208660548);(339.3051762,2.448625374);(363.3051762,2.370886961);(391.3364764,2.306727862);(403.3364764,2.011796665);(405.3521264,3.685808889);(431.3677765,2.370886961);(459.3990766,2.306727862);(471.3990766,2.011796665);(473.4147267,3.685808889);(525.4460268,19.33095286);(541.477327,2.716592711) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (69.06988,7.39);(69.06988,7.39);(81.06988,12.39);(81.06988,12.39);(83.08553,10.19);(83.08553,10.19);(107.08553,10.07);(107.08553,10.07);(109.10118,4.48);(123.11683,7.44);(133.10118,5.31);(133.10118,5.31);(135.11683,7.46);(135.11683,7.46);(151.14813,7.06);(191.17943,10.71);(205.19508,13.17);(269.22638,7.89);(269.22638,7.89);(269.22638,7.89);(269.22638,7.89);(271.24203,9.73);(273.25768,11.43);(297.25768,10.38);(391.33593,12.15);(391.33593,12.15);(405.35158,6.75);(405.35158,6.75);(407.36723,5.38);(421.38288,5.82);(431.36723,11.22);(431.36723,11.22);(457.38288,5.45);(459.39853,5.59);(471.39853,6.23);(473.41418,5.27);(475.42983,9.81);(487.42983,27.97);(499.42983,5.55);(501.44548,8.85);(527.46113,5.94);(527.46113,5.94);(527.46113,5.94);(527.46113,5.94);(543.49243,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (69.06988,44.21);(69.06988,44.21);(81.06988,60.07);(81.06988,60.07);(83.08553,20.85);(83.08553,20.85);(135.11683,29.11);(135.11683,29.11);(147.11683,22.22);(177.16378,31.56);(205.19508,24.12);(243.21073,21.05);(245.22638,21.75);(269.22638,21.82);(269.22638,21.82);(269.22638,21.82);(269.22638,21.82);(271.24203,23.4);(319.24203,22.93);(319.24203,22.93);(319.24203,22.93);(349.28898,23.03);(349.28898,23.03);(361.28898,23.67);(361.28898,23.67);(405.35158,37.68);(405.35158,37.68);(417.35158,40.52);(419.36723,32.3);(429.35158,45.59);(429.35158,45.59);(431.36723,56.65);(431.36723,56.65);(433.38288,83.2);(435.39853,37.74);(457.38288,31.45);(459.39853,24.43);(471.39853,22.98);(473.41418,22.05);(485.41418,29.07);(487.42983,33.83);(499.42983,48.26);(501.44548,100.0);(503.46113,44.88) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (69.06988,44.99);(69.06988,44.99);(81.06988,43.81);(81.06988,43.81);(119.08553,48.27);(133.10118,46.46);(133.10118,46.46);(135.11683,46.67);(135.11683,46.67);(199.14813,80.48);(199.14813,80.48);(199.14813,80.48);(201.16378,33.85);(201.16378,33.85);(213.16378,43.45);(213.16378,43.45);(265.19508,30.74);(279.21073,42.48);(279.21073,42.48);(283.24203,34.53);(283.24203,34.53);(285.25768,46.7);(297.25768,31.71);(323.27333,40.65);(323.27333,40.65);(337.28898,45.42);(337.28898,45.42);(351.30463,56.44);(361.28898,40.48);(361.28898,40.48);(405.35158,30.2);(405.35158,30.2);(417.35158,38.63);(419.36723,98.64);(429.35158,46.31);(429.35158,46.31);(431.36723,40.71);(431.36723,40.71);(433.38288,31.48);(457.38288,39.12);(459.39853,100.0);(471.39853,34.3);(475.42983,30.29);(485.41418,45.07);(499.42983,35.42);(527.46113,46.09);(527.46113,46.09);(527.46113,46.09);(527.46113,46.09) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (205.19617,4.36);(541.47788,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (121.10227,3.23);(123.11792,5.23);(129.07097,2.71);(129.07097,2.71);(135.11792,3.01);(135.11792,3.01);(137.13357,3.74);(151.14922,3.52);(205.19617,4.66);(243.21182,3.17);(245.22747,3.7);(247.24312,3.4);(271.24312,7.04);(273.25877,5.61);(275.27442,2.79);(281.22747,2.77);(283.24312,13.94);(293.22747,5.42);(295.24312,3.67);(297.25877,5.41);(299.27442,4.89);(349.29007,3.13);(351.30572,3.78);(403.33702,2.99);(403.33702,2.99);(405.35268,3.71);(405.35268,3.71);(419.36833,6.82);(433.38398,5.54);(435.39963,5.1);(473.41528,5.93);(525.44658,24.68);(525.44658,24.68);(525.44658,24.68);(525.44658,24.68);(539.46223,11.27);(541.47788,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (65.03967,31.71);(65.03967,31.71);(79.05532,63.87);(103.05532,45.45);(105.07097,19.13);(119.08662,54.31);(121.10227,31.46);(123.11792,39.83);(129.07097,25.49);(129.07097,25.49);(131.08662,18.46);(131.08662,18.46);(143.08662,57.24);(145.10227,24.41);(147.11792,28.3);(337.29007,16.86);(343.33702,20.75);(361.29007,20.77);(363.30572,57.42);(391.33702,21.17);(391.33702,21.17);(403.33702,16.95);(403.33702,16.95);(405.35268,88.31);(405.35268,88.31);(407.36833,30.39);(409.38398,21.74);(411.39963,26.71);(417.35268,18.46);(417.35268,18.46);(431.36833,24.8);(457.38398,44.77);(457.38398,44.77);(457.38398,44.77);(457.38398,44.77);(457.38398,44.77);(457.38398,44.77);(459.39963,67.67);(459.39963,67.67);(459.39963,67.67);(473.41528,100.0);(483.39963,28.48);(485.41528,50.5);(485.41528,50.5);(485.41528,50.5);(525.44658,83.65);(525.44658,83.65);(525.44658,83.65);(525.44658,83.65) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Apricot | Fruit, Drupes | Publications | Show | |
| Carrot | Vegetables, Root vegetables | Publications | Show | |
| Grapefruit | Fruit, Citrus | Publications | Show | |
| Orange juice | Beverages, Non-alcoholic | Publications | Show | |
| Tomato | Vegetables, Fruit vegetables | Publications | Show | |
| tomato sauce | Vegetables, Fruit vegetables | 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