Phytoene
precursor
Showing entry for Phytoene
Identification
- PhytoHub ID
- PHUB000457
- Name
- Phytoene
- Systematic Name
- Not Available
- Synonyms
- Phytoene (15-Z-)
- CAS Number
- Not Available
- Average Mass
- 544.952
- Monoisotopic Mass
- 544.500802061
- Chemical Formula
- C40H64
- IUPAC Name
- (6E,10E,14E,16Z,18E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,14,16,18,22,26,30-nonaene
- InChI Key
- YVLPJIGOMTXXLP-BHLJUDRVSA-N
- InChI Identifier
InChI=1S/C40H64/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/h11-12,19-22,27-30H,13-18,23-26,31-32H2,1-10H3/b12-11-,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)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C
- Structure
Structure for Phytoene
Calculated Properties
- Solubility (ALOGPS)
- 3.17e-04 g/l
- LogS (ALOGPS)
- -6.23
- LogP (ALOGPS)
- 9.60
- Hydrogen Acceptors
- 0
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 20
- Polar Surface Area
- 0.0
- Refractivity
- 193.33960000000008
- Polarizability
- 74.47233693728761
- 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)", "Carotenoids", "phytoene"]
- 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 LC-MS/MS | Not Available | Positive | low | View Spectrum | (69.07042529,1.629519427);(109.1017254,2.532590775);(111.1173755,1.887353512);(123.1173755,1.600908522);(137.1330255,1.629206123);(175.1486756,1.235196733);(177.1643257,2.555731682);(179.1799757,1.904004796);(191.1799757,1.622041523);(205.1956258,1.629206123);(243.2112759,1.235196733);(245.2269259,2.555731682);(247.242576,1.904004796);(259.242576,1.622041523);(285.2582261,1.629206123);(297.2582261,1.757045763);(299.2738761,1.51357841);(339.3051762,1.622041523);(353.3208263,1.629206123);(365.3208263,1.757045763);(367.3364764,1.51357841);(407.3677765,1.622041523);(421.3834266,1.629206123);(433.3834266,1.757045763);(435.3990766,1.51357841);(475.4303768,1.622041523);(489.4460268,1.629206123);(501.4460268,5.172519782);(503.4616769,4.742994822);(505.477327,1.261717585);(545.5086271,42.08521228) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (69.07042529,3.737395276);(107.0860754,3.256613203);(109.1017254,2.385921184);(123.1173755,3.627263263);(137.1330255,3.782413532);(175.1486756,4.18006872);(177.1643257,2.614883083);(187.1486756,2.111646588);(191.1799757,3.986622521);(205.1956258,3.782413532);(243.2112759,4.18006872);(245.2269259,2.614883083);(255.2112759,2.111646588);(259.242576,3.986622521);(269.2269259,2.34492727);(285.2582261,3.782413532);(295.242576,2.099379839);(297.2582261,2.855060708);(335.2738761,2.111646588);(339.3051762,3.986622521);(353.3208263,3.782413532);(363.3051762,2.099379839);(365.3208263,2.855060708);(403.3364764,2.111646588);(407.3677765,3.986622521);(421.3834266,3.782413532);(433.3834266,2.855060708);(475.4303768,3.986622521);(489.4460268,3.782413532);(501.4460268,2.273616889);(545.5086271,4.946237358) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (53.03912516,3.155933157);(67.05477522,5.024912242);(69.07042529,2.921398893);(135.1173755,2.167898792);(137.1330255,3.918371563);(175.1486756,2.450714782);(177.1643257,4.012391429);(179.1799757,2.235542057);(191.1799757,3.545164102);(205.1956258,3.918371563);(243.2112759,2.450714782);(245.2269259,4.012391429);(247.242576,2.235542057);(259.242576,3.545164102);(283.242576,2.167898792);(285.2582261,3.918371563);(323.2738761,3.228813492);(325.2895262,3.246158282);(339.3051762,3.545164102);(351.3051762,2.167898792);(353.3208263,3.918371563);(391.3364764,3.228813492);(393.3521264,3.246158282);(407.3677765,3.545164102);(419.3677765,2.167898792);(421.3834266,3.918371563);(459.3990766,3.228813492);(461.4147267,3.246158282);(475.4303768,3.545164102);(487.4303768,2.167898792);(489.4460268,3.918371563) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (55.05477522,0.1130234445);(107.0860754,0.1194275749);(109.1017254,0.2912980183);(111.1173755,0.2811838064);(175.1486756,0.1187964674);(177.1643257,0.2912980183);(179.1799757,0.2811838064);(191.1799757,0.1130234445);(243.2112759,0.1187964674);(245.2269259,0.2912980183);(247.242576,0.2811838064);(259.242576,0.1130234445);(271.242576,0.1616492656);(273.2582261,0.2447564589);(297.2582261,0.1352369819);(299.2738761,0.1203709676);(325.2895262,0.1410237295);(339.3051762,0.1130234445);(365.3208263,0.1352369819);(367.3364764,0.1203709676);(393.3521264,0.1410237295);(407.3677765,0.1130234445);(433.3834266,0.1352369819);(435.3990766,0.1203709676);(461.4147267,0.1410237295);(475.4303768,0.1130234445);(499.4303768,0.2544841286);(501.4460268,0.3604516256);(503.4616769,0.4759607871);(527.4616769,0.3939750968);(543.492977,94.16622095) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (55.05477522,0.6013465996);(69.07042529,0.4964396959);(109.1017254,0.4936355654);(111.1173755,0.8402408047);(123.1173755,0.5964694159);(137.1330255,0.5004989611);(177.1643257,0.4936355654);(179.1799757,0.8402408047);(191.1799757,0.6013465996);(205.1956258,0.5004989611);(245.2269259,0.4936355654);(247.242576,0.8402408047);(259.242576,0.6013465996);(271.242576,0.6033106409);(273.2582261,0.7534594666);(285.2582261,0.5004989611);(297.2582261,0.4867053324);(339.3051762,0.6013465996);(353.3208263,0.5004989611);(365.3208263,0.4867053324);(393.3521264,0.4227269334);(407.3677765,0.6013465996);(421.3834266,0.5004989611);(433.3834266,0.4867053324);(461.4147267,0.4227269334);(475.4303768,0.6013465996);(499.4303768,0.7106750358);(501.4460268,2.265751958);(503.4616769,2.366678024);(527.4616769,1.190558093);(543.492977,78.59888429) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (55.05477522,3.885013262);(107.0860754,2.522373912);(109.1017254,2.436947466);(111.1173755,2.242181997);(119.0860754,2.010155933);(121.1017254,2.120526853);(123.1173755,2.542081412);(177.1643257,2.436947466);(179.1799757,2.242181997);(189.1643257,2.120526853);(191.1799757,3.885013262);(245.2269259,2.436947466);(247.242576,2.242181997);(257.2269259,2.120526853);(259.242576,3.885013262);(271.242576,2.58105729);(297.2582261,2.499024654);(325.2895262,2.431397992);(335.2738761,2.010155933);(337.2895262,2.120526853);(339.3051762,3.885013262);(365.3208263,2.499024654);(393.3521264,2.431397992);(405.3521264,2.120526853);(407.3677765,3.885013262);(433.3834266,2.499024654);(461.4147267,2.431397992);(473.4147267,2.120526853);(475.4303768,3.885013262);(527.4616769,20.37571955);(543.492977,3.096558955) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (543.49353,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (121.10227,3.15);(123.11792,5.28);(129.07097,3.04);(129.07097,3.04);(131.08662,2.37);(131.08662,2.37);(135.11792,2.92);(135.11792,2.92);(137.13357,3.61);(151.14922,3.44);(189.16487,2.4);(243.21182,5.4);(247.24312,4.05);(269.22747,2.8);(269.22747,2.8);(269.22747,2.8);(273.25877,3.99);(273.25877,3.99);(275.27442,3.63);(283.24312,2.69);(285.25877,12.39);(295.24312,4.3);(297.25877,3.47);(299.27442,4.49);(325.29007,2.85);(325.29007,2.85);(353.32137,3.67);(393.35268,2.76);(393.35268,2.76);(405.35268,2.87);(405.35268,2.87);(407.36833,3.75);(407.36833,3.75);(421.38398,6.42);(435.39963,5.3);(437.41528,4.85);(475.43093,5.55);(527.46223,23.32);(527.46223,23.32);(527.46223,23.32);(527.46223,23.32);(541.47788,10.92);(543.49353,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (65.03967,32.15);(65.03967,32.15);(79.05532,26.2);(103.05532,21.43);(105.07097,17.23);(119.08662,32.7);(121.10227,22.61);(123.11792,27.63);(129.07097,18.81);(129.07097,18.81);(131.08662,16.74);(131.08662,16.74);(143.08662,19.59);(145.10227,17.59);(147.11792,24.68);(339.30572,14.98);(363.30572,22.17);(367.33702,14.01);(393.35268,19.68);(393.35268,19.68);(405.35268,16.24);(405.35268,16.24);(407.36833,100.0);(407.36833,100.0);(409.38398,32.41);(419.36833,23.08);(419.36833,23.08);(421.38398,15.91);(433.38398,22.88);(435.39963,13.52);(457.38398,14.49);(459.39963,68.38);(459.39963,68.38);(459.39963,68.38);(459.39963,68.38);(459.39963,68.38);(459.39963,68.38);(461.41528,65.12);(461.41528,65.12);(461.41528,65.12);(475.43093,83.84);(485.41528,25.82);(487.43093,39.39);(487.43093,39.39);(487.43093,39.39);(487.43093,39.39);(527.46223,60.5);(527.46223,60.5);(527.46223,60.5);(527.46223,60.5) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (69.06988,7.49);(69.06988,7.49);(81.06988,12.67);(81.06988,12.67);(83.08553,10.34);(83.08553,10.34);(107.08553,10.25);(123.11683,7.7);(123.11683,7.7);(133.10118,6.74);(133.10118,6.74);(133.10118,6.74);(133.10118,6.74);(135.11683,10.16);(135.11683,10.16);(151.14813,6.54);(191.17943,10.8);(205.19508,7.41);(245.22638,5.62);(269.22638,5.87);(269.22638,5.87);(271.24203,11.05);(271.24203,11.05);(273.25768,6.73);(275.27333,11.59);(297.25768,9.27);(297.25768,9.27);(299.27333,10.52);(393.35158,12.33);(393.35158,12.33);(407.36723,6.81);(407.36723,6.81);(409.38288,5.44);(423.39853,5.89);(433.38288,11.48);(433.38288,11.48);(459.39853,5.53);(461.41418,5.66);(473.41418,6.32);(477.44548,9.95);(489.44548,28.39);(501.44548,5.62);(503.46113,9.11);(545.50808,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (69.06988,40.16);(69.06988,40.16);(81.06988,48.21);(81.06988,48.21);(83.08553,18.93);(83.08553,18.93);(95.08553,20.32);(135.11683,23.84);(135.11683,23.84);(147.11683,38.22);(177.16378,28.68);(243.21073,17.99);(253.19508,17.23);(253.19508,17.23);(253.19508,17.23);(271.24203,20.36);(271.24203,20.36);(351.30463,25.02);(351.30463,25.02);(363.30463,21.49);(363.30463,21.49);(407.36723,37.66);(407.36723,37.66);(409.38288,19.09);(419.36723,36.84);(421.38288,29.33);(431.36723,43.45);(431.36723,43.45);(433.38288,53.47);(433.38288,53.47);(435.39853,100.0);(437.41418,36.65);(459.39853,28.58);(461.41418,22.19);(473.41418,20.88);(475.42983,20.72);(477.44548,18.86);(487.42983,26.43);(489.44548,32.01);(501.44548,43.86);(503.46113,84.35);(505.47678,35.6) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (69.06988,44.99);(69.06988,44.99);(81.06988,43.22);(81.06988,43.22);(119.08553,38.0);(133.10118,81.22);(133.10118,81.22);(133.10118,81.22);(133.10118,81.22);(135.11683,70.01);(135.11683,70.01);(147.11683,32.12);(199.14813,32.1);(199.14813,32.1);(201.16378,42.95);(201.16378,42.95);(203.17943,27.83);(203.17943,27.83);(281.22638,26.44);(285.25768,42.39);(285.25768,42.39);(299.27333,31.71);(325.28898,46.45);(325.28898,46.45);(325.28898,46.45);(337.28898,58.64);(337.28898,58.64);(339.30463,41.27);(353.32028,51.91);(363.30463,40.48);(363.30463,40.48);(407.36723,30.07);(407.36723,30.07);(419.36723,38.64);(421.38288,98.64);(431.36723,46.54);(431.36723,46.54);(433.38288,46.02);(433.38288,46.02);(435.39853,33.92);(459.39853,39.13);(461.41418,100.0);(473.41418,34.3);(477.44548,30.3);(487.42983,45.08);(501.44548,35.42);(529.47678,46.66);(529.47678,46.66);(529.47678,46.66);(529.47678,46.66) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Apricot | Fruit, Drupes | Publications | Show | |
| Bell pepper (Capsicum annuum, mild varieties) | Vegetables, Fruit vegetables | Publications | Show | |
| Carrot | Vegetables, Root vegetables | Publications | Show | |
| Grapefruit | Fruit, Citrus | Publications | Show | |
| Orange juice | Beverages, Non-alcoholic | Publications | Show | |
| Sweet orange | Fruit, Citrus | Publications | Show | |
| Tomato | Vegetables, Fruit vegetables | Publications | Show | |
| Watermelon | Vegetables, Gourds | 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