Carotene-gamma
precursor
Showing entry for Carotene-gamma
Identification
- PhytoHub ID
- PHUB000351
- Name
- Carotene-gamma
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- 472-93-5
- Average Mass
- 536.888
- Monoisotopic Mass
- 536.438201803
- Chemical Formula
- C40H56
- IUPAC Name
- 2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaen-1-yl]-1,3,3-trimethylcyclohex-1-ene
- InChI Key
- HRQKOYFGHJYEFS-BXOLYSJBSA-N
- InChI Identifier
InChI=1S/C40H56/c1-32(2)18-13-21-35(5)24-15-26-36(6)25-14-22-33(3)19-11-12-20-34(4)23-16-27-37(7)29-30-39-38(8)28-17-31-40(39,9)10/h11-12,14-16,18-20,22-27,29-30H,13,17,21,28,31H2,1-10H3/b12-11+,22-14+,23-16+,26-15+,30-29+,33-19+,34-20+,35-24+,36-25+,37-27+
- 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\C1=C(C)CCCC1(C)C
- Structure
Structure for Carotene-gamma
Calculated Properties
- Solubility (ALOGPS)
- 3.77e-04 g/l
- LogS (ALOGPS)
- -6.15
- LogP (ALOGPS)
- 9.59
- Hydrogen Acceptors
- 0
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 13
- Polar Surface Area
- 0.0
- Refractivity
- 194.70890000000009
- Polarizability
- 72.9993799708986
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- Not Available
- pKa (strongest acidic)
- Not Available
- Number of Rings
- 1
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- ChEBI
- 27740
- PubChem
- 5280791
- KNApSAcK
- C00000926
- MetaboLights
- MTBLC27740
- PeakForestCompound
- 000303
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
- ["Branched unsaturated hydrocarbons", "Cycloalkenes", "Unsaturated aliphatic hydrocarbons"]
- External Descriptor Annotations
- ["C40 isoprenoids (tetraterpenes)", "Carotenoids", "cyclic carotene"]
- Substituent Names
- ["Aliphatic homomonocyclic compound", "Branched unsaturated hydrocarbon", "Carotene", "Cyclic olefin", "Cycloalkene", "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 | (27.02292522,1.046222906);(41.03857442,1.648469527);(43.05422362,0.8712201436);(53.03857442,0.7644666871);(55.05422362,2.646301021);(67.05422362,2.097061617);(69.06987282,3.639515059);(83.08552202,0.8929960402);(109.1011712,0.8973289775);(175.1481188,0.784744461);(241.1950664,0.742078836);(293.2263648,0.7823514141);(295.242014,1.116863002);(319.242014,0.7659491156);(321.2576632,1.066359812);(361.2889616,1.057083691);(387.3046108,1.009518719);(451.3359092,1.040675907);(453.3515584,2.155510385);(454.3549647,0.8349244003);(465.3515584,1.755688244);(467.3672076,2.851454608);(468.3706147,1.137268854);(493.3828568,1.529883291);(495.398506,1.132130673);(507.398506,0.7736699251);(520.4063306,1.861381947);(521.4097373,0.8271309784);(521.4141552,9.69308254);(522.4175629,4.308710333);(523.4209732,0.9339508212) | |
| LC-MS/MS | LC-ESI-QTOF | positive | low | View Spectrum | (69.07,10.76);(81.07,29.78);(83.086,10.51);(93.07,18.47);(95.086,43.39);(105.07,17.68);(107.086,36.61);(109.102,36.98);(119.086,74.59);(120.092,16.15);(121.101,56.79);(122.107,7.82);(123.117,26.1);(131.087,11.83);(133.102,41.65);(135.118,27.0);(137.132,33.48);(143.086,16.99);(145.102,48.88);(146.105,10.89);(147.116,36.52);(149.133,21.31);(157.102,58.39);(158.107,13.41);(159.117,45.19);(160.123,12.85);(161.133,32.28);(163.149,9.96);(169.102,19.13);(170.108,7.59);(171.117,48.61);(172.121,7.16);(173.133,59.08);(174.137,10.97);(175.149,39.06);(176.154,9.09);(177.164,93.59);(178.168,12.12);(183.118,30.28);(184.123,7.88);(185.133,42.03);(186.139,9.77);(187.149,31.19);(188.154,7.57);(189.164,29.1);(195.118,19.99);(196.124,7.75);(197.132,30.87);(198.139,7.91);(199.149,41.51);(200.154,7.97);(201.164,17.99);(203.18,27.06);(207.118,10.84);(209.133,46.02);(210.137,11.81);(211.148,34.87);(212.152,7.9);(213.163,30.53);(214.17,9.0);(215.179,12.39);(221.133,17.91);(222.139,9.02);(223.148,24.48);(225.164,21.2);(227.179,14.98);(229.194,13.1);(233.132,8.36);(235.148,18.88);(236.154,7.13);(237.164,18.12);(239.18,17.48);(241.195,16.99);(243.211,19.32);(244.218,12.96);(247.149,10.93);(249.164,15.39);(251.18,21.66);(253.195,10.27);(254.202,9.24);(255.21,16.57);(261.164,14.45);(263.179,11.43);(265.195,13.95);(267.211,26.99);(268.216,8.66);(269.227,63.29);(270.231,16.63);(275.179,15.51);(277.196,17.35);(279.212,11.17);(281.226,18.66);(282.232,7.58);(289.195,10.48);(291.212,11.22);(293.228,11.0);(305.228,7.67);(307.243,12.59);(309.256,11.78);(317.227,9.41);(319.242,9.53);(320.247,8.11);(321.257,7.35);(329.227,8.06);(331.243,9.77);(333.259,17.31);(335.274,8.23);(343.241,7.64);(345.26,7.1);(346.265,11.92);(347.271,7.26);(350.297,21.86);(359.275,10.89);(361.29,7.43);(375.305,38.89);(376.308,13.68);(399.305,11.52);(444.376,45.15);(445.379,13.3);(454.359,7.21);(467.367,32.87);(468.37,10.12);(521.415,14.01);(535.431,41.1);(535.469,18.72);(536.438,100.0);(536.477,7.26);(537.338,11.19);(537.443,50.54);(538.443,10.84) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (69.07042529,1.799168174);(109.1017254,1.883897046);(111.1173755,1.403976956);(135.1173755,1.801862572);(137.1330255,1.436836905);(175.1486756,1.902964063);(177.1643257,1.417696829);(201.1643257,1.819470644);(203.1799757,1.436836905);(241.1956258,1.902964063);(243.2112759,1.417696829);(281.2269259,2.426170733);(293.2269259,2.616546149);(331.242576,2.384099022);(333.2582261,4.939939994);(347.2738761,2.426170733);(359.2738761,2.616546149);(361.2895262,2.253980996);(387.3051762,1.597561947);(397.2895262,4.018792336);(399.3051762,7.439145858);(401.3208263,3.689455258);(403.3364764,1.953699625);(413.3208263,2.369131299);(425.3208263,1.621683621);(427.3364764,1.688271953);(467.3677765,1.775967287);(481.3834266,1.709663908);(493.3834266,3.851389929);(495.3990766,5.127403129);(537.4460268,25.27100909) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (69.07042529,2.787636026);(107.0860754,1.833282108);(123.1173755,2.031577274);(133.1017254,1.885848688);(135.1173755,2.110536837);(173.1330255,2.354856755);(189.1643257,2.245878143);(199.1486756,2.630316076);(201.1643257,2.315577276);(239.1799757,2.354856755);(255.2112759,2.245878143);(281.2269259,4.261672549);(293.2269259,3.216817447);(319.242576,1.8921476);(331.242576,6.765726727);(333.2582261,5.085977181);(335.2738761,1.847579123);(335.2738761,1.847579123);(347.2738761,4.261672549);(357.2582261,2.365386374);(359.2738761,3.216817447);(361.2895262,1.914187557);(385.2895262,1.8921476);(397.2895262,10.72057714);(399.3051762,8.402901958);(401.3208263,4.150506347);(413.3208263,3.64249799);(425.3208263,2.149525201);(467.3677765,2.724483714);(481.3834266,2.674855526);(495.3990766,2.17069676) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (53.03912516,2.97249431);(67.05477522,4.251554067);(69.07042529,4.030621406);(175.1486756,2.541766953);(189.1643257,2.245788108);(201.1643257,1.978156618);(241.1956258,2.541766953);(255.2112759,2.245788108);(277.1956258,2.092807174);(281.2269259,4.964414626);(319.242576,4.090773084);(321.2582261,2.056374107);(321.2582261,2.056374107);(331.242576,2.903187555);(333.2582261,4.108773602);(345.2582261,2.746638061);(347.2738761,4.964414626);(385.2895262,4.090773084);(387.3051762,4.112748214);(397.2895262,5.057312467);(399.3051762,6.136861751);(401.3208263,3.908648908);(411.3051762,2.036589423);(413.3208263,3.488453952);(451.3364764,2.045386542);(453.3521264,2.847621682);(467.3677765,3.008045001);(479.3677765,2.982719812);(481.3834266,3.273454888);(493.3834266,2.004197137);(495.3990766,2.215493675) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (109.1017254,0.2838068297);(111.1173755,0.2739527208);(137.1330255,0.2322632463);(175.1486756,0.2838068297);(177.1643257,0.2739527208);(203.1799757,0.233280651);(241.1956258,0.2838068297);(243.2112759,0.2739527208);(267.2112759,0.3149843988);(269.2269259,0.47692432);(281.2269259,0.1995222622);(293.2269259,0.2635182986);(333.2582261,0.2942642314);(335.2738761,0.2813331177);(335.2738761,0.2813331177);(347.2738761,0.1995222622);(359.2738761,0.2635182986);(361.2895262,0.2345508761);(387.3051762,0.2747941632);(399.3051762,0.2814475915);(401.3208263,0.6105072998);(413.3208263,0.1509497663);(425.3208263,0.1942494265);(451.3364764,0.1864199976);(479.3677765,0.1864199976);(491.3677765,0.2581988192);(493.3834266,0.6307509614);(495.3990766,0.5279524039);(507.3990766,0.4373038665);(519.3990766,1.080200936);(535.4303768,90.23251104) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (55.05477522,0.7928548242);(111.1173755,0.7598532305);(135.1173755,0.7287214557);(137.1330255,0.8905528903);(177.1643257,0.7598532305);(201.1643257,0.7299731093);(203.1799757,0.8957064145);(243.2112759,0.7598532305);(255.2112759,0.5438145277);(267.2112759,1.09118133);(269.2269259,1.362748885);(281.2269259,0.9052303824);(293.2269259,0.8802824549);(331.242576,0.5545836918);(333.2582261,1.591345601);(335.2738761,0.9259072308);(335.2738761,0.9259072308);(347.2738761,0.9052303824);(359.2738761,0.8802824549);(361.2895262,0.6986820869);(387.3051762,0.7645675482);(397.2895262,0.6143526181);(399.3051762,1.651811801);(401.3208263,1.904759515);(413.3208263,0.6913136295);(425.3208263,0.8338151335);(491.3677765,0.7407341655);(493.3834266,2.948113299);(495.3990766,3.149039551);(519.3990766,2.439407631);(535.4303768,66.67952046) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (55.05477522,2.509112015);(107.0860754,1.544938928);(119.0860754,1.599267751);(121.1017254,1.727097889);(123.1173755,1.489297456);(189.1643257,2.327604419);(201.1643257,1.763205065);(255.2112759,2.327604419);(267.2112759,3.092746382);(269.2269259,1.7579052);(281.2269259,2.30605846);(293.2269259,2.994450951);(331.242576,2.759384294);(333.2582261,6.578583792);(335.2738761,1.546317623);(335.2738761,1.546317623);(345.2582261,2.268224686);(347.2738761,2.30605846);(359.2738761,2.994450951);(387.3051762,2.913417448);(397.2895262,2.813243591);(399.3051762,7.694274069);(401.3208263,3.545172145);(411.3051762,1.838744531);(413.3208263,1.974513075);(425.3208263,1.729261701);(463.3364764,1.482831888);(465.3521264,1.725886178);(467.3677765,2.327604419);(493.3834266,2.205119596);(519.3990766,24.31130499) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (107.08662,3.1);(121.10227,2.52);(121.10227,2.52);(121.10227,2.52);(175.14922,4.66);(199.14922,2.18);(203.18052,5.48);(205.19617,2.63);(239.18052,2.78);(243.21182,2.18);(269.22747,2.31);(269.22747,2.31);(331.24312,2.26);(331.24312,2.26);(331.24312,2.26);(333.25877,3.89);(333.25877,3.89);(335.27442,5.0);(335.27442,5.0);(337.29007,3.79);(337.29007,3.79);(359.27442,2.94);(361.29007,3.33);(361.29007,3.33);(401.32137,5.77);(401.32137,5.77);(403.33702,2.85);(427.33702,2.47);(535.43093,100.0);(535.43093,100.0);(535.43093,100.0);(535.43093,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (107.08662,53.58);(109.10227,57.98);(121.10227,27.87);(121.10227,27.87);(121.10227,27.87);(133.10227,17.98);(133.10227,17.98);(135.11792,62.59);(137.13357,79.29);(149.13357,16.26);(199.14922,41.09);(201.16487,29.93);(203.18052,18.73);(241.19617,24.89);(241.19617,24.89);(265.19617,16.73);(265.19617,16.73);(267.21182,26.56);(267.21182,26.56);(269.22747,21.37);(269.22747,21.37);(293.22747,38.67);(293.22747,38.67);(295.24312,45.01);(295.24312,45.01);(331.24312,15.95);(331.24312,15.95);(331.24312,15.95);(333.25877,52.12);(333.25877,52.12);(335.27442,29.83);(335.27442,29.83);(359.27442,26.09);(361.29007,16.17);(361.29007,16.17);(385.29007,15.09);(385.29007,15.09);(397.29007,27.2);(399.30572,82.69);(399.30572,82.69);(399.30572,82.69);(401.32137,65.13);(401.32137,65.13);(413.32137,27.54);(413.32137,27.54);(427.33702,18.5);(519.39963,37.88);(519.39963,37.88);(519.39963,37.88);(519.39963,37.88);(519.39963,37.88);(533.41528,37.88);(535.43093,100.0);(535.43093,100.0);(535.43093,100.0);(535.43093,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (65.03967,26.83);(65.03967,26.83);(67.05532,26.3);(79.05532,36.94);(103.05532,43.76);(105.07097,36.16);(119.08662,34.29);(121.10227,34.2);(121.10227,34.2);(121.10227,34.2);(129.07097,40.97);(129.07097,40.97);(145.10227,27.08);(199.14922,26.4);(267.21182,33.71);(267.21182,33.71);(321.25877,45.44);(333.25877,33.63);(333.25877,33.63);(345.25877,48.67);(345.25877,48.67);(345.25877,48.67);(357.25877,25.31);(359.27442,70.27);(361.29007,28.11);(361.29007,28.11);(385.29007,30.98);(385.29007,30.98);(399.30572,100.0);(399.30572,100.0);(399.30572,100.0);(401.32137,27.84);(401.32137,27.84);(411.30572,46.18);(411.30572,46.18);(413.32137,29.35);(413.32137,29.35);(425.32137,48.55);(437.32137,39.84);(451.33702,94.95);(451.33702,94.95);(451.33702,94.95);(451.33702,94.95);(453.35268,73.03);(453.35268,73.03);(453.35268,73.03);(465.35268,27.22);(479.36833,39.24);(479.36833,39.24);(479.36833,39.24);(519.39963,56.29);(519.39963,56.29);(519.39963,56.29);(519.39963,56.29);(519.39963,56.29);(533.41528,32.33) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (81.06988,25.04);(81.06988,25.04);(83.08553,18.8);(83.08553,18.8);(93.06988,12.77);(265.19508,16.18);(265.19508,16.18);(267.21073,18.48);(267.21073,18.48);(267.21073,18.48);(267.21073,18.48);(267.21073,18.48);(275.17943,14.57);(275.17943,14.57);(275.17943,14.57);(291.21073,27.3);(291.21073,27.3);(293.22638,24.03);(293.22638,24.03);(295.24203,14.78);(295.24203,14.78);(315.21073,17.39);(315.21073,17.39);(315.21073,17.39);(315.21073,17.39);(331.24203,12.27);(331.24203,12.27);(333.25768,14.65);(333.25768,14.65);(333.25768,14.65);(333.25768,14.65);(333.25768,14.65);(335.27333,27.09);(337.28898,18.41);(337.28898,18.41);(341.22638,21.5);(341.22638,21.5);(341.22638,21.5);(341.22638,21.5);(341.22638,21.5);(357.25768,26.48);(357.25768,26.48);(357.25768,26.48);(359.27333,16.05);(359.27333,16.05);(387.30463,19.64);(387.30463,19.64);(387.30463,19.64);(397.28898,16.66);(397.28898,16.66);(399.30463,17.99);(399.30463,17.99);(399.30463,17.99);(399.30463,17.99);(399.30463,17.99);(403.33593,15.37);(403.33593,15.37);(413.32028,13.32);(413.32028,13.32);(415.33593,14.09);(415.33593,14.09);(427.33593,13.22);(427.33593,13.22);(453.35158,14.72);(453.35158,14.72);(467.36723,12.37);(467.36723,12.37);(481.38288,44.45);(481.38288,44.45);(481.38288,44.45);(495.39853,24.74);(495.39853,24.74);(521.41418,17.04);(521.41418,17.04);(521.41418,17.04);(521.41418,17.04);(521.41418,17.04);(521.41418,17.04);(521.41418,17.04);(537.44548,100.0);(537.44548,100.0);(537.44548,100.0);(537.44548,100.0);(537.44548,100.0);(537.44548,100.0);(537.44548,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (69.06988,36.4);(69.06988,36.4);(79.05423,37.17);(79.05423,37.17);(81.06988,81.82);(81.06988,81.82);(83.08553,72.07);(83.08553,72.07);(91.05423,40.0);(93.06988,41.53);(95.08553,43.53);(119.08553,29.45);(119.08553,29.45);(119.08553,29.45);(173.13248,28.94);(175.14813,26.97);(239.17943,43.11);(241.19508,38.74);(243.21073,26.38);(269.22638,25.47);(269.22638,25.47);(315.21073,52.26);(315.21073,52.26);(315.21073,52.26);(315.21073,52.26);(333.25768,29.27);(333.25768,29.27);(333.25768,29.27);(333.25768,29.27);(333.25768,29.27);(361.28898,29.26);(387.30463,29.96);(387.30463,29.96);(387.30463,29.96);(399.30463,51.5);(399.30463,51.5);(399.30463,51.5);(399.30463,51.5);(399.30463,51.5);(401.32028,48.7);(401.32028,48.7);(403.33593,44.06);(403.33593,44.06);(413.32028,26.78);(413.32028,26.78);(423.30463,26.62);(423.30463,26.62);(427.33593,100.0);(427.33593,100.0);(429.35158,28.21);(429.35158,28.21);(451.33593,27.04);(451.33593,27.04);(453.35158,29.94);(453.35158,29.94);(481.38288,42.04);(481.38288,42.04);(481.38288,42.04);(493.38288,31.96);(493.38288,31.96);(495.39853,38.41);(495.39853,38.41) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (41.03858,40.58);(43.05423,44.66);(69.06988,99.28);(69.06988,99.28);(81.06988,67.8);(81.06988,67.8);(91.05423,51.3);(93.06988,42.89);(103.05423,92.73);(105.06988,59.14);(105.06988,59.14);(131.08553,72.74);(131.08553,72.74);(133.10118,42.54);(133.10118,42.54);(159.11683,33.95);(159.11683,33.95);(175.14813,62.58);(223.14813,34.19);(223.14813,34.19);(251.17943,34.24);(251.17943,34.24);(251.17943,34.24);(315.21073,62.0);(315.21073,62.0);(315.21073,62.0);(315.21073,62.0);(329.22638,58.84);(329.22638,58.84);(329.22638,58.84);(333.25768,49.94);(333.25768,49.94);(333.25768,49.94);(333.25768,49.94);(333.25768,49.94);(335.27333,58.76);(347.27333,61.5);(347.27333,61.5);(383.27333,44.14);(387.30463,46.93);(387.30463,46.93);(387.30463,46.93);(411.30463,63.25);(411.30463,63.25);(413.32028,98.91);(413.32028,98.91);(423.30463,38.83);(423.30463,38.83);(425.32028,47.27);(425.32028,47.27);(427.33593,41.93);(427.33593,41.93);(451.33593,37.44);(451.33593,37.44);(453.35158,100.0);(453.35158,100.0);(463.33593,48.72);(463.33593,48.72);(521.41418,88.38);(521.41418,88.38);(521.41418,88.38);(521.41418,88.38);(521.41418,88.38);(521.41418,88.38);(521.41418,88.38) |
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 | |
| Common persimmon | Fruit, Tropical fruits | Publications | Show | |
| Corn | Cereals and cereal products | Publications | Show | |
| Tomato | 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