Neurosporene
precursor
Showing entry for Neurosporene
Identification
- PhytoHub ID
- PHUB000459
- Name
- Neurosporene
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 538.904
- Monoisotopic Mass
- 538.453851868
- Chemical Formula
- C40H58
- IUPAC Name
- (6E,8E,10E,12E,14E,16E,18E,20E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,26,30-dodecaene
- InChI Key
- ATCICVFRSJQYDV-XILUKMICSA-N
- InChI Identifier
InChI=1S/C40H58/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/h11-12,15-17,19-22,25-31H,13-14,18,23-24,32H2,1-10H3/b12-11+,25-15+,26-16+,31-17+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+
- SMILES
CC(C)=CCC\C(C)=C\CC\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 Neurosporene
Calculated Properties
- Solubility (ALOGPS)
- 3.66e-04 g/l
- LogS (ALOGPS)
- -6.17
- LogP (ALOGPS)
- 9.28
- Hydrogen Acceptors
- 0
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 17
- Polar Surface Area
- 0.0
- Refractivity
- 196.6894
- Polarizability
- 74.17194331864812
- 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 | (41.03857442,1.682665618);(43.05422362,0.8892928609);(55.05422362,1.547811844);(67.05422362,1.952312389);(69.06987282,3.001914276);(109.1011712,1.594532359);(111.1168204,0.8427270204);(123.1168204,1.467586648);(135.1168204,1.852138014);(137.1324696,3.576505041);(151.1481188,0.8652396866);(175.1481188,0.8010233141);(177.163768,0.8626684508);(241.1950664,0.7574726272);(243.2107156,0.7572491013);(387.3046108,2.322649342);(388.308018,0.7675762886);(399.3046108,1.475966363);(401.32026,2.850059072);(402.323668,0.9746302045);(427.3359092,0.7879273222);(453.3515584,0.7580985847);(455.3672076,2.877995704);(456.3706162,1.115638411);(467.3672076,1.397953989);(469.3828568,2.699428578);(470.386266,1.077445025);(495.398506,0.7408147627);(522.4219798,0.9854036481);(523.4298044,4.598159792);(524.433214,2.045325792) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (69.07042529,1.585256528);(109.1017254,2.429925167);(111.1173755,1.810865232);(123.1173755,1.535782968);(135.1173755,2.324062565);(137.1330255,1.852103001);(175.1486756,2.45294747);(177.1643257,1.827431174);(189.1643257,1.556807657);(201.1643257,2.345323278);(203.1799757,1.852103001);(241.1956258,2.45294747);(243.2112759,1.827431174);(255.2112759,1.556807657);(283.242576,1.563684117);(295.242576,1.686382413);(331.242576,1.536568603);(333.2582261,1.536568603);(335.2738761,3.183826103);(337.2895262,1.514438814);(349.2895262,1.563684117);(361.2895262,1.686382413);(399.3051762,1.536568603);(401.3208263,3.183826103);(415.3364764,1.563684117);(427.3364764,1.686382413);(469.3834266,1.556807657);(483.3990766,1.563684117);(495.3990766,4.964495845);(497.4147267,4.552245149);(539.4616769,37.71097647) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (69.07042529,3.444979323);(107.0860754,2.725698935);(109.1017254,2.005898455);(123.1173755,3.049297791);(133.1017254,2.857421558);(135.1173755,3.166946345);(173.1330255,3.522296349);(175.1486756,2.20340711);(189.1643257,3.359290694);(199.1486756,3.934316891);(201.1643257,3.463543745);(239.1799757,3.522296349);(241.1956258,2.20340711);(255.2112759,3.359290694);(265.1956258,1.975931334);(283.242576,3.187215873);(295.242576,2.40579057);(331.242576,5.059945683);(333.2582261,5.059945683);(335.2738761,3.803696088);(337.2895262,2.76353166);(349.2895262,3.187215873);(361.2895262,2.40579057);(399.3051762,5.059945683);(401.3208263,3.803696088);(403.3364764,2.76353166);(415.3364764,3.187215873);(427.3364764,2.40579057);(469.3834266,3.359290694);(483.3990766,3.187215873);(539.4616769,3.566158878) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (53.03912516,3.706003437);(67.05477522,5.60404353);(69.07042529,5.086824785);(137.1330255,2.278174664);(173.1330255,2.417727178);(175.1486756,3.958383031);(177.1643257,2.205450764);(189.1643257,3.497444771);(199.1486756,2.248055986);(201.1643257,3.080652842);(203.1799757,2.278174664);(239.1799757,2.417727178);(241.1956258,3.958383031);(255.2112759,3.497444771);(283.242576,3.86562871);(321.2582261,3.185352367);(323.2738761,3.202463689);(331.242576,2.260618021);(333.2582261,2.260618021);(335.2738761,3.199368787);(349.2895262,3.86562871);(387.3051762,3.185352367);(389.3208263,3.202463689);(399.3051762,2.260618021);(401.3208263,3.199368787);(415.3364764,3.86562871);(453.3521264,3.185352367);(455.3677765,3.202463689);(469.3834266,3.497444771);(483.3990766,3.86562871);(523.4303768,2.461509954) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (109.1017254,0.2901738613);(111.1173755,0.2800986816);(137.1330255,0.2385141589);(175.1486756,0.2901738613);(177.1643257,0.2800986816);(179.1799757,0.2800986816);(201.1643257,0.1229043936);(203.1799757,0.2385141589);(205.1956258,0.2385141589);(241.1956258,0.2901738613);(243.2112759,0.2800986816);(245.2269259,0.2800986816);(267.2112759,0.16102544);(269.2269259,0.16102544);(271.242576,0.2438119119);(295.242576,0.1347150848);(323.2738761,0.1404795006);(335.2738761,0.1504329342);(337.2895262,0.2876446532);(361.2895262,0.1347150848);(389.3208263,0.1404795006);(401.3208263,0.1504329342);(403.3364764,0.2876446532);(427.3364764,0.1347150848);(455.3677765,0.1404795006);(493.3834266,0.2535020412);(495.3990766,0.359060596);(497.4147267,0.4741239926);(521.4147267,0.1327919457);(521.4147267,0.2596627501);(537.4460268,93.14379509) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (55.05477522,0.5888266537);(111.1173755,0.8227471174);(123.1173755,0.583929878);(135.1173755,0.7903937857);(137.1330255,0.9698450187);(177.1643257,0.8227471174);(179.1799757,0.8227471174);(189.1643257,0.5888266537);(191.1799757,0.5888266537);(201.1643257,0.7903937857);(203.1799757,0.9698450187);(205.1956258,0.9698450187);(243.2112759,0.8227471174);(245.2269259,0.8227471174);(255.2112759,0.5888266537);(257.2269259,0.5888266537);(267.2112759,0.5907498039);(269.2269259,0.5907498039);(271.242576,0.7377725536);(283.242576,0.4900786479);(335.2738761,0.8615315127);(337.2895262,1.00254559);(349.2895262,0.4900786479);(401.3208263,0.8615315127);(403.3364764,1.00254559);(469.3834266,0.5888266537);(493.3834266,0.6958788883);(495.3990766,2.218579342);(497.4147267,2.317404143);(521.4147267,0.7597318278);(537.4460268,74.65987412) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (55.05477522,3.609897322);(107.0860754,2.366833126);(109.1017254,2.26437583);(123.1173755,2.338984455);(135.1173755,2.734566574);(175.1486756,2.26437583);(189.1643257,3.609897322);(191.1799757,3.609897322);(201.1643257,2.734566574);(241.1956258,2.26437583);(255.2112759,3.609897322);(257.2269259,3.609897322);(267.2112759,2.398280565);(269.2269259,2.398280565);(295.242576,2.322057043);(323.2738761,2.259219341);(331.242576,2.139773815);(333.2582261,2.139773815);(335.2738761,5.101384887);(337.2895262,2.398194384);(361.2895262,2.322057043);(389.3208263,2.259219341);(399.3051762,2.139773815);(401.3208263,5.101384887);(403.3364764,2.398194384);(427.3364764,2.322057043);(455.3677765,2.259219341);(469.3834266,3.609897322);(521.4147267,7.1740753);(521.4147267,11.75874435);(537.4460268,2.480847926) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (69.06988,7.4);(69.06988,7.4);(81.06988,8.8);(81.06988,8.8);(83.08553,11.06);(83.08553,11.06);(107.08553,8.73);(123.11683,7.48);(151.14813,7.11);(191.17943,7.09);(203.17943,7.91);(267.21073,8.14);(267.21073,8.14);(267.21073,8.14);(267.21073,8.14);(267.21073,8.14);(269.22638,9.16);(271.24203,9.82);(331.24203,7.97);(331.24203,7.97);(333.25768,5.67);(333.25768,5.67);(335.27333,10.73);(337.28898,15.31);(361.28898,6.73);(387.30463,15.68);(387.30463,15.68);(387.30463,15.68);(401.32028,6.88);(401.32028,6.88);(401.32028,6.88);(403.33593,9.05);(427.33593,11.91);(427.33593,11.91);(453.35158,5.49);(455.36723,5.6);(467.36723,6.28);(469.38288,10.06);(471.39853,9.89);(483.39853,30.79);(495.39853,5.59);(497.41418,8.74);(523.42983,5.81);(523.42983,5.81);(523.42983,5.81);(523.42983,5.81);(539.46113,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (69.06988,32.52);(69.06988,32.52);(81.06988,22.22);(81.06988,22.22);(83.08553,19.14);(83.08553,19.14);(107.08553,23.33);(109.10118,17.6);(147.11683,17.97);(177.16378,19.47);(241.19508,24.26);(267.21073,17.26);(267.21073,17.26);(267.21073,17.26);(267.21073,17.26);(267.21073,17.26);(269.22638,30.7);(319.24203,25.32);(319.24203,25.32);(337.28898,17.59);(387.30463,16.86);(387.30463,16.86);(387.30463,16.86);(399.30463,20.55);(399.30463,20.55);(401.32028,28.99);(401.32028,28.99);(401.32028,28.99);(413.32028,30.59);(415.33593,25.41);(415.33593,25.41);(425.32028,32.86);(425.32028,32.86);(427.33593,43.37);(427.33593,43.37);(429.35158,100.0);(431.36723,41.79);(453.35158,23.78);(455.36723,18.16);(467.36723,17.38);(469.38288,23.48);(481.38288,21.94);(483.39853,29.14);(495.39853,36.5);(497.41418,84.17);(499.42983,36.39) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (69.06988,32.36);(69.06988,32.36);(105.06988,30.69);(105.06988,30.69);(135.11683,29.24);(135.11683,29.24);(149.13248,31.2);(197.13248,29.21);(197.13248,29.21);(199.14813,33.49);(199.14813,33.49);(223.14813,26.44);(269.22638,33.9);(281.22638,37.14);(315.21073,28.93);(315.21073,28.93);(333.25768,42.48);(333.25768,42.48);(335.27333,31.37);(337.28898,55.46);(341.22638,26.38);(341.22638,26.38);(345.25768,32.87);(345.25768,32.87);(347.27333,48.99);(357.25768,31.68);(357.25768,31.68);(387.30463,27.39);(387.30463,27.39);(387.30463,27.39);(401.32028,28.77);(401.32028,28.77);(401.32028,28.77);(413.32028,37.57);(415.33593,100.0);(415.33593,100.0);(425.32028,41.99);(425.32028,41.99);(453.35158,38.04);(455.36723,93.16);(467.36723,33.35);(471.39853,29.45);(481.38288,43.83);(483.39853,28.76);(495.39853,34.43);(523.42983,45.92);(523.42983,45.92);(523.42983,45.92);(523.42983,45.92) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (111.11792,1.96);(139.14922,2.11);(177.16487,2.01);(205.19617,3.27);(241.19617,3.11);(537.44658,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (111.11792,4.05);(123.11792,5.31);(137.13357,8.67);(139.14922,3.68);(151.14922,3.82);(177.16487,6.46);(201.16487,14.44);(203.18052,3.57);(205.19617,5.02);(245.22747,3.62);(271.24312,7.26);(281.22747,15.05);(293.22747,4.29);(295.24312,7.28);(297.25877,6.91);(321.25877,5.07);(333.25877,7.37);(335.27442,9.63);(347.27442,4.28);(359.27442,3.96);(361.29007,4.05);(399.30572,5.16);(401.32137,3.94);(401.32137,3.94);(415.33702,15.68);(429.35268,4.41);(431.36833,6.8);(469.38398,6.35);(521.41528,27.09);(521.41528,27.09);(521.41528,27.09);(521.41528,27.09);(535.43093,12.98);(537.44658,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (65.03967,27.63);(65.03967,27.63);(79.05532,38.48);(103.05532,39.88);(105.07097,16.79);(119.08662,47.4);(121.10227,32.24);(123.11792,22.98);(129.07097,23.95);(129.07097,23.95);(143.08662,52.59);(145.10227,41.31);(147.11792,22.85);(183.11792,18.23);(321.25877,36.55);(359.27442,32.7);(361.29007,36.75);(363.30572,26.31);(387.30572,21.62);(387.30572,21.62);(387.30572,21.62);(401.32137,56.91);(401.32137,56.91);(403.33702,32.27);(413.32137,22.6);(413.32137,22.6);(415.33702,45.01);(427.33702,22.8);(453.35268,65.12);(453.35268,65.12);(453.35268,65.12);(453.35268,65.12);(453.35268,65.12);(455.36833,100.0);(455.36833,100.0);(455.36833,100.0);(455.36833,100.0);(465.35268,23.38);(467.36833,17.84);(469.38398,96.43);(479.36833,24.9);(481.38398,48.33);(481.38398,48.33);(481.38398,48.33);(521.41528,69.8);(521.41528,69.8);(521.41528,69.8);(521.41528,69.8) |
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