Lutein
precursor
Showing entry for Lutein
Identification
- PhytoHub ID
- PHUB000361
- Name
- Lutein
- Systematic Name
- Not Available
- Synonyms
- (3R,3'R,6S)-4,5-DIDEHYDRO-5,6-DIHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL
- Xanthophyll
- β,ε-Carotene-3,3'-diol
- CAS Number
- 127-40-2
- Average Mass
- 568.886
- Monoisotopic Mass
- 568.428031043
- Chemical Formula
- C40H56O2
- IUPAC Name
- (4R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-2-en-1-ol
- InChI Key
- KBPHJBAIARWVSC-RTIVXWJOSA-N
- InChI Identifier
InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-25,35-37,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35?,36-,37+/m1/s1
- SMILES
C\C(\C=C\C=C(/C)\C=C\[C@H]1C(C)=CC(O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C
- Structure
Structure for Lutein
Calculated Properties
- Solubility (ALOGPS)
- 7.32e-04 g/l
- LogS (ALOGPS)
- -5.89
- LogP (ALOGPS)
- 8.29
- Hydrogen Acceptors
- 2
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 10
- Polar Surface Area
- 40.46
- Refractivity
- 195.0634
- Polarizability
- 73.23043032143329
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -0.9139435291721482
- pKa (strongest acidic)
- 18.21727233987641
- Number of Rings
- 2
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- ChEBI
- 28838
- PubChem
- 5281243
- Chemistry Dashboard
- DTXSID8046749
- MetaboLights
- MTBLC28838
- FooDB (Compounds)
- FDB015471
- Exposome Explorer
- 88
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
- Xanthophylls
- Alternative Parent Names
- ["Hydrocarbon derivatives", "Secondary alcohols"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["Alcohol", "Aliphatic homomonocyclic compound", "Hydrocarbon derivative", "Organic oxygen compound", "Organooxygen compound", "Secondary alcohol", "Xanthophyll"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (40.03074982,0.8451101653);(41.03857442,0.727437615);(55.05422362,0.7180535814);(57.03348852,0.9409115524);(85.06478692,1.611180971);(191.1430329,0.9638400128);(257.1899805,0.9115268399);(427.2995249,0.7486042171);(467.3308233,1.503087673);(483.3621217,1.123915275);(497.3777709,1.006572699);(509.3777709,1.684390506);(510.3855955,0.81141628);(511.3570358,1.043952501);(511.3934201,0.7176679275);(522.3855955,0.9586314133);(523.3934201,3.170163149);(524.3968279,1.373932491);(524.4012447,2.524769881);(525.4046534,1.094601122);(525.4090693,1.055550727);(537.4090693,1.601382351);(538.4168939,1.789280397);(539.4203032,0.796299323);(550.4168939,1.778216064);(551.4203019,0.8112804674);(551.4247185,1.669919859);(552.3961588,1.044520493);(552.4281275,0.7621227134);(553.4039834,5.384141414);(554.4073925,2.397362993) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (27.02292522,0.8701358372);(39.02292522,0.8692231884);(40.03074982,0.5924853729);(55.05422362,0.8224287537);(56.06204822,0.5599807087);(69.03348852,1.004935719);(73.04679982,2.693978816);(89.04171392,1.104941032);(90.04953852,0.5889007711);(137.0960853,0.6506378891);(139.1117345,1.265603168);(143.0886615,0.7805764384);(157.1043107,0.834971227);(523.3934201,0.8657311749);(541.3859963,1.089994011);(551.4247185,0.7258653656);(583.3965596,0.7830968342);(583.4329439,0.970649844);(595.4329439,0.7961219223);(597.4122088,0.5964140414);(597.4485931,0.7651358688);(599.427858,0.5663112779);(622.4564177,1.282304456);(623.4594698,0.6945589246);(623.4642423,1.616609922);(624.4356826,1.222678595);(624.4672953,0.8758776737);(625.4387273,0.6486676025);(625.4435072,8.417777056);(626.4465529,4.467145618);(627.4478166,1.469659279) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (57.07042529,1.557641664);(133.1017254,1.07502427);(135.1173755,0.9216384654);(151.1122901,4.215999075);(153.1279402,2.199721228);(155.1435902,0.8937368778);(191.1435902,1.644602369);(193.1592403,1.054436981);(215.1435902,0.9211677634);(217.1592403,1.334055274);(219.1748904,1.068672749);(257.1905404,1.644602369);(259.2061905,1.054436981);(297.2218405,0.9372312348);(309.2218405,0.9592397661);(311.2374906,1.078967724);(347.2374906,1.226146217);(349.2531407,1.811008335);(363.2687907,0.9372312348);(375.2687907,0.9592397661);(377.2844408,1.078967724);(397.2895262,1.113979023);(399.3051762,0.9216384654);(413.2844408,2.90759737);(415.3000909,4.294520612);(417.3157409,2.199721228);(441.3157409,1.010843604);(499.3939913,0.9910168445);(533.4147267,10.13478887);(551.4252914,23.02823813);(569.4358561,24.82388778) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (133.1017254,5.18953098);(135.1173755,2.335354921);(151.1122901,5.137197803);(153.1279402,2.912133251);(171.1173755,2.317342799);(187.1486756,1.926987808);(197.1330255,2.678577025);(199.1486756,2.177475501);(215.1435902,2.185275409);(237.1643257,2.398063586);(253.1956258,1.926987808);(297.2218405,2.111958066);(329.2269259,3.444932025);(331.242576,2.391323931);(347.2374906,2.810494217);(351.2687907,2.043733448);(363.2687907,2.111958066);(373.2531407,1.999678838);(395.2738761,7.4723459);(397.2895262,5.510426244);(399.3051762,2.335354921);(413.2844408,6.096197194);(415.3000909,5.325440274);(417.3157409,2.912133251);(423.3051762,2.037649536);(441.3157409,1.969245286);(443.331391,2.407769417);(523.3939913,2.019214597);(533.4147267,4.232605328);(551.4252914,5.656815398);(569.4358561,3.925797174) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (57.07042529,6.24872257);(65.03912516,2.544502833);(121.1017254,2.358898595);(135.1173755,4.707588964);(173.1330255,2.876463312);(187.1486756,3.176618722);(199.1486756,2.238637547);(201.1643257,2.616133294);(239.1799757,2.876463312);(253.1956258,3.176618722);(277.1956258,2.302574952);(279.2112759,3.511028575);(317.2269259,3.073091134);(319.242576,3.32993652);(331.242576,2.324905616);(343.242576,2.302574952);(345.2582261,3.511028575);(383.2738761,3.073091134);(385.2895262,3.32993652);(395.2738761,4.016692572);(397.2895262,4.620049609);(399.3051762,4.707588964);(413.2844408,2.895282641);(415.3000909,3.205842562);(421.2895262,2.407032018);(423.3051762,4.353475026);(425.3208263,3.77072796);(441.3157409,3.020867028);(521.4147267,2.986936964);(523.3939913,2.148137093);(537.4096413,2.288551712) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (17.00273965,0.2033118986);(55.05477522,0.1612693561);(121.1017254,0.2640983566);(139.1122901,0.6132412297);(151.1122901,0.1197177039);(153.1279402,0.2606666512);(191.1435902,0.2555237183);(193.1592403,0.2169378469);(219.1748904,0.2100327868);(257.1905404,0.2555237183);(259.2061905,0.2169378469);(283.2061905,0.1417971246);(285.2218405,0.2146979263);(349.2531407,0.1311413966);(351.2687907,0.2227822401);(375.2687907,0.1186285326);(411.3051762,0.2560821228);(415.3000909,0.1197177039);(417.3157409,0.2606666512);(427.3000909,0.3012027203);(429.3157409,0.5913105804);(511.3576057,0.1826123034);(523.3939913,0.174239916);(525.4096413,0.2061812211);(531.3990766,2.013668646);(533.3783412,0.2843768969);(535.3939913,0.2282415816);(537.4096413,1.065743372);(549.4096413,11.77337293);(551.3889059,0.5550762779);(567.420206,78.38119874) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (17.00273965,0.4315203599);(121.1017254,0.8268003467);(139.1122901,1.356931596);(151.1122901,0.7486697678);(153.1279402,0.7047358994);(191.1435902,0.3926587521);(193.1592403,0.5470650254);(217.1592403,0.6420809071);(219.1748904,0.7878591414);(257.1905404,0.3926587521);(259.2061905,0.5470650254);(283.2061905,0.479898978);(285.2218405,0.5993337486);(349.2531407,0.695793756);(351.2687907,0.6666175025);(375.2687907,0.3871461496);(411.3051762,0.5267742247);(415.3000909,0.7486697678);(417.3157409,0.7047358994);(429.3157409,0.8573905187);(497.3783412,0.4229147232);(511.3576057,0.891954802);(525.3732558,0.9200734347);(527.3889059,1.719525536);(531.3990766,2.188925005);(533.3783412,0.4338574069);(537.4096413,0.9605172672);(541.4045559,0.4134507422);(549.4096413,21.76022797);(551.3889059,1.282537326);(567.420206,55.96160966) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (43.01838972,2.894386091);(121.1017254,2.146885952);(123.08099,2.563736715);(139.1122901,3.318532594);(149.09664,2.177138087);(151.1122901,6.150452555);(153.1279402,1.924430658);(191.1435902,2.217356521);(205.1592403,2.050092143);(217.1592403,2.677783848);(257.1905404,2.217356521);(271.2061905,2.050092143);(283.2061905,2.348480751);(309.2218405,2.273839995);(347.2374906,2.095341841);(349.2531407,4.592670969);(375.2687907,2.273839995);(413.2844408,2.177138087);(415.3000909,6.150452555);(417.3157409,1.924430658);(441.3157409,2.871078176);(481.3470411,2.83926851);(497.3783412,3.43027443);(511.3576057,2.026770091);(525.3732558,2.897265837);(527.3889059,3.055765817);(533.3783412,5.827484004);(535.3939913,3.142809924);(537.4096413,3.854223385);(551.3889059,11.49184591);(567.420206,2.338775236) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (139.11174,8.73);(139.11174,8.73);(139.11174,8.73);(155.14304,9.02);(155.14304,9.02);(155.14304,9.02);(205.15869,10.9);(231.17434,4.73);(255.17434,5.18);(257.18999,17.12);(271.20564,8.98);(271.20564,8.98);(283.20564,6.36);(283.20564,6.36);(283.20564,6.36);(285.22129,8.74);(285.22129,8.74);(287.23694,5.69);(287.23694,5.69);(297.22129,5.38);(297.22129,5.38);(297.22129,5.38);(297.22129,5.38);(297.22129,5.38);(299.23694,4.82);(299.23694,4.82);(299.23694,4.82);(299.23694,4.82);(309.22129,9.47);(309.22129,9.47);(311.23694,14.02);(313.25259,7.25);(351.26824,9.22);(351.26824,9.22);(353.28389,5.25);(353.28389,5.25);(373.25259,5.49);(373.25259,5.49);(375.26824,9.37);(375.26824,9.37);(375.26824,9.37);(411.30463,5.08);(415.29954,25.6);(415.29954,25.6);(415.29954,25.6);(415.29954,25.6);(419.33084,26.0);(429.31519,5.97);(431.33084,20.26);(511.39344,22.04);(511.39344,22.04);(525.40909,7.33);(525.40909,7.33);(525.40909,7.33);(527.42474,5.26);(527.42474,5.26);(551.42474,26.21);(551.42474,26.21);(551.42474,26.21);(551.42474,26.21);(551.42474,26.21);(551.42474,26.21);(551.42474,26.21);(551.42474,26.21);(551.42474,26.21);(551.42474,26.21);(551.42474,26.21);(553.40401,11.11);(553.40401,11.11);(553.40401,11.11);(569.43531,100.0);(569.43531,100.0);(569.43531,100.0);(569.43531,100.0);(569.43531,100.0);(569.43531,100.0);(569.43531,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (121.10118,25.15);(123.11683,24.38);(133.10118,21.18);(133.10118,21.18);(135.11683,27.5);(135.11683,27.5);(137.13248,30.3);(187.14813,34.12);(237.16378,35.35);(237.16378,35.35);(239.17943,41.94);(241.19508,20.32);(243.21073,18.73);(285.22129,29.35);(285.22129,29.35);(313.25259,18.15);(349.25259,20.23);(349.25259,20.23);(351.26824,23.43);(351.26824,23.43);(375.26824,17.99);(375.26824,17.99);(375.26824,17.99);(377.28389,32.37);(377.28389,32.37);(379.29954,23.81);(379.29954,23.81);(383.27333,27.24);(411.30463,36.32);(419.33084,23.76);(421.28898,20.26);(429.31519,61.27);(481.34649,41.95);(483.36214,26.48);(485.37779,23.55);(511.39344,31.13);(511.39344,31.13);(513.37271,19.33);(527.38836,18.18);(533.41418,68.8);(551.42474,100.0);(551.42474,100.0);(551.42474,100.0);(551.42474,100.0);(551.42474,100.0);(551.42474,100.0);(551.42474,100.0);(551.42474,100.0);(551.42474,100.0);(551.42474,100.0);(551.42474,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (93.06988,27.72);(131.08553,39.28);(133.10118,47.7);(133.10118,47.7);(135.11683,39.26);(135.11683,39.26);(145.10118,29.88);(145.10118,29.88);(147.11683,27.75);(147.11683,27.75);(157.10118,27.6);(185.13248,56.28);(185.13248,56.28);(251.17943,34.44);(253.19508,43.56);(255.21073,51.3);(275.17943,37.79);(277.19508,37.24);(285.22129,29.64);(285.22129,29.64);(311.23694,32.92);(345.22129,38.47);(349.25259,34.63);(349.25259,34.63);(351.26824,69.39);(351.26824,69.39);(375.26824,45.86);(375.26824,45.86);(375.26824,45.86);(377.28389,28.03);(377.28389,28.03);(383.27333,57.05);(403.29954,57.91);(409.28898,56.71);(413.32028,34.23);(415.29954,34.38);(415.29954,34.38);(415.29954,34.38);(415.29954,34.38);(417.31519,49.01);(417.31519,49.01);(419.33084,62.52);(429.31519,100.0);(481.34649,28.11);(483.36214,31.53) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (137.09719,3.08);(349.25369,2.88);(377.28499,7.09);(377.28499,7.09);(549.41019,4.83);(567.42075,100.0);(567.42075,100.0);(567.42075,100.0);(567.42075,100.0);(567.42075,100.0);(567.42075,100.0);(567.42075,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (135.11792,11.22);(137.09719,17.67);(147.11792,8.71);(149.09719,14.52);(149.09719,14.52);(149.09719,14.52);(149.09719,14.52);(151.11284,12.21);(151.11284,12.21);(153.12849,12.93);(153.12849,12.93);(197.13357,11.28);(197.13357,11.28);(201.16487,9.3);(215.14414,23.1);(215.14414,23.1);(217.15979,14.03);(217.15979,14.03);(217.15979,14.03);(219.17544,31.81);(219.17544,31.81);(219.17544,31.81);(219.17544,31.81);(221.19109,12.64);(255.17544,9.29);(259.20674,9.25);(259.20674,9.25);(259.20674,9.25);(311.23804,19.06);(311.23804,19.06);(349.25369,8.51);(375.26934,21.29);(377.28499,21.27);(377.28499,21.27);(401.28499,14.88);(401.28499,14.88);(401.28499,14.88);(413.28499,8.67);(413.28499,8.67);(415.30064,44.71);(417.31629,35.96);(417.31629,35.96);(417.31629,35.96);(525.41019,13.42);(525.41019,13.42);(533.37889,10.0);(533.37889,10.0);(533.37889,10.0);(537.41019,8.42);(539.42584,20.66);(549.41019,43.29);(551.38945,23.61);(551.38945,23.61);(551.38945,23.61);(551.38945,23.61);(551.38945,23.61);(565.4051,11.01);(565.4051,11.01);(567.42075,100.0);(567.42075,100.0);(567.42075,100.0);(567.42075,100.0);(567.42075,100.0);(567.42075,100.0);(567.42075,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (121.10227,25.24);(133.10227,18.95);(145.10227,19.72);(145.10227,19.72);(149.09719,15.98);(149.09719,15.98);(149.09719,15.98);(149.09719,15.98);(185.13357,40.0);(187.14922,29.57);(189.12849,15.74);(189.12849,15.74);(197.13357,23.46);(197.13357,23.46);(201.12849,15.97);(241.19617,17.67);(251.18052,15.15);(281.19109,15.4);(283.20674,31.22);(283.20674,31.22);(285.22239,17.91);(335.23804,37.8);(335.23804,37.8);(337.25369,34.21);(347.23804,14.79);(349.25369,25.62);(361.25369,33.18);(361.25369,33.18);(361.25369,33.18);(373.25369,53.15);(375.26934,52.8);(401.28499,51.02);(401.28499,51.02);(401.28499,51.02);(411.26934,17.55);(411.30572,14.94);(413.28499,43.59);(413.28499,43.59);(415.30064,20.3);(429.31629,14.7);(533.37889,100.0);(533.37889,100.0);(533.37889,100.0);(551.38945,32.78);(551.38945,32.78);(551.38945,32.78);(551.38945,32.78);(551.38945,32.78);(565.4051,85.5);(565.4051,85.5) |
Food Sources
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