Bixin
precursor
Showing entry for Bixin
Identification
- PhytoHub ID
- PHUB000465
- Name
- Bixin
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 394.511
- Monoisotopic Mass
- 394.214409446
- Chemical Formula
- C25H30O4
- IUPAC Name
- (2E,4E,6E,8E,10E,12E,14E,16Z,18E)-20-methoxy-4,8,13,17-tetramethyl-20-oxoicosa-2,4,6,8,10,12,14,16,18-nonaenoic acid
- InChI Key
- RAFGELQLHMBRHD-SLEZCNMESA-N
- InChI Identifier
InChI=1S/C25H30O4/c1-20(12-8-14-22(3)16-18-24(26)27)10-6-7-11-21(2)13-9-15-23(4)17-19-25(28)29-5/h6-19H,1-5H3,(H,26,27)/b7-6+,12-8+,13-9+,18-16+,19-17+,20-10+,21-11+,22-14+,23-15-
- SMILES
COC(=O)\C=C\C(\C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C(O)=O
- Structure
Structure for Bixin
Calculated Properties
- Solubility (ALOGPS)
- 1.44e-03 g/l
- LogS (ALOGPS)
- -5.44
- LogP (ALOGPS)
- 6.00
- Hydrogen Acceptors
- 3
- Hydrogen Donors
- 1
- Rotatable Bond Count
- 11
- Polar Surface Area
- 63.6
- Refractivity
- 129.0529
- Polarizability
- 47.09804714778274
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -6.799704490921008
- pKa (strongest acidic)
- 4.766566942743599
- Number of Rings
- 0
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- Yes
- 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
- Diterpenoids
- Direct Parent Name
- Acyclic diterpenoids
- Alternative Parent Names
- ["Carbonyl compounds", "Carboxylic acids", "Dicarboxylic acids and derivatives", "Enoate esters", "Fatty acid esters", "Hydrocarbon derivatives", "Long-chain fatty acids", "Methyl esters", "Methyl-branched fatty acids", "Organic oxides", "Unsaturated fatty acids"]
- External Descriptor Annotations
- ["C40 isoprenoids (tetraterpenes)", "carotenoic acid", "dicarboxylic acid monoester", "methyl ester"]
- Substituent Names
- ["Acyclic diterpenoid", "Aliphatic acyclic compound", "Alpha,beta-unsaturated carboxylic ester", "Branched fatty acid", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Carboxylic acid ester", "Dicarboxylic acid or derivatives", "Enoate ester", "Fatty acid ester", "Fatty acyl", "Hydrocarbon derivative", "Long-chain fatty acid", "Methyl ester", "Methyl-branched fatty acid", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Unsaturated fatty acid"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (59.01275342,0.8125869956);(111.0440518,0.8864680357);(113.059701,0.8143426398);(123.0440518,0.8382851738);(125.059701,0.8828865262);(137.059701,0.9762246387);(139.0753502,0.8345483384);(163.0753502,1.065882564);(177.0909994,1.409755707);(179.1066486,0.8421189834);(191.1066486,0.8294345984);(203.1066486,0.8407045166);(215.1066486,0.8486073865);(217.1222978,1.147845141);(255.137947,1.001258759);(257.1535962,1.192971735);(283.1692454,1.043828665);(319.2056297,1.067231513);(334.1927192,0.9528051974);(335.2005438,3.141665971);(336.2039468,0.8239348814);(348.2083684,1.575205268);(349.216193,1.284682982);(350.2240176,1.044137739);(362.1876333,0.8626484218);(363.1954579,1.534586373);(376.2032825,1.428019578);(377.2111071,1.381647729);(378.1825474,1.494923633);(379.190372,5.946413667);(380.1937753,1.63053173) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (73.04679982,4.310559108);(74.05462442,0.5876987036);(75.02606472,2.073277704);(89.04171392,0.9237992);(111.0440518,0.8616884634);(169.0679264,0.774693394);(177.0909994,0.8885002498);(179.1066486,0.5644535579);(231.137947,0.6684003155);(235.114874,0.8048664192);(257.1535962,0.6380508792);(289.1618216,0.6064308599);(297.1848946,0.5970370778);(315.1774708,0.5746285527);(348.2083684,0.5666730669);(349.216193,1.694367326);(350.2240176,0.5982821132);(377.2111071,2.961846261);(378.2145105,0.8450836888);(393.2060212,0.7066478707);(393.2244184,1.36370492);(406.232243,0.6167035095);(407.2400676,1.273248476);(434.2271571,0.6525411031);(435.2349817,2.66189889);(436.2378487,0.9562752823);(449.2506309,0.6580978451);(450.2220712,1.336453498);(451.2298958,6.477179613);(452.2327642,2.329326152);(453.2326917,0.6701583773) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (59.01275342,0.8125869956);(111.0440518,0.8864680357);(113.059701,0.8143426398);(123.0440518,0.8382851738);(125.059701,0.8828865262);(137.059701,0.9762246387);(139.0753502,0.8345483384);(163.0753502,1.065882564);(177.0909994,1.409755707);(179.1066486,0.8421189834);(191.1066486,0.8294345984);(203.1066486,0.8407045166);(215.1066486,0.8486073865);(217.1222978,1.147845141);(255.137947,1.001258759);(257.1535962,1.192971735);(283.1692454,1.043828665);(319.2056297,1.067231513);(334.1927192,0.9528051974);(335.2005438,3.141665971);(336.2039468,0.8239348814);(348.2083684,1.575205268);(349.216193,1.284682982);(350.2240176,1.044137739);(362.1876333,0.8626484218);(363.1954579,1.534586373);(376.2032825,1.428019578);(377.2111071,1.381647729);(378.1825474,1.494923633);(379.190372,5.946413667);(380.1937753,1.63053173) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (97.0289544,1.07327551);(111.0446045,2.12714643);(113.0602545,1.101041277);(125.0602545,1.595972745);(137.0602545,1.385789443);(139.0759046,1.059829271);(177.0915547,1.778659713);(179.1072047,1.072991603);(203.1072047,1.081159035);(217.1228548,1.285813349);(239.1435902,1.104323949);(255.1385048,1.575571511);(269.1541549,1.404325438);(283.169805,1.285813349);(303.1748904,2.71510367);(305.1905404,1.050636552);(317.1905404,1.983766686);(319.169805,3.34405374);(321.185455,3.625508129);(333.185455,3.301659063);(335.2011051,4.26888192);(345.185455,7.394982794);(345.185455,1.851151933);(347.2011051,3.877568257);(349.2167552,4.182093557);(359.2011051,1.430318076);(359.2011051,1.427911033);(363.1960197,13.06217967);(365.2116698,1.74075078);(377.2116698,11.67777685);(395.2222345,14.13394466) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (95.01330434,2.941033692);(109.0289544,2.904863085);(111.0446045,4.643341076);(121.0289544,2.942019947);(125.0602545,2.992783471);(135.0446045,3.658821838);(137.0602545,2.862032651);(175.0759046,3.178253454);(177.0915547,2.968396197);(191.1072047,2.10525199);(203.1072047,2.33013878);(217.1228548,2.369692557);(239.1435902,2.568448691);(253.1228548,4.388526083);(255.1385048,2.696138088);(267.1385048,5.708706047);(269.1541549,2.053096994);(279.1385048,2.068824596);(283.169805,2.369692557);(289.1956258,2.731818216);(303.1748904,2.540594682);(317.1905404,3.532083872);(319.169805,4.015396327);(319.2061905,2.316520116);(321.185455,3.672564658);(333.185455,2.414555244);(335.2011051,5.929071663);(349.2167552,7.021742763);(363.1960197,2.254832658);(377.2116698,3.759112319);(395.2222345,2.061645686) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (51.0234751,3.941602831);(53.03912516,5.40618377);(65.03912516,2.114181837);(79.01838972,1.845249889);(79.05477522,2.614049807);(81.03403978,2.735470652);(91.05477522,2.827479933);(97.0289544,3.07762419);(105.0704253,5.734475515);(107.0496898,2.150920132);(111.0446045,5.136323528);(125.0602545,1.989143669);(131.0860754,4.106777586);(145.1017254,2.836162236);(147.08099,2.207759162);(157.1017254,5.42051005);(163.0759046,1.878773475);(177.0915547,2.025033974);(195.1173755,3.69539183);(197.1330255,6.692308399);(211.1486756,2.193516738);(223.1486756,4.213318566);(239.1435902,3.123156082);(253.1228548,2.157073562);(255.1385048,2.532150001);(261.1643257,4.364011947);(267.1385048,1.943514249);(289.1956258,4.41660328);(321.185455,2.258663022);(323.2011051,2.270796282);(347.2011051,2.091773807) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (17.00273965,0.1750224946);(31.01838972,0.6551344659);(41.00273965,0.4126104277);(59.01330434,1.283938873);(61.0289544,0.3700290106);(73.0289544,1.219270235);(75.04460446,0.3382995277);(97.0289544,0.1774708464);(111.0446045,0.2315670642);(113.0602545,0.1708939768);(125.0602545,0.2116790768);(163.0759046,0.1886527825);(177.0915547,0.2342758223);(191.1072047,0.2192969813);(271.169805,0.1754979296);(315.1748904,0.4850636052);(317.1905404,2.47937592);(319.169805,0.2695917109);(319.2061905,0.8583641477);(333.185455,0.9181872029);(343.169805,0.2025378554);(343.169805,0.2412467429);(345.1490695,0.2592363928);(345.185455,0.4743119073);(347.2011051,0.5128091139);(349.2167552,7.346893067);(361.1803697,23.39963492);(363.1960197,1.733307319);(375.1960197,3.026386789);(377.1752843,0.6144753035);(393.2065844,51.11493848) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (15.0234751,0.4590473289);(31.01838972,1.370368332);(41.00273965,1.522793827);(44.99765427,0.8982593874);(55.01838972,0.6683221753);(59.01330434,6.187121122);(73.0289544,4.109251715);(125.0602545,0.5857405583);(139.0759046,0.4347529149);(177.0915547,0.3924900649);(191.1072047,0.4969638643);(203.1072047,0.4360881225);(255.1385048,0.4315281261);(287.1799757,0.3953441921);(289.1956258,0.5671974046);(315.1748904,1.377404443);(317.1905404,8.041365951);(319.169805,1.352496743);(319.2061905,1.844311679);(331.2061905,0.7044207093);(333.185455,3.811938344);(343.169805,0.8807221135);(343.169805,1.103384833);(345.185455,1.571897353);(347.2011051,1.242012777);(349.2167552,8.402333562);(361.1803697,18.80838772);(363.1960197,1.738487461);(375.1960197,4.913962444);(377.1752843,1.973026923);(393.2065844,23.27857781) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (29.00273965,1.780028501);(41.00273965,10.07711636);(44.99765427,3.459328481);(55.01838972,7.007129637);(57.03403978,1.735203566);(59.01330434,11.87075676);(61.0289544,2.656932358);(73.0289544,2.444022289);(75.04460446,1.345256076);(79.01838972,1.182622327);(93.03403978,2.548222888);(105.0340398,1.358099645);(159.08099,2.997576129);(237.1279402,2.347197876);(255.1385048,1.371060913);(289.1956258,1.58617854);(315.1748904,2.503269414);(317.1905404,8.857400038);(319.169805,1.163266222);(319.2061905,2.365247336);(331.169805,1.411225702);(333.185455,3.526389422);(345.1490695,3.869840332);(345.185455,4.296995454);(345.185455,1.155485427);(347.1647196,2.988631925);(347.1647196,2.988631925);(361.1803697,3.742834532);(363.1960197,1.383431126);(375.1960197,2.208281288);(377.1752843,1.772337515) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (177.09101,15.48);(177.09101,15.48);(231.13796,19.48);(239.14304,22.21);(255.13796,19.26);(255.13796,19.26);(257.15361,41.88);(257.15361,41.88);(259.16926,35.86);(259.16926,35.86);(261.12739,17.84);(265.15869,41.77);(267.13796,26.23);(267.13796,26.23);(269.15361,24.5);(269.15361,24.5);(277.12231,15.72);(277.12231,15.72);(277.12231,15.72);(277.12231,15.72);(279.13796,18.44);(279.13796,18.44);(281.15361,14.65);(281.15361,14.65);(283.16926,19.46);(283.16926,19.46);(291.17434,19.44);(293.15361,51.3);(295.16926,42.99);(295.16926,42.99);(297.18491,15.09);(297.18491,15.09);(305.18999,17.49);(309.18491,33.64);(317.18999,25.77);(319.16926,44.28);(319.16926,44.28);(319.16926,44.28);(321.18491,31.1);(321.18491,31.1);(321.18491,31.1);(321.18491,31.1);(323.20056,69.79);(323.20056,69.79);(335.20056,52.4);(335.20056,52.4);(345.18491,37.96);(345.18491,37.96);(359.20056,31.05);(359.20056,31.05);(363.19547,100.0);(377.21112,62.68);(377.21112,62.68);(395.22169,67.71) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (55.01784,18.66);(79.05423,50.74);(79.05423,50.74);(91.05423,24.82);(91.05423,24.82);(93.06988,19.58);(119.08553,25.85);(119.08553,25.85);(187.11174,22.56);(207.11683,21.74);(207.11683,21.74);(221.13248,20.1);(221.13248,20.1);(255.13796,23.32);(255.13796,23.32);(257.15361,36.1);(257.15361,36.1);(261.16378,80.98);(261.16378,80.98);(263.17943,37.8);(263.17943,37.8);(273.16378,25.14);(277.19508,24.72);(283.16926,35.03);(283.16926,35.03);(285.18491,21.41);(285.18491,21.41);(287.17943,21.63);(289.15869,20.2);(291.17434,29.03);(293.15361,33.63);(293.18999,26.91);(305.18999,29.51);(309.18491,41.01);(319.16926,41.79);(319.16926,41.79);(319.16926,41.79);(321.18491,24.01);(321.18491,24.01);(321.18491,24.01);(321.18491,24.01);(323.20056,23.27);(323.20056,23.27);(333.18491,37.04);(333.18491,37.04);(335.20056,100.0);(335.20056,100.0);(337.21621,19.53);(359.20056,19.15);(359.20056,19.15) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (67.05423,21.21);(79.05423,78.72);(79.05423,78.72);(89.03858,18.8);(91.05423,53.91);(91.05423,53.91);(93.06988,21.19);(129.06988,19.09);(129.06988,19.09);(131.08553,81.39);(131.08553,81.39);(131.08553,81.39);(133.10118,22.22);(133.10118,22.22);(153.06988,61.26);(155.08553,51.32);(155.08553,51.32);(157.10118,40.55);(183.08044,16.53);(199.07536,18.7);(199.07536,18.7);(199.14813,23.0);(199.14813,23.0);(201.09101,46.5);(201.09101,46.5);(203.10666,33.81);(203.10666,33.81);(205.12231,22.19);(205.12231,22.19);(207.11683,100.0);(207.11683,100.0);(209.13248,20.8);(209.13248,20.8);(219.11683,24.78);(221.13248,19.1);(221.13248,19.1);(233.13248,44.76);(237.12739,22.14);(253.12231,19.58);(253.12231,19.58);(257.15361,38.22);(257.15361,38.22);(259.14813,28.04);(261.16378,39.57);(261.16378,39.57);(273.16378,31.93);(309.18491,16.44);(335.20056,54.12);(335.20056,54.12) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (115.07645,4.66);(205.1234,7.64);(205.1234,7.64);(237.16487,8.18);(237.16487,8.18);(269.1547,7.47);(269.1547,7.47);(271.17035,5.67);(271.17035,5.67);(279.13905,5.64);(279.13905,5.64);(281.1547,11.01);(281.1547,11.01);(281.1547,11.01);(283.17035,9.54);(283.17035,9.54);(289.19617,6.77);(295.17035,4.73);(295.17035,4.73);(297.186,10.42);(299.20165,5.15);(317.19109,76.07);(321.186,5.05);(321.186,5.05);(333.186,13.83);(333.186,13.83);(333.186,13.83);(333.186,13.83);(333.186,13.83);(333.186,13.83);(349.2173,99.33);(361.18092,20.12);(375.19657,6.4);(375.19657,6.4);(393.20713,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (55.01894,61.6);(59.01385,100.0);(59.01385,100.0);(61.0295,37.53);(61.0295,37.53);(73.0295,83.47);(73.0295,83.47);(79.05532,13.19);(203.10775,16.18);(203.10775,16.18);(205.1234,26.33);(205.1234,26.33);(211.14922,23.13);(211.14922,23.13);(231.13905,13.62);(253.1234,12.97);(255.13905,25.28);(255.13905,25.28);(257.1547,28.3);(269.1547,25.55);(269.1547,25.55);(283.17035,22.88);(283.17035,22.88);(289.19617,12.08);(291.21182,28.33);(295.17035,12.23);(295.17035,12.23);(317.19109,31.24);(319.17035,13.85);(319.17035,13.85);(319.17035,13.85);(319.17035,13.85);(319.17035,13.85);(321.186,15.8);(321.186,15.8);(333.186,44.0);(333.186,44.0);(333.186,44.0);(333.186,44.0);(333.186,44.0);(333.186,44.0);(335.20165,30.61);(343.17035,13.12);(343.17035,13.12);(343.17035,13.12);(347.20165,14.82);(347.20165,14.82);(349.2173,74.53);(361.18092,40.52);(375.19657,31.88);(375.19657,31.88);(377.17583,25.2);(377.17583,25.2);(377.17583,25.2);(377.17583,25.2);(377.17583,25.2);(391.19148,16.13);(393.20713,75.03) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (55.01894,25.44);(59.01385,22.78);(59.01385,22.78);(65.03967,22.01);(65.03967,22.01);(67.05532,26.99);(67.05532,26.99);(73.0295,21.52);(73.0295,21.52);(93.03459,22.53);(93.07097,23.89);(93.07097,23.89);(157.10227,21.82);(157.10227,21.82);(185.13357,24.79);(207.11792,38.42);(207.11792,38.42);(211.14922,67.62);(211.14922,67.62);(237.16487,70.28);(237.16487,70.28);(239.18052,20.88);(259.17035,27.99);(263.18052,67.72);(265.19617,23.25);(281.1547,36.38);(281.1547,36.38);(281.1547,36.38);(283.17035,24.2);(283.17035,24.2);(291.17544,100.0);(293.19109,64.84);(295.17035,21.41);(295.17035,21.41);(305.1547,30.9);(307.17035,21.01);(309.186,39.09);(317.19109,99.78);(319.17035,32.76);(319.17035,32.76);(319.17035,32.76);(319.17035,32.76);(319.17035,32.76);(321.186,19.91);(321.186,19.91);(333.186,22.41);(333.186,22.41);(333.186,22.41);(333.186,22.41);(333.186,22.41);(333.186,22.41);(335.20165,30.51);(345.186,23.4);(345.186,23.4) |
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