Neoxanthin
precursor
Showing entry for Neoxanthin
Identification
- PhytoHub ID
- PHUB000366
- Name
- Neoxanthin
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 600.884
- Monoisotopic Mass
- 600.417860283
- Chemical Formula
- C40H56O4
- IUPAC Name
- (1R,3S)-6-[(3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-ylidene]-1,5,5-trimethylcyclohexane-1,3-diol
- InChI Key
- PGYAYSRVSAJXTE-CLONMANBSA-N
- InChI Identifier
InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-22-35-36(5,6)25-33(41)27-38(35,9)43)15-11-12-16-30(2)18-14-20-32(4)23-24-40-37(7,8)26-34(42)28-39(40,10)44-40/h11-21,23-24,33-34,41-43H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20+/t22?,33-,34-,38+,39+,40-/m0/s1
- SMILES
[H]C(=C=C1C(C)(C)C[C@]([H])(O)C[C@@]1(C)O)C(\C)=C(/[H])\C(\[H])=C(/[H])\C(\C)=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])[C@@]12O[C@]1(C)C[C@@]([H])(O)CC2(C)C
- Structure
Structure for Neoxanthin
Calculated Properties
- Solubility (ALOGPS)
- 8.77e-04 g/l
- LogS (ALOGPS)
- -5.84
- LogP (ALOGPS)
- 7.85
- Hydrogen Acceptors
- 4
- Hydrogen Donors
- 3
- Rotatable Bond Count
- 9
- Polar Surface Area
- 73.22
- Refractivity
- 194.0311
- Polarizability
- 75.4457054593976
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -2.7377022034819802
- pKa (strongest acidic)
- 14.00512491956402
- Number of Rings
- 3
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- Yes
External Links
- ChEBI
- 32446
- PubChem
- 5281247
- MetaboLights
- MTBLC32446
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
- ["Cyclic alcohols and derivatives", "Dialkyl ethers", "Epoxides", "Hydrocarbon derivatives", "Oxacyclic compounds", "Oxepanes", "Secondary alcohols", "Tertiary alcohols"]
- External Descriptor Annotations
- ["C40 isoprenoids (tetraterpenes)", "Carotenoids"]
- Substituent Names
- ["Alcohol", "Aliphatic heteropolycyclic compound", "Cyclic alcohol", "Dialkyl ether", "Ether", "Hydrocarbon derivative", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxepane", "Oxirane", "Secondary alcohol", "Tertiary 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 | (41.03857442,0.8530596023);(57.03348852,1.47375619);(85.06478692,1.093956513);(99.08043612,0.716818597);(155.1066486,1.047273677);(207.137947,0.8672895539);(273.1848946,0.8126063551);(498.3128269,0.8631487493);(499.3206515,2.820917323);(500.324058,1.094992218);(500.3284761,1.190590902);(511.3570358,0.9410689744);(540.3597745,1.112807345);(541.3675991,3.634551327);(542.3710076,1.53614577);(542.3754237,1.319929347);(543.346864,1.375133717);(543.3832483,0.7748810409);(554.3754237,1.636066534);(555.3832483,3.296800476);(556.3866575,1.431288425);(556.3910729,1.975017396);(557.394483,0.8577396145);(557.3988975,1.145277976);(582.4067221,2.199603619);(583.4101314,1.005180563);(583.4145467,2.304498977);(584.385987,1.188647869);(584.417957,1.053461642);(585.3938116,4.961434833);(586.397222,2.212867194) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (41.03857442,0.6479314483);(55.05422362,0.7442498346);(73.04679982,2.240218978);(85.06478692,4.640683793);(89.04171392,0.9188304878);(99.08043612,0.6126599436);(115.0573631,0.5618741015);(155.1066486,0.5825842069);(157.1043107,1.204381116);(499.3206515,1.107522634);(511.3570358,0.6047180676);(541.3675991,0.6416972701);(555.3832483,0.934398214);(571.3601753,0.6564428077);(572.3679999,0.7539356358);(583.4145467,0.6008906268);(613.4071229,1.729068622);(614.410152,0.8784826096);(614.4149475,1.044494975);(615.3863878,0.9616349745);(615.4179775,0.5308300672);(627.4227721,0.6146365935);(654.4462459,1.297549448);(655.4492997,0.7037892713);(655.4540705,1.438499715);(656.4255108,1.190719567);(656.4571251,0.7804563349);(657.4285572,0.6326051911);(657.4333354,5.16222035);(658.4363827,2.743357575);(659.43765,0.9243979506) | |
| LC-MS/MS | QIT | positive | low | View Spectrum | (547.0,33.33333333);(565.0,33.33333333);(583.0,33.33333333) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (57.07042529,0.6158899048);(139.1122901,0.8682190061);(157.1228548,1.93419292);(169.1228548,1.838820306);(207.1385048,0.970533862);(233.1541549,0.6207938909);(273.185455,0.9592881463);(325.2167552,0.683744556);(327.2324052,1.178001188);(335.2374906,0.6855620365);(347.2374906,0.8186965129);(363.2324052,0.7232931913);(365.2480553,0.93190926);(365.2480553,0.9189053374);(391.2637054,0.683744556);(413.2844408,0.7061217216);(413.2844408,2.416187943);(415.3000909,1.489709705);(415.3000909,1.059269668);(429.2793554,1.486097876);(431.2950055,2.842381204);(431.2950055,4.3345234);(433.3106556,0.7028252605);(433.3106556,2.32148087);(455.2950055,0.8924683256);(457.3106556,0.6437656374);(541.3681704,0.7094656434);(565.4045559,26.8553527);(583.4151206,28.84508601);(585.3943852,0.6456950515);(601.4256853,9.61797431) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (139.1122901,1.863161778);(151.1122901,1.533131644);(157.1228548,3.378772843);(169.1228548,3.626021495);(195.1173755,1.731838897);(221.1541549,1.672860652);(231.1385048,1.479149109);(253.1592403,1.353376121);(261.1643257,3.608321658);(263.1799757,4.344225841);(269.1905404,1.286240318);(275.1799757,1.82731349);(327.2324052,1.454151325);(345.2218405,1.47301448);(347.2374906,2.349385713);(363.2324052,2.173884859);(367.2637054,1.40355088);(411.2687907,6.373508101);(413.2480553,2.185563975);(413.2844408,5.023601326);(413.2844408,3.08505652);(415.2637054,1.38898262);(415.3000909,3.910507025);(425.2844408,3.909421054);(429.2793554,6.928508055);(431.2950055,6.164495875);(431.2950055,1.865781224);(433.3106556,4.089766044);(443.2950055,3.628291894);(565.4045559,8.278454674);(583.4151206,6.60966051) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (57.07042529,1.947371847);(65.03912516,2.35406099);(85.06533991,1.830010031);(105.0704253,2.228504009);(145.1017254,3.689587767);(151.1122901,1.825522641);(191.1435902,1.767755237);(195.1173755,2.521243912);(197.1330255,2.473723261);(203.1435902,2.392448669);(215.1435902,1.903553121);(217.1592403,2.321290967);(261.1643257,5.507408109);(263.1799757,7.680855663);(265.1956258,1.918623085);(269.1905404,2.621512082);(285.1643257,4.385355357);(287.1799757,10.81701507);(333.2218405,2.157118857);(335.2374906,4.121202015);(347.2374906,2.258735015);(359.2374906,3.002109498);(361.2531407,3.309556886);(399.2687907,4.471265765);(401.2844408,3.608947446);(413.2844408,2.645785924);(415.3000909,4.422103703);(415.3000909,3.349343911);(461.3419557,1.931105157);(565.4045559,2.281714782);(585.3943852,2.255169221) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (57.03403978,0.2702474476);(137.09664,1.507167883);(139.1122901,2.67681577);(151.1122901,0.8182052912);(153.0915547,0.8891796526);(155.1072047,9.489977378);(157.1228548,8.123431328);(167.1072047,1.08837713);(169.1228548,2.39050055);(171.1385048,0.2656941399);(301.2167552,0.247330569);(427.3000909,0.6634612181);(427.3000909,0.6622682956);(429.2793554,0.5517781135);(431.2950055,1.451241804);(441.2793554,0.2631232352);(443.2950055,1.031863709);(443.2950055,0.249230691);(445.3106556,1.31832354);(497.3419557,0.3285520712);(511.3576057,0.587084908);(541.3681704,0.5464079484);(553.3681704,0.221649819);(555.3838205,1.172191887);(557.3994706,0.5367523459);(563.3889059,6.40221706);(569.3994706,1.046811931);(581.3994706,18.92263997);(583.3787351,0.5811364263);(583.3787351,0.2836051888);(599.4100352,35.4127327) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (17.00273965,1.009793609);(137.09664,1.416494136);(139.1122901,2.664459696);(151.1122901,1.047253511);(153.0915547,1.31651656);(155.1072047,5.430197764);(157.1228548,4.325452897);(167.1072047,2.02065514);(169.1228548,1.703347517);(301.2167552,0.6006041464);(429.2793554,1.394358496);(431.2950055,3.129515506);(431.2950055,0.6942621512);(441.2793554,1.115398504);(443.2950055,3.413979216);(497.3419557,0.5947767581);(509.3419557,0.6112963393);(511.3576057,2.160950027);(513.3368703,0.45955486);(513.3732558,0.7653226402);(539.3525204,0.9768560935);(541.3681704,2.403647353);(543.347435,0.4877728217);(553.3681704,0.4981863571);(555.3838205,1.451001611);(563.3889059,6.275107049);(569.3994706,0.7116095593);(581.3994706,29.174292);(583.3787351,1.986004682);(583.3787351,0.4832373286);(599.4100352,19.67809567) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (43.01838972,1.819055121);(97.06533991,4.221975836);(99.08098997,2.117346094);(137.0602545,1.579289886);(137.09664,1.687307555);(139.0759046,9.585820579);(141.0915547,2.564369593);(153.0915547,3.028135062);(155.1072047,8.342486046);(157.1228548,1.980893211);(167.1072047,2.728627859);(431.2950055,2.557996605);(443.2950055,1.88424038);(497.3055702,3.818170285);(499.3212202,7.229431461);(511.3212202,2.484758379);(511.3576057,2.226971208);(513.3368703,1.865715556);(513.3368703,1.774779831);(515.3525204,1.568425139);(539.3525204,2.784294678);(541.3681704,4.704125447);(543.347435,1.550868693);(553.3681704,3.136941488);(555.3838205,6.447617844);(557.3994706,1.612335521);(565.3681704,1.445477043);(569.3994706,1.962742061);(581.3994706,1.444424927);(583.3787351,7.587057422);(583.3787351,2.258319189) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Apple | Fruit, Pomes | Publications | Show | |
| Bell pepper (Capsicum annuum, mild varieties) | Vegetables, Fruit vegetables | Publications | Show | |
| Common pea | Pulses and beans | Publications | Show | |
| Corn salad | Vegetables, Leaf vegetables | Publications | Show | |
| Endive | Vegetables, Leaf vegetables | Publications | Show | |
| European plum | Fruit, Drupes | Publications | Show | |
| Leek | Vegetables, Onion-family | Publications | Show | |
| Peach | Fruit, Drupes | Publications | Show | |
| Rocket salad | Vegetables, Leaf vegetables | Publications | Show | |
| Spinach | Vegetables, Leaf 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