PhytoHub: Showing entry for glutamine-betaxanthin

glutamine-betaxanthin

Identification

PhytoHub ID

PHUB000432

Name

glutamine-betaxanthin

Systematic Name

Not Available

Synonyms

Vulgaxanthin I

CAS Number

904-62-1

Average Mass

339.304

Monoisotopic Mass

339.106649899

Chemical Formula

C₁₄H₁₇N₃O₇

IUPAC Name

(2S,4E)-4-[(2Z)-2-{[(1S)-3-carbamoyl-1-carboxypropyl]imino}ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid

InChI Key

PDBJJFJKNSKTSW-IRFVBRLPSA-N

InChI Identifier

InChI=1S/C14H17N3O7/c15-11(18)2-1-8(12(19)20)16-4-3-7-5-9(13(21)22)17-10(6-7)14(23)24/h3-5,8,10,17H,1-2,6H2,(H2,15,18)(H,19,20)(H,21,22)(H,23,24)/b7-3-,16-4-/t8-,10-/m0/s1

SMILES

NC(=O)CC[C@H](\N=C/C=C1\C[C@H](NC(=C1)C(O)=O)C(O)=O)C(O)=O

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 2.58e-01 g/l
LogS (ALOGPS): -3.12
LogP (ALOGPS): -0.32
Hydrogen Acceptors: 9
Hydrogen Donors: 5
Rotatable Bond Count: 8
Polar Surface Area: 179.38000000000002
Refractivity: 80.9249
Polarizability: 31.925643850186
Formal Charge: 0
Physiological Charge: -1
pKa (strongest basic): 8.591694046417878
pKa (strongest acidic): 1.647127728943454
Number of Rings: 1
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: No
Veber's Rule: No
MDDR-like Rule: No

External Links

ChEBI: 10025
PubChem: 5281217
KEGG: 08568
PubChem: 164753
PeakForestCompound: 000366

Taxonomy as Food Phytochemical

Family: N-containing compounds
Class: Alkaloids
Sub-class: Betalains

Classyfire Taxonomy

Kingdom Name: Organic compounds
Class: Carboxylic acids and derivatives
Super-class: Organic acids and derivatives
Sub-class: Amino acids, peptides, and analogues
Direct Parent Name: L-alpha-amino acids
Alternative Parent Names: ["Amino acids", "Azacyclic compounds", "Carbonyl compounds", "Carboximidic acids", "Carboxylic acids", "Dialkylamines", "Enamines", "Hydrocarbon derivatives", "Organic oxides", "Organopnictogen compounds", "Propargyl-type 1,3-dipolar organic compounds", "Shiff bases", "Tetrahydropyridines", "Tricarboxylic acids and derivatives"]
External Descriptor Annotations: ["Betaxanthins", "non-proteinogenic alpha-amino acid"]
Substituent Names: ["Aldimine", "Aliphatic heteromonocyclic compound", "Amine", "Amino acid", "Azacycle", "Carbonyl group", "Carboximidic acid", "Carboximidic acid derivative", "Carboxylic acid", "Enamine", "Hydrocarbon derivative", "Hydropyridine", "Imine", "L-alpha-amino acid", "Organic 1,3-dipolar compound", "Organic nitrogen compound", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organonitrogen compound", "Organooxygen compound", "Organopnictogen compound", "Propargyl-type 1,3-dipolar organic compound", "Secondary aliphatic amine", "Secondary amine", "Shiff base", "Tetrahydropyridine", "Tricarboxylic acid or derivatives"]

Spectra from Phytohub

Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(44.01308792,9.049844955);(44.99710422,2.175014298);(58.02873712,1.540098857);(71.03656172,3.221068814);(72.04438632,1.788441627);(130.0498637,3.468419327);(148.0393004,2.232197256);(150.0549496,2.509496446);(165.0658474,4.413722778);(171.0764107,1.560996843);(182.0447778,2.257676314);(194.0447778,3.009986268);(196.060427,2.493473287);(207.0400264,1.510797709);(208.047851,1.460049173);(209.0556756,2.609277002);(209.0920599,2.0894157);(210.0635002,1.800337504);(248.1029577,2.931126372);(267.061153,3.371604401);(292.0927859,2.369677995);(293.0768022,1.455503525);(293.1006105,3.701815296);(294.0846268,2.130354555);(294.1084351,13.37971067);(295.0924514,2.897273956);(295.1114108,2.151794576);(295.1162597,4.594771569);(321.0955246,3.693080083);(322.1033492,6.252345003);(323.0873655,1.880627842)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(72.04493881,0.8029282855);(84.04493881,0.4793487804);(99.05583784,0.5781714751);(112.0398534,0.9191388609);(130.0504181,2.515726941);(145.0613171,1.870525316);(147.0769672,0.55291296);(168.0296827,0.7760203539);(170.0453327,0.584123704);(171.0769672,0.6017399465);(182.0453327,0.6229032078);(192.0296827,0.4950657521);(194.0453327,2.187595392);(211.0718818,0.983177255);(248.1035163,2.120894878);(249.0875319,1.455834784);(267.0617111,1.048306055);(276.0984309,3.951198536);(277.0824465,3.948784171);(278.114081,0.8128424822);(279.0980966,2.203327865);(292.0933455,0.7728509806);(294.1089956,15.46764277);(295.0930112,3.467043549);(296.1246457,0.9025956469);(297.1086613,0.5998733848);(304.0933455,2.43035601);(305.0773611,4.60063752);(322.1039102,12.18105554);(323.0879258,9.287064332);(340.1144749,20.78031327)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(72.04493881,1.112625403);(84.04493881,1.152517102);(99.05583784,2.269476514);(124.0398534,1.250288522);(128.0347681,1.016380827);(130.0504181,1.530622552);(145.0613171,1.954358872);(150.0555035,9.744528154);(157.0613171,0.7926132027);(168.0296827,1.788726917);(176.0347681,1.11714426);(192.0296827,0.9201201372);(194.0453327,20.20762329);(196.0609828,1.367263553);(211.0718818,1.394368608);(221.0926173,1.013075374);(248.1035163,5.356133693);(249.0875319,3.938313232);(250.1191664,0.802385204);(275.0667965,1.114949123);(276.0984309,5.663429543);(277.0824465,3.665663933);(278.114081,0.8713412469);(279.0980966,5.984613077);(294.1089956,8.121725753);(295.0930112,1.737431353);(304.0933455,1.118439336);(305.0773611,3.145920047);(322.1039102,4.006431147);(323.0879258,4.255001586);(340.1144749,1.586488436)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(51.0234751,1.68376749);(70.02928875,1.472493566);(72.04493881,3.173896212);(84.04493881,8.766276192);(98.02420337,1.386765405);(99.05583784,4.733258314);(100.0398534,1.939334855);(101.0714879,1.16616655);(111.0558378,2.253119712);(112.0398534,3.440801881);(122.0242034,1.304756849);(124.0398534,5.317114248);(130.0504181,1.514621456);(136.0398534,8.276544739);(145.0613171,1.601073138);(150.0555035,4.352225179);(163.0507525,3.803401374);(163.087138,3.402669652);(182.0453327,2.094758147);(187.0507525,1.177066329);(194.0453327,2.662987517);(205.0613171,2.063519429);(221.0562318,2.210354682);(221.0926173,2.399335723);(224.1035163,1.693685284);(235.0718818,1.458209034);(248.1035163,10.66082346);(249.0875319,8.192076999);(276.0984309,3.052222348);(278.0776955,1.322346828);(279.0980966,1.42432741)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(26.003074,0.4506967014);(41.99798862,2.048912226);(44.01363868,0.6402672333);(58.02928875,0.5151499693);(72.04493881,0.4948553123);(127.0507525,0.8399083671);(128.0347681,1.578494975);(138.0555035,0.5050567127);(141.030017,0.432377604);(143.0456671,1.860744454);(145.0613171,3.56448127);(147.0769672,0.6681272652);(180.0296827,0.392749898);(182.0453327,2.063597503);(192.0296827,0.49178812);(194.0453327,0.7237745073);(196.0609828,0.6526455973);(209.0562318,1.765875843);(248.1035163,0.833625881);(250.1191664,2.908259143);(251.103182,1.016268292);(267.0617111,0.5828930713);(276.0984309,3.925193421);(277.0824465,1.037898997);(292.0933455,2.648775406);(294.1089956,17.01779324);(295.0930112,1.684550266);(320.0882602,6.856883444);(321.0722758,2.184546808);(322.0675247,0.654346875);(338.0988249,38.95946159)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(26.003074,0.8081615574);(41.99798862,10.09565082);(44.01363868,1.580510023);(58.02928875,1.312602733);(99.05583784,1.440648813);(127.0507525,1.350399888);(128.0347681,1.405968034);(136.0398534,1.470150586);(138.0555035,2.047057899);(143.0456671,2.021543007);(145.0613171,2.39671433);(165.0664025,1.204774496);(182.0453327,3.918747858);(192.0296827,1.082775572);(209.0562318,4.4751791);(246.0878662,1.052798565);(248.1035163,4.407998026);(249.0875319,1.440888313);(250.1191664,5.180484157);(251.103182,2.628188357);(265.046061,1.145965348);(267.0617111,1.18423);(276.0984309,6.282280488);(277.0824465,2.59360433);(290.0776955,1.169499057);(292.0933455,3.541513551);(294.1089956,13.32568145);(295.0930112,2.558682818);(320.0882602,4.474697291);(321.0722758,2.034900787);(338.0988249,10.36770274)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(26.003074,2.437457665);(41.99798862,37.90960212);(44.01363868,6.191090833);(44.99765427,2.678501354);(58.02928875,2.23246266);(69.99290324,1.790749583);(70.02928875,1.193772053);(72.0085533,2.576771246);(84.04493881,0.9111322819);(86.02420337,2.506043352);(97.04018778,1.419837441);(99.05583784,4.464479649);(100.0398534,1.252976574);(127.0507525,2.878173082);(128.0347681,1.865423985);(136.0398534,1.880526793);(138.0555035,1.119600721);(143.0456671,2.425930559);(145.0613171,2.790700231);(148.0398534,1.467391357);(150.0555035,1.551334572);(163.0507525,1.757240955);(165.0664025,2.000630217);(168.0296827,0.9494763622);(192.0296827,1.556588788);(194.0453327,1.09554093);(209.0562318,2.650007646);(248.1035163,2.190608525);(250.1191664,1.448402708);(276.0984309,1.620583088);(290.0776955,1.186962671)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(194.04478,21.71);(194.04478,21.71);(194.04478,21.71);(194.04478,21.71);(276.09788,25.02);(276.09788,25.02);(276.09788,25.02);(276.09788,25.02);(277.0819,23.39);(277.0819,23.39);(277.0819,23.39);(279.09755,21.72);(279.09755,21.72);(279.09755,21.72);(279.09755,21.72);(294.10845,32.44);(294.10845,32.44);(294.10845,32.44);(294.10845,32.44);(294.10845,32.44);(294.10845,32.44);(305.07681,28.79);(305.07681,28.79);(305.07681,28.79);(305.07681,28.79);(305.07681,28.79);(322.10336,100.0);(322.10336,100.0);(322.10336,100.0);(322.10336,100.0);(322.10336,100.0);(323.08738,28.87);(323.08738,28.87);(323.08738,28.87);(323.08738,28.87);(340.11393,87.37);(340.11393,87.37);(340.11393,87.37);(340.11393,87.37)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(41.00219,18.76);(150.05495,52.67);(172.06043,14.61);(194.04478,45.68);(194.04478,45.68);(194.04478,45.68);(194.04478,45.68);(196.06043,25.57);(196.06043,25.57);(196.06043,25.57);(196.06043,25.57);(211.07133,20.45);(211.07133,20.45);(211.07133,20.45);(211.07133,20.45);(221.05568,11.62);(221.05568,11.62);(223.07133,10.78);(223.07133,10.78);(235.07133,38.97);(235.07133,38.97);(237.08698,12.65);(237.08698,12.65);(246.08732,18.89);(247.07133,15.04);(247.07133,15.04);(248.10297,68.65);(248.10297,68.65);(249.08698,36.49);(249.08698,36.49);(250.11862,24.33);(251.10263,32.93);(251.10263,32.93);(276.09788,47.13);(276.09788,47.13);(276.09788,47.13);(276.09788,47.13);(277.0819,84.26);(277.0819,84.26);(277.0819,84.26);(278.11353,12.11);(278.11353,12.11);(279.09755,47.91);(279.09755,47.91);(279.09755,47.91);(279.09755,47.91);(294.10845,100.0);(294.10845,100.0);(294.10845,100.0);(294.10845,100.0);(294.10845,100.0);(294.10845,100.0);(295.09246,11.28);(305.07681,61.25);(305.07681,61.25);(305.07681,61.25);(305.07681,61.25);(305.07681,61.25);(322.10336,18.79);(322.10336,18.79);(322.10336,18.79);(322.10336,18.79);(322.10336,18.79);(323.08738,24.13);(323.08738,24.13);(323.08738,24.13);(323.08738,24.13)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(44.04948,12.62);(72.04439,13.17);(88.0393,13.69);(99.05529,13.69);(107.01276,13.3);(119.01276,23.49);(123.04406,27.68);(146.02365,46.84);(148.0393,100.0);(150.05495,96.95);(152.0706,82.42);(161.03455,14.01);(163.0502,21.51);(165.06585,48.12);(167.0815,15.77);(192.02913,13.68);(192.02913,13.68);(194.04478,24.11);(194.04478,24.11);(194.04478,24.11);(194.04478,24.11);(196.06043,55.59);(196.06043,55.59);(196.06043,55.59);(196.06043,55.59);(198.07608,21.63);(198.07608,21.63);(198.07608,21.63);(198.07608,21.63);(211.07133,15.21);(211.07133,15.21);(211.07133,15.21);(211.07133,15.21);(221.05568,24.81);(221.05568,24.81);(223.07133,25.51);(223.07133,25.51);(233.05568,13.51);(233.05568,13.51);(235.07133,25.34);(235.07133,25.34);(248.10297,17.87);(248.10297,17.87);(249.08698,12.84);(249.08698,12.84);(251.10263,12.11);(251.10263,12.11);(253.0819,30.35);(253.0819,30.35);(270.10845,16.33);(296.1241,15.92);(296.1241,15.92);(296.1241,15.92);(296.1241,15.92)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(248.10406,8.25);(248.10406,8.25);(249.05169,6.85);(249.05169,6.85);(249.08808,5.36);(249.08808,5.36);(249.08808,5.36);(267.09865,9.89);(275.06735,7.12);(275.06735,7.12);(276.09898,11.62);(276.09898,11.62);(276.09898,11.62);(276.09898,11.62);(276.09898,11.62);(277.083,11.03);(277.083,11.03);(292.09389,5.46);(292.09389,5.46);(292.09389,5.46);(292.09389,5.46);(294.10954,37.51);(294.10954,37.51);(294.10954,37.51);(294.10954,37.51);(294.10954,37.51);(294.10954,37.51);(294.10954,37.51);(294.10954,37.51);(320.08881,44.7);(320.08881,44.7);(320.08881,44.7);(320.08881,44.7);(321.07282,13.47);(321.07282,13.47);(338.09937,100.0);(338.09937,100.0);(338.09937,100.0);(338.09937,100.0)
Predicted LC-MS/MS	Not Available	Negative	medium	View Spectrum	(41.99854,38.26);(44.9982,41.37);(58.02984,23.79);(136.0404,10.01);(138.05605,9.08);(163.0513,32.51);(165.06695,15.01);(170.04588,9.7);(209.05678,20.64);(221.05678,22.71);(221.05678,22.71);(223.07243,35.11);(223.07243,35.11);(246.08841,20.82);(246.08841,20.82);(248.10406,70.1);(248.10406,70.1);(249.08808,21.82);(249.08808,21.82);(249.08808,21.82);(250.11971,43.57);(250.11971,43.57);(251.10373,11.69);(251.10373,11.69);(276.09898,91.35);(276.09898,91.35);(276.09898,91.35);(276.09898,91.35);(276.09898,91.35);(277.083,33.71);(277.083,33.71);(290.07824,12.38);(290.07824,12.38);(292.09389,14.75);(292.09389,14.75);(292.09389,14.75);(292.09389,14.75);(294.10954,100.0);(294.10954,100.0);(294.10954,100.0);(294.10954,100.0);(294.10954,100.0);(294.10954,100.0);(294.10954,100.0);(294.10954,100.0);(320.08881,15.06);(320.08881,15.06);(320.08881,15.06);(320.08881,15.06);(338.09937,17.52);(338.09937,17.52);(338.09937,17.52);(338.09937,17.52)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(40.01927,10.69);(41.00329,9.09);(41.99854,100.0);(44.9982,19.18);(58.02984,8.21);(124.0404,7.85);(129.06695,9.42);(129.06695,9.42);(136.0404,19.5);(138.05605,22.91);(143.04622,10.62);(146.02475,6.35);(148.0404,10.2);(150.05605,20.34);(163.0513,28.46);(165.06695,25.47);(191.04622,8.11);(191.04622,8.11);(221.05678,9.09);(221.05678,9.09);(223.07243,11.84);(223.07243,11.84);(235.07243,8.64);(235.07243,8.64);(246.08841,13.88);(246.08841,13.88);(248.10406,43.14);(248.10406,43.14);(249.08808,32.27);(249.08808,32.27);(249.08808,32.27);(250.11971,20.74);(250.11971,20.74);(251.10373,6.69);(251.10373,6.69);(274.08333,7.58);(274.08333,7.58);(274.08333,7.58);(275.06735,6.05);(275.06735,6.05);(276.09898,35.81);(276.09898,35.81);(276.09898,35.81);(276.09898,35.81);(276.09898,35.81);(277.083,13.78);(277.083,13.78);(294.10954,7.09);(294.10954,7.09);(294.10954,7.09);(294.10954,7.09);(294.10954,7.09);(294.10954,7.09);(294.10954,7.09);(294.10954,7.09)

Food Sources

	Name	Group
	Prickly pear	Fruit, Tropical fruits	Publications	Show
	Swiss chard	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

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Showing entry for glutamine-betaxanthin