PhytoHub: Showing entry for Methionine sulfoxide-betaxanthin

Methionine sulfoxide-betaxanthin

Identification

PhytoHub ID

PHUB000437

Name

Methionine sulfoxide-betaxanthin

Systematic Name

Not Available

Synonyms

Miraxanthin I

CAS Number

5296-79-7

Average Mass

358.37

Monoisotopic Mass

358.083472102

Chemical Formula

C₁₄H₁₈N₂O₇S

IUPAC Name

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

InChI Key

KRWNKOCPQBHMPM-PVDTWJDUSA-N

InChI Identifier

InChI=1S/C14H18N2O7S/c1-24(23)5-3-9(12(17)18)15-4-2-8-6-10(13(19)20)16-11(7-8)14(21)22/h2,4,6,9,11,16H,3,5,7H2,1H3,(H,17,18)(H,19,20)(H,21,22)/b8-2-,15-4?/t9-,11-,24?/m0/s1

SMILES

[H][C@]1(C\C(=C/C=N[C@@H](CCS(C)=O)C(O)=O)C=C(N1)C(O)=O)C(O)=O

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 8.37e-01 g/l
LogS (ALOGPS): -2.63
LogP (ALOGPS): 0.16
Hydrogen Acceptors: 9
Hydrogen Donors: 4
Rotatable Bond Count: 8
Polar Surface Area: 153.35999999999999
Refractivity: 87.1577
Polarizability: 34.91555372553645
Formal Charge: 0
Physiological Charge: -1
pKa (strongest basic): 8.421228869450063
pKa (strongest acidic): 1.4906699877011316
Number of Rings: 1
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: No
Veber's Rule: No
MDDR-like Rule: No

External Links

PubChem: 5281200
KEGG: 08554
ChEBI: 6945
PeakForestCompound: 000368

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", "Carboxylic acids", "Dialkylamines", "Enamines", "Hydrocarbon derivatives", "Organic oxides", "Organopnictogen compounds", "Propargyl-type 1,3-dipolar organic compounds", "Shiff bases", "Sulfinyl compounds", "Sulfoxides", "Tetrahydropyridines", "Thia fatty acids", "Tricarboxylic acids and derivatives"]
External Descriptor Annotations: Not Available
Substituent Names: ["Aldimine", "Aliphatic heteromonocyclic compound", "Amine", "Amino acid", "Azacycle", "Carbonyl group", "Carboxylic acid", "Enamine", "Fatty acyl", "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", "Organosulfur compound", "Propargyl-type 1,3-dipolar organic compound", "Secondary aliphatic amine", "Secondary amine", "Shiff base", "Sulfinyl compound", "Sulfoxide", "Tetrahydropyridine", "Thia fatty acid", "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	(27.02292522,2.084746459);(44.99710422,11.33011458);(60.97426012,1.589361308);(62.98990932,3.126298472);(63.99773392,4.08782041);(65.00555852,2.001471408);(77.00555852,2.843283559);(85.02840262,1.445272433);(149.0266851,1.511073785);(150.0549496,2.068736903);(165.0658474,3.028982403);(182.0447778,1.962922227);(194.0447778,4.513485473);(196.060427,2.167934397);(209.0556756,2.268619196);(210.0635002,1.550170985);(227.0610567,2.127181389);(228.0688813,1.741185931);(249.086974,6.913568623);(267.061153,4.080818561);(293.0768022,3.609816717);(294.0846268,1.633672596);(295.0924514,3.977419873);(296.100276,2.451215351);(311.0696073,1.97776614);(312.0774319,4.944705077);(313.0852565,4.843091443);(314.0930811,3.834921823);(340.072346,2.719804025);(341.0801706,5.176659422);(343.0594355,2.387879027)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(91.02176084,3.019585186);(93.03741091,1.114764417);(103.0217608,0.6234407907);(118.0326599,0.7077048376);(131.0166755,1.145844684);(149.0272401,2.880671916);(150.0555035,0.5895925144);(164.0381392,2.354627751);(166.0537892,0.6482427772);(168.0296827,0.893262556);(170.0453327,0.6742375025);(182.0453327,0.6684887671);(190.0537892,0.7184585467);(194.0453327,2.36335533);(211.0718818,1.122504037);(249.0875319,1.944770577);(267.0803383,2.637560392);(277.0824465,0.8547759227);(279.0980966,0.7730411939);(293.0773611,0.8470471317);(295.075253,3.549662638);(295.0930112,3.491379681);(297.090903,1.530885601);(297.1086613,2.079393986);(311.0701676,1.048201326);(313.0858176,20.19228419);(315.1014677,1.454200554);(323.0701676,2.374960488);(341.0807323,10.7375275);(343.0599968,1.083736673);(359.0912969,25.87579053)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(91.02176084,4.893787633);(103.0217608,1.669949212);(118.0326599,3.769675722);(124.0398534,1.619650104);(149.0272401,0.8463975872);(150.0555035,12.65648859);(164.0381392,3.061037382);(165.0664025,0.7760907817);(168.0296827,2.128977964);(170.0453327,0.7463200093);(176.0347681,1.43461216);(176.0381392,1.267321467);(192.0296827,1.10037826);(194.0453327,19.08414838);(196.0609828,1.648452204);(211.0718818,1.55480803);(240.0694393,1.424184362);(242.0850894,1.019527685);(249.0875319,2.426943198);(251.103182,1.459774658);(267.0803383,7.035050637);(269.0959884,1.137148813);(293.0773611,0.7978058948);(295.075253,4.299249371);(295.0930112,0.801816944);(297.090903,1.827631504);(311.0701676,0.7554615263);(313.0858176,12.20375179);(315.1014677,1.854674811);(341.0807323,2.147796437);(359.0912969,2.551086885)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(27.0234751,2.198356172);(29.03912516,1.767474769);(75.02684622,1.462515231);(85.0289544,2.744487512);(87.04460446,2.433546328);(91.02176084,2.26839264);(100.0398534,2.367682605);(102.0555035,2.263904291);(103.0217608,5.099200601);(112.0398534,2.46386988);(118.0326599,1.594306177);(124.0398534,4.173021611);(136.0398534,6.100555936);(148.0432246,1.386651879);(150.0555035,3.085405863);(163.0507525,2.822774691);(164.0711536,2.644128249);(168.0296827,1.753845232);(170.0453327,1.59935154);(182.0453327,2.67004208);(182.06396,2.214221717);(194.0453327,2.942450788);(206.0275745,1.872855628);(211.0718818,1.987743379);(240.0694393,1.777548454);(249.0875319,23.9044077);(251.103182,2.172513531);(267.0803383,4.102359083);(297.090903,1.672274724);(311.0701676,2.058230042);(315.1014677,2.395881665)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(17.00273965,0.806972685);(44.97989603,1.180427307);(46.9955461,0.3221123345);(60.97481065,2.12860512);(62.99046072,41.90697179);(65.00611078,0.6829667969);(91.02176084,0.5710713195);(146.0275745,0.5143668929);(147.0115901,0.3351067882);(162.0224891,0.8587088413);(164.0381392,1.896792232);(166.0537892,0.3083541237);(182.0453327,1.101643751);(192.0296827,0.3092653344);(194.0453327,0.4415901887);(196.0609828,0.3933460202);(209.0562318,1.034549597);(249.0875319,0.7633994639);(251.103182,1.899047884);(267.0803383,0.3580215138);(269.0959884,1.531223838);(277.0824465,0.7587993069);(279.0617111,0.5045844931);(291.0617111,0.7549850519);(293.0773611,3.242197024);(295.075253,1.565688725);(295.0930112,1.627236147);(311.0701676,1.353118802);(313.0858176,8.683336148);(339.0650822,2.985549549);(357.0756469,19.17996093)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(17.00273965,2.960334148);(44.97989603,7.597169096);(48.97481065,0.3624537152);(60.97481065,4.954905003);(62.99046072,69.39999791);(65.00611078,0.3553406174);(100.0398534,0.3258179254);(138.0555035,0.3398575525);(163.0507525,0.2239204873);(164.0347681,0.3690969943);(164.0381392,0.2718803719);(165.0664025,0.371782134);(180.0296827,0.2541259495);(182.0453327,0.8365591392);(192.0296827,0.3015422694);(209.0562318,0.9121300811);(249.0875319,0.662873127);(251.103182,0.6199095255);(267.0803383,0.5146074318);(269.0959884,0.8544186889);(277.0824465,0.4253461805);(279.0617111,0.5544212951);(291.0617111,0.5920363678);(293.0773611,0.83122954);(295.075253,0.7276351476);(295.0930112,0.3991064807);(311.0701676,0.3981979572);(313.0858176,1.808603216);(339.0650822,0.3098767079);(341.0443468,0.2386104386);(357.0756469,1.226214499)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(17.00273965,6.554373837);(44.97989603,12.85319497);(44.99765427,1.048239215);(46.9955461,1.404715388);(60.97481065,7.048074999);(62.99046072,47.16353767);(70.02928875,0.5415890135);(86.02420337,0.8831786196);(98.02420337,1.388925647);(100.0398534,2.869459207);(118.0326599,1.471900018);(146.0275745,0.977798762);(150.0555035,1.124115656);(162.0224891,0.6409118026);(163.0507525,1.196949658);(164.0381392,0.7746706768);(165.0664025,1.416927534);(168.0296827,0.5434847119);(170.0453327,0.5865191636);(178.0504181,0.500760136);(180.0296827,0.4985294322);(182.0453327,0.6191465589);(192.0296827,1.002695673);(194.0453327,0.9120260737);(209.0562318,1.562056454);(249.0875319,1.363813868);(251.103182,0.9643984791);(267.0803383,0.5086334309);(269.0959884,0.6021111315);(277.0824465,0.4912507243);(293.0773611,0.4860114969)

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

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Showing entry for Methionine sulfoxide-betaxanthin