precursor

Showing entry for Methionine-betaxanthin

Identification

PhytoHub ID
PHUB000438
Name
Methionine-betaxanthin
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
342.37
Monoisotopic Mass
342.088557482
Chemical Formula
C14H18N2O6S
IUPAC Name
(2S,4E)-4-[(2Z)-2-{[(1S)-1-carboxy-3-(methylsulfanyl)propyl]imino}ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid
InChI Key
OOEBWEUZBRBRQY-AIJRUOFWSA-N
InChI Identifier
InChI=1S/C14H18N2O6S/c1-23-5-3-9(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-/m0/s1
SMILES
[H][C@]1(C\C(=C/C=N\[C@@H](CCSC)C(O)=O)C=C(N1)C(O)=O)C(O)=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.41e-01 g/l
LogS (ALOGPS)
-3.39
LogP (ALOGPS)
0.74
Hydrogen Acceptors
8
Hydrogen Donors
4
Rotatable Bond Count
8
Polar Surface Area
136.29
Refractivity
85.401
Polarizability
33.67012828532606
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
8.70823047353023
pKa (strongest acidic)
1.7636115798358285
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

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", "Dialkylthioethers", "Enamines", "Hydrocarbon derivatives", "Organic oxides", "Organopnictogen compounds", "Propargyl-type 1,3-dipolar organic compounds", "Shiff bases", "Sulfenyl compounds", "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", "Dialkylthioether", "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", "Sulfenyl compound", "Tetrahydropyridine", "Thia fatty acid", "Thioether", "Tricarboxylic acid or derivatives"]

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(27.02292522,1.491726281);(44.97934602,2.294935888);(44.99710422,2.161970508);(46.99499522,3.31709202);(48.00281982,2.928732907);(61.01064442,3.939974188);(133.031771,3.280174307);(148.0393004,2.218856032);(150.0549496,2.54164067);(165.0658474,4.504771787);(174.058318,1.475482278);(182.0447778,2.244136791);(194.0447778,2.991890603);(196.060427,2.478519665);(207.0400264,1.501737295);(209.0556756,2.593628893);(210.0635002,1.789487965);(211.0661426,2.436996523);(212.0739672,1.994781932);(266.0533284,1.520160533);(267.061153,3.46013553);(294.0846268,3.186423807);(295.0746932,2.265662934);(295.0924514,6.125021827);(296.0825178,5.664487877);(297.0903424,12.86903273);(298.0932788,2.121034365);(298.098167,4.393155388);(324.0774319,2.703601013);(325.0852565,5.068792313);(327.0645214,2.435955147)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(75.02684622,3.202569813);(77.04249629,1.231842506);(87.02684622,0.646398021);(102.0377453,0.7775771016);(115.0217608,1.162682632);(133.0323255,3.047231905);(148.0432246,2.47151566);(150.0555035,0.6088683323);(150.0588746,0.7176947963);(168.0296827,0.8937654737);(170.0453327,0.6724972058);(174.0588746,0.7434373872);(182.0453327,0.6847221244);(192.0296827,0.5728248884);(194.0453327,2.414388835);(211.0718818,1.128857736);(249.0875319,1.492607361);(251.0854237,3.105351796);(277.0824465,0.9217009487);(279.0803383,3.493345425);(281.0596029,0.6050015488);(281.0959884,1.063329328);(295.075253,0.9364727786);(295.0930112,3.712067391);(297.090903,21.23539723);(297.1086613,1.048914385);(299.1065531,1.299196252);(307.075253,1.693696823);(325.0858176,8.398086047);(327.0650822,2.662186732);(343.0963823,27.35577153)
Predicted LC-MS/MSNot AvailablePositivemedView Spectrum(46.9955461,0.8104502819);(75.02684622,5.165021592);(87.02684622,1.679791057);(102.0377453,3.885515459);(124.0398534,1.603012459);(133.0323255,0.9145337689);(144.0119244,0.7889675083);(148.0432246,3.017994776);(150.0555035,12.56243037);(160.0432246,1.14592217);(165.0664025,0.7738347081);(168.0296827,2.047814904);(176.0347681,1.422858874);(192.0296827,1.074774527);(194.0453327,19.23997299);(196.0609828,1.58911458);(211.0718818,1.50042083);(224.0745247,1.419875607);(226.0901748,1.016653627);(249.0875319,4.114187149);(251.0854237,8.155482415);(251.103182,1.056914289);(253.1010738,1.133998455);(279.0803383,2.803401872);(281.0959884,1.237774271);(295.0930112,1.753623741);(297.090903,12.1097959);(297.1086613,0.7812401807);(299.1065531,1.028146954);(325.0858176,1.651009023);(343.0963823,2.515465656)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(27.0234751,1.304680251);(46.9955461,3.086734745);(51.0234751,1.462820791);(61.01119616,2.413901128);(73.01119616,1.726206594);(75.02684622,5.742009465);(77.04249629,2.098063684);(87.02684622,8.580754628);(98.02420337,1.278937477);(100.0398534,1.186217499);(102.0377453,3.698943205);(112.0398534,2.335844343);(114.0377453,2.030575996);(122.0242034,1.204432006);(124.0398534,4.896079634);(133.0323255,1.373901839);(136.0398534,7.618454151);(148.0432246,1.387022782);(150.0555035,3.980793468);(163.0507525,3.507667945);(166.0690454,3.250635005);(182.0453327,1.541792481);(194.0453327,2.343883388);(208.0432246,1.922187991);(224.0745247,2.212261766);(227.0854237,1.683888794);(235.0718818,3.324367211);(249.0875319,4.933273409);(251.0854237,11.29841327);(281.0596029,5.354884356);(297.1086613,1.220370699)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(44.97989603,2.031803243);(46.9955461,26.78281033);(75.02684622,0.9681174726);(100.0398534,0.3425517578);(130.0326599,0.574994271);(131.0166755,0.4988784072);(138.0555035,0.3418277797);(146.0275745,1.243289943);(148.0432246,2.798843699);(150.0588746,0.4505902999);(164.0347681,0.2999007255);(180.0296827,0.3065824712);(182.0453327,1.433774258);(192.0296827,0.3874659872);(194.0453327,0.5391935811);(196.0609828,0.5036071489);(209.0562318,1.342069824);(249.0875319,1.444913456);(251.0854237,0.6589432069);(251.103182,1.282432764);(253.1010738,2.395813437);(277.0824465,1.018287082);(279.0803383,0.9025473564);(281.0596029,0.34576004);(293.0773611,4.003590732);(295.075253,1.76406304);(295.0930112,2.423114519);(297.090903,12.76871853);(323.0701676,2.061651188);(325.0494321,0.7596747174);(341.0807323,27.32418873)
Predicted LC-MS/MSNot AvailableNegativemedView Spectrum(44.97989603,6.141610699);(46.9955461,47.13774764);(102.0377453,0.8273550091);(131.0166755,0.4621740749);(132.0119244,0.6947392919);(136.0398534,0.9305034999);(138.0555035,1.116344651);(146.0275745,1.036942597);(148.0432246,1.294246252);(163.0507525,0.5524606847);(164.0347681,0.8641629538);(165.0664025,0.7918512813);(180.0296827,0.4847701664);(182.0453327,2.332090859);(192.0296827,0.7495063471);(209.0562318,2.590455204);(249.0697737,0.6962949723);(249.0875319,1.768684183);(251.0854237,2.722914561);(251.103182,0.7668892369);(253.1010738,3.426244291);(277.0824465,0.5169982445);(279.0803383,1.3020712);(281.0596029,0.8045168919);(293.0773611,1.336849302);(295.075253,1.89507487);(295.0930112,0.6551445276);(297.090903,8.068637037);(323.0701676,0.6984780708);(325.0494321,1.408829017);(341.0807323,5.925412388)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(44.97989603,7.748509675);(44.99765427,1.319835071);(46.9955461,62.66659664);(61.01119616,0.4858617932);(70.02928875,0.6794128229);(86.02420337,1.113067695);(88.03985343,0.4540885845);(98.02420337,0.7267289005);(100.0220952,0.5904149639);(100.0398534,1.05252362);(102.0377453,2.304237687);(130.0326599,0.7658858269);(132.0119244,1.610503643);(136.0398534,0.9802685618);(138.0555035,0.6292586007);(146.0275745,1.269153647);(148.0398534,1.06222509);(148.0432246,1.505773782);(150.0555035,1.122990467);(163.0507525,1.487240713);(165.0664025,1.628830447);(168.0296827,0.6843000846);(178.0504181,0.6281937949);(182.0453327,0.6026620247);(184.0609828,0.4672502057);(192.0296827,1.213198017);(194.0453327,0.6344856402);(209.0562318,1.498930909);(249.0875319,0.9898105029);(251.0854237,1.209459497);(253.1010738,0.8683010921)

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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