precursor

Showing entry for Ethanolamine-betaxanthin

Identification

PhytoHub ID
PHUB000455
Name
Ethanolamine-betaxanthin
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
254.242
Monoisotopic Mass
254.090271559
Chemical Formula
C11H14N2O5
IUPAC Name
(2S,4E)-4-[(2E)-2-[(2-hydroxyethyl)imino]ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid
InChI Key
NNZFPQMVIVEAPP-TUKBYBJDSA-N
InChI Identifier
InChI=1S/C11H14N2O5/c14-4-3-12-2-1-7-5-8(10(15)16)13-9(6-7)11(17)18/h1-2,5,9,13-14H,3-4,6H2,(H,15,16)(H,17,18)/b7-1-,12-2+/t9-/m0/s1
SMILES
[H][C@]1(C\C(=C/C=N/CCO)C=C(N1)C(O)=O)C(O)=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
5.86e-01 g/l
LogS (ALOGPS)
-2.64
LogP (ALOGPS)
0.09
Hydrogen Acceptors
7
Hydrogen Donors
4
Rotatable Bond Count
5
Polar Surface Area
119.22000000000001
Refractivity
64.02610000000001
Polarizability
25.293809594307035
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
9.541927161324207
pKa (strongest acidic)
3.7032211031752826
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
["Alkanolamines", "Amino acids", "Azacyclic compounds", "Carbonyl compounds", "Carboxylic acids", "Dialkylamines", "Dicarboxylic acids and derivatives", "Enamines", "Hydrocarbon derivatives", "Organic oxides", "Organopnictogen compounds", "Primary alcohols", "Propargyl-type 1,3-dipolar organic compounds", "Shiff bases", "Tetrahydropyridines"]
External Descriptor Annotations
Not Available
Substituent Names
["Alcohol", "Aldimine", "Aliphatic heteromonocyclic compound", "Alkanolamine", "Amine", "Amino acid", "Azacycle", "Carbonyl group", "Carboxylic acid", "Dicarboxylic acid or derivatives", "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", "Primary alcohol", "Propargyl-type 1,3-dipolar organic compound", "Secondary aliphatic amine", "Secondary amine", "Shiff base", "Tetrahydropyridine"]

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(31.01783932,5.334169556);(43.01783932,1.945341413);(44.99710422,6.595532886);(45.03348852,3.46865903);(80.04947222,1.958008589);(110.0600355,2.280302386);(123.0678601,2.421592596);(124.0756847,3.774785603);(150.0549496,5.200548056);(163.0865825,4.109095398);(165.0658474,3.235853921);(165.1022317,3.767489669);(168.0291286,1.773733957);(177.0658474,1.808769079);(179.0814966,5.013610543);(181.0369532,1.752062472);(182.0447778,3.435801143);(184.0842353,2.271419055);(194.0447778,5.295463785);(196.060427,2.965535037);(207.0764107,1.968525188);(208.0842353,2.540870588);(209.0556756,2.150677163);(209.0920599,1.861335929);(210.0998845,2.235219559);(223.0713248,4.338703894);(224.0791494,1.772053274);(225.086974,2.662202009);(236.0791494,4.780908241);(237.086974,5.571958144);(253.0818881,1.709771837)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(42.03437413,0.3653554738);(45.03403978,1.532268269);(58.02928875,0.6550363236);(60.04493881,5.907504289);(62.06058888,1.890359569);(72.04493881,0.5802204529);(82.02928875,0.5040838126);(84.04493881,0.4590900082);(86.06058888,0.9326197893);(120.0449388,0.536842197);(150.0555035,0.8441288289);(163.087138,1.289894026);(168.0296827,1.06476388);(170.0453327,0.8026430798);(172.0609828,0.4217078852);(182.0453327,0.8059831131);(191.0820526,2.778528139);(193.0613171,0.4335002786);(193.0977027,0.7745725419);(194.0453327,3.028082759);(196.0609828,0.5284607642);(198.0766329,0.3542067772);(207.0769672,0.6351839637);(209.0926173,13.99164259);(211.0718818,1.674030472);(211.1082673,0.6795036125);(219.0769672,1.680819325);(223.0718818,1.351476319);(225.0875319,0.4025908482);(237.0875319,14.36083038);(255.0980966,38.73407023)
Predicted LC-MS/MSNot AvailablePositivemedView Spectrum(42.03437413,2.882111036);(44.05002419,0.8380544915);(45.03403978,3.078860453);(56.01363868,1.507392868);(60.04493881,9.730604994);(62.06058888,0.7173768742);(72.04493881,2.213516551);(124.0398534,2.051966302);(124.0762389,0.8235005249);(134.0605889,0.6755470852);(136.0762389,1.597729013);(138.091889,1.183741684);(150.0555035,13.60900966);(163.087138,3.628070922);(165.0664025,1.046376339);(168.0296827,2.351880715);(170.0453327,0.841197039);(176.0347681,1.314806152);(177.0664025,0.9157463489);(178.0504181,1.04365931);(191.0820526,4.896965181);(193.0977027,1.43422007);(194.0453327,16.20476589);(196.0609828,2.243291727);(198.0766329,0.726473621);(209.0926173,9.200530911);(211.0718818,1.129622925);(219.0769672,0.9050848211);(223.0718818,0.8710425566);(237.0875319,6.048147635);(255.0980966,4.288706298)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(27.0234751,1.144608346);(28.01872406,1.503904761);(31.01838972,1.395383118);(42.03437413,14.27951799);(43.01838972,1.180475671);(44.05002419,2.203526537);(45.03403978,5.829656343);(51.0234751,2.043705883);(54.03437413,1.31035346);(56.01363868,1.235770623);(60.04493881,5.975150371);(98.02420337,1.512764699);(104.0136387,1.77160425);(106.0656743,1.653059942);(112.0398534,2.101576374);(120.0449388,4.809822647);(122.0605889,1.255562098);(123.0446045,1.19533683);(124.0398534,5.332102281);(136.0398534,7.910880763);(136.0762389,1.895603128);(150.0555035,6.643180639);(163.0507525,5.962515815);(163.087138,3.2725778);(165.0664025,1.187559917);(168.0296827,1.786712839);(170.0453327,1.484673835);(177.0664025,2.868824647);(182.0453327,1.933217108);(191.0820526,4.71893096);(194.0453327,2.601440321)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(17.00273965,0.5357239496);(29.00273965,1.420663109);(31.01838972,0.6547966263);(42.03437413,0.3953182493);(43.01838972,0.4440403598);(56.01363868,0.3453101269);(58.02928875,2.505072618);(60.04493881,3.60281423);(138.0555035,0.5682791861);(163.0507525,0.3259133648);(163.087138,0.3104190835);(165.0664025,0.7384521122);(165.102788,1.120935511);(177.0664025,0.347945638);(179.0820526,1.089960182);(180.0296827,0.4419171791);(182.0453327,2.400090514);(191.0820526,2.498705907);(192.0296827,0.6435616399);(194.0453327,0.6216463074);(196.0609828,0.9165448409);(205.0613171,0.283155062);(207.0405817,0.3362056162);(207.0769672,1.379007449);(209.0562318,4.471339694);(209.0926173,9.867932958);(221.0562318,0.7617430894);(223.0718818,4.478668442);(235.0718818,9.344136304);(237.0511464,0.7351446125);(253.0824465,46.41455604)
Predicted LC-MS/MSNot AvailableNegativemedView Spectrum(29.00273965,0.7138308759);(42.03437413,2.2599775);(43.01838972,1.395161549);(56.01363868,0.6094574877);(58.02928875,3.573179568);(60.04493881,6.907229012);(136.0398534,2.120755993);(138.0555035,2.558129866);(161.0714879,0.601094731);(163.0507525,1.063938219);(163.087138,1.781448621);(164.0347681,0.8718878399);(165.0664025,1.345355395);(165.102788,2.116095806);(177.0664025,1.779331011);(179.0820526,3.049340825);(180.0296827,1.002611395);(182.0453327,5.304175021);(189.0664025,0.717155844);(191.0820526,7.601053232);(192.0296827,1.185157502);(194.0453327,0.6675833031);(205.0613171,1.30469725);(207.0405817,0.665277815);(207.0769672,2.445232246);(209.0562318,4.373573786);(209.0926173,9.961995316);(221.0562318,1.426500071);(223.0718818,4.216265705);(235.0718818,8.645975516);(253.0824465,17.7365317)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(26.003074,2.197206616);(28.01872406,1.329854017);(29.00273965,4.686243379);(40.01872406,3.659739628);(41.00273965,2.577539423);(42.03437413,5.676469805);(43.01838972,8.44890137);(44.99765427,4.363095983);(53.99798862,1.204813297);(56.01363868,3.946349596);(58.02928875,13.86003322);(60.04493881,9.316559307);(70.02928875,2.507595087);(72.04493881,1.10359976);(86.02420337,3.461886496);(88.03985343,1.483409357);(124.0398534,1.626288246);(136.0398534,3.063289055);(138.0555035,1.610095207);(148.0398534,1.804519886);(150.0555035,2.417084699);(163.0507525,3.882238399);(163.087138,1.44765642);(165.0664025,3.585879405);(177.0664025,2.298785153);(179.0820526,1.467061431);(182.0453327,1.093861176);(191.0820526,1.102363787);(192.0296827,2.057344916);(194.0453327,1.062838827);(209.0562318,1.657397055)

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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