Threonine-betaxanthin
precursor
Showing entry for Threonine-betaxanthin
Identification
- PhytoHub ID
- PHUB000453
- Name
- Threonine-betaxanthin
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 312.278
- Monoisotopic Mass
- 312.095750863
- Chemical Formula
- C13H16N2O7
- IUPAC Name
- (2S,4E)-4-[(2Z)-2-[(1-carboxy-2-hydroxypropyl)imino]ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid
- InChI Key
- QRPJLYZEYIAPNC-OUMWIEETSA-N
- InChI Identifier
InChI=1S/C13H16N2O7/c1-6(16)10(13(21)22)14-3-2-7-4-8(11(17)18)15-9(5-7)12(19)20/h2-4,6,9-10,15-16H,5H2,1H3,(H,17,18)(H,19,20)(H,21,22)/b7-2-,14-3-/t6?,9-,10?/m0/s1
- SMILES
[H][C@]1(C\C(=C/C=N\C(C(C)O)C(O)=O)C=C(N1)C(O)=O)C(O)=O
- Structure
Structure for Threonine-betaxanthin
Calculated Properties
- Solubility (ALOGPS)
- 4.44e-01 g/l
- LogS (ALOGPS)
- -2.85
- LogP (ALOGPS)
- 0.30
- Hydrogen Acceptors
- 9
- Hydrogen Donors
- 5
- Rotatable Bond Count
- 6
- Polar Surface Area
- 156.51999999999998
- Refractivity
- 74.2748
- Polarizability
- 29.407504932664814
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- 7.738497324312042
- pKa (strongest acidic)
- 1.588439160224744
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
No external links
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", "Beta hydroxy acids and derivatives", "Carbonyl compounds", "Carboxylic acids", "Dialkylamines", "Enamines", "Hydrocarbon derivatives", "Organic oxides", "Organopnictogen compounds", "Propargyl-type 1,3-dipolar organic compounds", "Secondary alcohols", "Shiff bases", "Tetrahydropyridines", "Tricarboxylic acids and derivatives"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["Alcohol", "Aldimine", "Aliphatic heteromonocyclic compound", "Amine", "Amino acid", "Azacycle", "Beta-hydroxy acid", "Carbonyl group", "Carboxylic acid", "Enamine", "Hydrocarbon derivative", "Hydropyridine", "Hydroxy acid", "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 alcohol", "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 | (27.02292522,2.59800759);(29.00219012,1.383840099);(43.01783932,3.618521625);(44.02566392,4.178396899);(44.99710422,9.648794785);(45.03348852,5.67155473);(46.04131312,1.472634324);(103.0389659,3.413257781);(144.0655129,1.30741234);(150.0549496,1.868287161);(165.0658474,4.373504116);(181.0733375,2.139877688);(182.0447778,1.864822539);(182.0811621,1.751568213);(194.0447778,4.287917944);(196.060427,2.059588949);(207.0400264,1.973779408);(209.0556756,2.59535827);(210.0635002,2.105155837);(211.0713248,1.491486929);(221.0920599,5.60018714);(223.0713248,2.262358763);(265.0818881,2.456738563);(266.0897127,3.967330559);(267.061153,2.792084225);(267.0975373,5.134439643);(268.0689776,1.331101008);(268.1053619,4.821417106);(294.0846268,4.059868324);(295.0924514,6.265969603);(297.0717163,1.50473784) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (45.03403978,0.5579014915);(85.0289544,1.806364249);(87.04460446,0.3925373809);(100.0398534,0.7677621997);(102.0555035,0.5697410914);(103.0395191,1.578692172);(118.0504181,1.387862806);(120.0660682,0.3648793061);(124.0398534,0.206663314);(126.0555035,0.3074538507);(140.0347681,0.2252533865);(144.0660682,0.3470451266);(150.0555035,0.3463548415);(168.0296827,0.7589554643);(170.0453327,0.5840890239);(172.0609828,0.220784399);(182.0453327,0.5704913711);(192.0296827,0.4729294224);(194.0453327,1.977639229);(196.0609828,0.3227890703);(211.0718818,0.7841685151);(221.0926173,0.8080913393);(247.0718818,0.385678196);(249.0875319,11.9222408);(251.103182,1.789196197);(265.0824465,0.279869073);(267.0980966,6.982019155);(269.1137466,0.4054613505);(277.0824465,9.095038369);(295.0930112,39.07866901);(313.1035759,14.70337881) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (45.03403978,0.7542145857);(72.04493881,1.780448429);(85.0289544,1.509619891);(100.0398534,2.022086756);(102.0555035,0.9625798845);(103.0395191,0.6505786658);(112.0398534,1.481491728);(118.0504181,2.411132089);(124.0398534,1.452418238);(130.0504181,0.6577100209);(150.0555035,10.16818925);(168.0296827,2.06384676);(170.0453327,0.7541680389);(176.0347681,1.182153251);(178.0504181,0.5331321894);(182.0453327,0.5349018294);(192.0296827,1.047615595);(194.0453327,18.63162063);(194.0817182,0.87717083);(196.0609828,1.59764755);(198.0766329,0.7157744293);(211.0718818,0.7826978876);(221.0926173,4.444772574);(223.1082673,0.6979422013);(247.0718818,0.7734142986);(249.0875319,16.54548625);(251.103182,3.048969271);(267.0980966,7.690945019);(277.0824465,3.686920182);(295.0930112,8.628516265);(313.1035759,1.911835407) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (43.01838972,1.361569203);(45.03403978,2.041076744);(85.0289544,8.334627744);(87.04460446,1.964842441);(98.02420337,1.546518012);(100.0398534,8.520771015);(102.0555035,1.728177294);(103.0395191,2.159532593);(112.0398534,4.081140373);(118.0504181,1.927770393);(122.0242034,1.51555443);(124.0398534,5.108652353);(126.0555035,1.022780796);(136.0398534,7.619579369);(146.0242034,1.147035668);(148.0398534,1.187756053);(150.0555035,4.187710844);(162.0555035,1.944395285);(163.0507525,3.321395519);(164.0711536,2.685251323);(168.0296827,1.600398923);(170.0453327,1.365181322);(182.0453327,2.264918482);(192.0296827,1.070682603);(194.0453327,2.189451174);(194.0817182,1.198064358);(211.0718818,1.571920637);(221.0926173,3.943860206);(249.0875319,17.75849885);(251.103182,2.513654337);(295.0930112,1.117231655) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (72.0085533,0.3021352516);(72.04493881,0.8763618947);(100.0398534,1.094848378);(101.023869,0.4640704165);(114.019118,0.2961359474);(116.0347681,1.213385488);(118.0504181,2.572626223);(120.0660682,0.4081987147);(164.0347681,0.286821512);(180.0296827,0.3222013788);(182.0453327,1.569244495);(192.0296827,0.4011020038);(194.0453327,0.6027693492);(196.0609828,0.5319953094);(209.0562318,1.695043758);(221.0562318,0.7438252451);(221.0926173,1.316894939);(223.0718818,1.429723878);(223.1082673,4.450658474);(247.0718818,0.6694142768);(249.0511464,0.5057258638);(249.0875319,10.55407032);(251.0667965,0.3012384463);(265.046061,0.6194342735);(265.0824465,4.14811339);(267.0617111,4.363724039);(267.0980966,23.09043007);(275.0667965,0.2830574273);(293.0773611,8.32157851);(295.0566257,1.15335765);(311.0879258,25.41181308) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (57.03403978,0.9815270765);(72.0085533,1.147480967);(72.04493881,3.076855444);(100.0398534,1.616269095);(101.023869,0.5176762383);(116.0347681,1.122488053);(118.0504181,1.348399017);(136.0398534,0.8237790614);(138.0555035,0.9893221572);(163.0507525,0.5172170562);(164.0347681,0.8538670174);(165.0664025,0.8281480135);(180.0296827,0.5838885039);(182.0453327,3.120346614);(192.0296827,0.8271016777);(209.0562318,5.493915048);(219.0769672,1.753385899);(221.0562318,3.177833371);(221.0926173,5.273753388);(223.0718818,3.599594485);(223.1082673,6.399243756);(247.0718818,1.283992187);(249.0511464,0.7438219784);(249.0875319,15.76964218);(263.0667965,1.518443986);(265.046061,1.110642107);(265.0824465,4.741414905);(267.0617111,3.760170303);(267.0980966,15.81036046);(293.0773611,5.556714121);(311.0879258,5.652705842) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (44.99765427,4.205898968);(57.03403978,3.517800363);(69.99290324,2.737946682);(70.02928875,7.939438702);(72.0085533,8.230313473);(72.04493881,14.31672311);(84.04493881,2.074597807);(86.02420337,3.232670404);(88.03985343,1.261825408);(98.02420337,2.005501562);(100.0398534,6.821789448);(101.023869,1.255568759);(102.019118,1.184253681);(116.0347681,3.432951502);(118.0504181,4.119293917);(136.0398534,2.188164162);(138.0555035,1.081627353);(148.0398534,1.381519357);(150.0555035,2.208399532);(163.0507525,2.055039791);(165.0664025,2.326032326);(182.0453327,1.174180953);(192.0296827,1.783030395);(194.0453327,1.690182472);(209.0562318,3.764037502);(221.0562318,1.900621998);(221.0926173,4.274409818);(223.0718818,1.097192711);(223.1082673,2.64658491);(249.0875319,2.913577717);(267.0980966,1.178825216) |
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