Lysine-betaxanthin
precursor
Showing entry for Lysine-betaxanthin
Identification
- PhytoHub ID
- PHUB000452
- Name
- Lysine-betaxanthin
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 339.348
- Monoisotopic Mass
- 339.143035408
- Chemical Formula
- C15H21N3O6
- IUPAC Name
- (2S,4E)-4-[(2Z)-2-[(5-amino-1-carboxypentyl)imino]ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid
- InChI Key
- PXXNEQRBAYASTO-GTFOEFGDSA-N
- InChI Identifier
InChI=1S/C15H21N3O6/c16-5-2-1-3-10(13(19)20)17-6-4-9-7-11(14(21)22)18-12(8-9)15(23)24/h4,6-7,10,12,18H,1-3,5,8,16H2,(H,19,20)(H,21,22)(H,23,24)/b9-4-,17-6-/t10?,12-/m0/s1
- SMILES
[H][C@]1(C\C(=C/C=N\C(CCCCN)C(O)=O)C=C(N1)C(O)=O)C(O)=O
- Structure
Structure for Lysine-betaxanthin
Calculated Properties
- Solubility (ALOGPS)
- 1.56e-01 g/l
- LogS (ALOGPS)
- -3.34
- LogP (ALOGPS)
- -2.08
- Hydrogen Acceptors
- 9
- Hydrogen Donors
- 5
- Rotatable Bond Count
- 9
- Polar Surface Area
- 162.31
- Refractivity
- 85.6245
- Polarizability
- 34.06530606126845
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- 10.2234728545405
- pKa (strongest acidic)
- 1.5709167659923273
- 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", "Amino fatty acids", "Azacyclic compounds", "Carbonyl compounds", "Carboxylic acids", "Dialkylamines", "Enamines", "Hydrocarbon derivatives", "Monoalkylamines", "Organic oxides", "Organopnictogen compounds", "Propargyl-type 1,3-dipolar organic compounds", "Shiff bases", "Tetrahydropyridines", "Tricarboxylic acids and derivatives"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["Aldimine", "Aliphatic heteromonocyclic compound", "Amine", "Amino acid", "Amino fatty 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", "Primary aliphatic amine", "Primary amine", "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 LC-MS/MS | Not Available | Positive | low | View Spectrum | (72.08132432,0.8342766052);(84.08132432,0.5030454826);(99.09222335,0.6282316824);(112.0762389,0.8883633098);(113.0602545,0.5229912468);(128.0711536,0.5244797455);(130.0868036,2.516123597);(145.0977027,1.961838235);(147.1133527,0.6236465255);(150.0555035,0.5197032358);(168.0296827,0.8539825948);(170.0453327,0.649072506);(171.1133527,0.633387974);(182.0453327,0.640121052);(192.0296827,0.4834808934);(194.0453327,2.248612608);(211.0718818,1.047469665);(248.1399018,2.094766893);(267.0617111,1.002845906);(276.1348164,2.756226213);(277.118832,7.042248234);(278.1504665,0.9160376803);(279.1344821,0.4734517551);(292.1297311,0.9268958569);(294.1453811,16.37733325);(296.1610312,1.285909906);(304.1297311,1.459065351);(305.1137466,3.720601702);(322.1402957,6.92722578);(323.1243113,17.28095322);(340.1508604,21.65761129) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (55.05477522,0.9633081728);(72.08132432,1.204738333);(84.08132432,1.331677942);(99.09222335,3.350098121);(124.0398534,2.018094102);(128.0711536,1.137122191);(130.0868036,0.9119323127);(145.0977027,2.602355564);(150.0555035,11.68948302);(157.0977027,0.8780332329);(168.0296827,2.130489162);(170.0453327,0.7623284726);(176.0347681,1.332039792);(178.0504181,0.6945230302);(192.0296827,0.9798481218);(194.0453327,19.15559213);(196.0609828,1.617901898);(211.0718818,1.476740089);(221.1290028,1.191579412);(248.1399018,5.835161611);(250.1555519,0.9431982003);(276.1348164,2.458184697);(277.118832,11.97503367);(278.1504665,1.216429182);(292.1297311,0.6955107041);(294.1453811,10.27727456);(296.1610312,1.707494212);(305.1137466,1.44987784);(322.1402957,1.54396291);(323.1243113,4.261024064);(340.1508604,2.208963253) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (41.03912516,3.106036262);(51.0234751,1.554131516);(54.03437413,2.359839131);(55.05477522,2.062224951);(56.05002419,1.931811413);(58.06567426,2.369501703);(72.08132432,2.232892876);(84.08132432,8.338816582);(99.09222335,3.898568276);(111.0922234,2.137114573);(112.0398534,2.131999379);(124.0398534,5.73153669);(128.0711536,2.130127912);(136.0398534,7.878239264);(150.0555035,4.55426961);(163.0507525,3.603749289);(163.1235235,3.365886986);(182.0453327,1.693186624);(194.0453327,2.566297988);(209.1290028,2.033383243);(221.0562318,2.108067676);(221.1290028,2.273887827);(224.1399018,1.950507471);(235.0718818,1.82138635);(236.1399018,2.210212704);(248.1399018,6.512964206);(249.0875319,2.528301001);(263.103182,2.672160367);(277.118832,6.547900391);(292.1297311,2.631639305);(296.1610312,3.063358435) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (16.01872406,0.8770518546);(72.08132432,0.6556146171);(99.09222335,0.4972654964);(127.087138,0.9421600166);(128.0711536,0.9123985384);(130.0868036,0.3529414107);(138.0555035,0.5736623893);(141.0664025,0.471976649);(143.0820526,2.127342108);(145.0977027,4.540963351);(147.1133527,0.6192315136);(165.0664025,0.3135685102);(180.0296827,0.4260113205);(182.0453327,2.261473004);(192.0296827,0.5314109315);(194.0453327,0.7930413604);(196.0609828,0.6797409523);(198.0766329,0.245518978);(209.0562318,1.915020886);(248.1399018,1.070486477);(250.1555519,3.883673789);(267.0617111,0.5806375742);(276.1348164,1.465526534);(277.118832,0.6345803975);(292.1297311,2.884882902);(294.1453811,20.68916102);(309.1086613,0.2936184537);(320.1246457,3.337828389);(321.1086613,0.8325073142);(322.1039102,0.7090586944);(338.1352104,43.88164456) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (28.01872406,0.6919172593);(72.08132432,1.026609989);(84.08132432,0.6851484725);(99.09222335,2.241177746);(127.087138,1.384810818);(128.0711536,1.465379609);(136.0398534,2.090450477);(138.0555035,2.506172146);(143.0820526,2.992072688);(145.0977027,3.546881673);(163.0507525,0.9447673323);(165.0664025,1.468211728);(180.0296827,0.8884858886);(182.0453327,4.938027871);(192.0296827,1.334821566);(194.0453327,0.7182232592);(209.0562318,5.511294287);(246.1242518,1.6050232);(248.1399018,6.323198503);(250.1555519,7.897804516);(265.046061,1.180270616);(267.0617111,1.271893113);(276.1348164,3.030423611);(277.118832,0.8385894925);(290.114081,1.444340756);(292.1297311,4.597846673);(294.1453811,19.2822293);(309.1086613,0.7905732156);(320.1246457,1.692485821);(321.1086613,1.211493223);(338.1352104,14.39937515) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (28.01872406,1.292377658);(44.05002419,1.874949898);(44.99765427,5.763241136);(69.99290324,3.553445659);(72.0085533,4.740430626);(72.08132432,1.681419963);(84.08132432,2.93279305);(86.02420337,4.151072142);(88.03985343,1.32970043);(97.07657329,4.374905266);(98.02420337,1.319153959);(99.09222335,10.31672587);(111.0922234,2.751893246);(126.0555035,1.843700397);(127.087138,4.360611892);(128.0711536,5.717962586);(136.0398534,2.889497958);(138.0555035,1.513441849);(143.0820526,5.047378371);(145.0977027,6.325988714);(148.0398534,1.781305454);(150.0555035,2.561119373);(163.0507525,2.417704527);(165.0664025,2.723119385);(192.0296827,1.863494919);(194.0453327,1.365102293);(209.0562318,3.486646083);(248.1399018,3.895339138);(250.1555519,2.475918841);(277.118832,1.981733037);(290.114081,1.667826277) |
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