Leucine-betaxanthin
precursor
Showing entry for Leucine-betaxanthin
Identification
- PhytoHub ID
- PHUB000435
- Name
- Leucine-betaxanthin
- Systematic Name
- Not Available
- Synonyms
- Vulgaxanthin IV
- CAS Number
- Not Available
- Average Mass
- 324.333
- Monoisotopic Mass
- 324.132136372
- Chemical Formula
- C15H20N2O6
- IUPAC Name
- (2S,4E)-4-[(2E)-2-[(1-carboxy-3-methylbutyl)imino]ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid
- InChI Key
- ROSMOQADGQSNPU-FJDWGVDESA-N
- InChI Identifier
InChI=1S/C15H20N2O6/c1-8(2)5-10(13(18)19)16-4-3-9-6-11(14(20)21)17-12(7-9)15(22)23/h3-4,6,8,10,12,17H,5,7H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)/b9-3-,16-4+/t10?,12-/m0/s1
- SMILES
[H][C@]1(C\C(=C/C=N/C(CC(C)C)C(O)=O)C=C(N1)C(O)=O)C(O)=O
- Structure
Structure for Leucine-betaxanthin
Calculated Properties
- Solubility (ALOGPS)
- 1.60e-01 g/l
- LogS (ALOGPS)
- -3.31
- LogP (ALOGPS)
- 1.44
- Hydrogen Acceptors
- 8
- Hydrogen Donors
- 4
- Rotatable Bond Count
- 7
- Polar Surface Area
- 136.29
- Refractivity
- 81.9859
- Polarizability
- 32.895532893588715
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- 8.817877358917153
- pKa (strongest acidic)
- 1.8432833737188585
- 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
- Leucine and derivatives
- Alternative Parent Names
- ["Amino acids", "Azacyclic compounds", "Carbonyl compounds", "Carboxylic acids", "Dialkylamines", "Enamines", "Hydrocarbon derivatives", "L-alpha-amino acids", "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", "Alpha-amino acid", "Amine", "Amino acid", "Azacycle", "Carbonyl group", "Carboxylic acid", "Enamine", "Hydrocarbon derivative", "Hydropyridine", "Imine", "L-alpha-amino acid", "Leucine or derivatives", "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 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 | (41.03857442,3.693986193);(42.04639902,2.104385045);(43.05422362,6.858938546);(44.99710422,2.179671366);(55.05422362,2.274289377);(56.06204822,3.204534242);(57.06987282,3.799879102);(115.0753502,3.451171469);(148.0393004,2.230827776);(150.0549496,2.479259523);(156.1018972,1.553502902);(165.0658474,4.339532374);(180.1018972,1.61431185);(182.0447778,2.262510375);(194.0447778,3.022439787);(194.1175464,2.563480707);(196.060427,2.498812229);(209.0556756,2.614863899);(210.0635002,1.811317999);(233.1284442,6.903983907);(235.1440934,3.889118989);(267.061153,3.378823568);(277.1182724,2.361289269);(278.126097,3.286840702);(279.1339216,6.637399754);(280.1417462,4.578504262);(281.0768022,1.665392334);(282.0846268,1.753270604);(306.1210111,2.839052444);(307.1288357,5.322751194);(309.1081006,2.825858211) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (57.07042529,3.287355144);(59.08607535,1.078222564);(69.07042529,0.6853730799);(84.08132432,0.8341800023);(97.06533991,1.234451043);(115.0759046,3.292385936);(130.0868036,2.690733305);(132.1024537,0.6804223584);(142.0868036,0.4131628432);(150.0555035,0.6432844968);(152.0711536,0.4212688927);(156.1024537,0.7833869515);(168.0296827,0.9437146397);(170.0453327,0.7126538202);(182.0453327,0.7062342347);(192.0296827,0.6192638809);(194.0453327,2.455266088);(211.0718818,1.203449221);(233.1290028,3.320684628);(235.1446528,0.4301894853);(261.1239174,3.758964147);(263.1395675,1.146783044);(267.0617111,0.8031499469);(277.118832,0.9795553194);(279.1344821,23.05463994);(281.0773611,0.6944868485);(281.1501322,1.37017433);(283.0930112,0.7499918391);(289.118832,1.828358739);(307.1293967,9.163719442);(325.1399614,30.01449378) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (57.07042529,4.001248865);(59.08607535,0.9587686253);(69.07042529,1.842808176);(84.08132432,4.342998134);(115.0759046,1.04044374);(124.0398534,1.673485892);(130.0868036,3.388487156);(142.0868036,1.392960496);(150.0555035,13.19233352);(165.0664025,0.8751761777);(168.0296827,2.174890481);(170.0453327,0.7604338207);(176.0347681,1.47475894);(178.0504181,0.785359587);(192.0296827,1.158182395);(194.0453327,18.58295135);(196.0609828,1.701775183);(198.0766329,0.7238042646);(204.1024537,0.7503713395);(206.1181038,1.589655916);(208.1337538,1.137988217);(211.0718818,1.623843767);(231.1133527,0.8244718583);(233.1290028,8.940514886);(235.1446528,1.262061377);(261.1239174,3.124571079);(263.1395675,1.38432555);(279.1344821,13.50516468);(281.1501322,1.086723869);(307.1293967,1.861262181);(325.1399614,2.838178475) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (41.03912516,1.660572005);(43.05477522,1.000819387);(57.07042529,12.57495259);(59.08607535,5.953196808);(66.03437413,1.184520759);(69.07042529,9.846363248);(71.08607535,1.134495876);(84.08132432,3.969496452);(86.09697438,1.037814445);(96.08132432,2.328176592);(98.02420337,1.393076377);(110.0969744,1.294156119);(112.0398534,1.867474888);(115.0759046,1.904936279);(122.0242034,1.251392723);(124.0398534,5.101034878);(130.0868036,1.485420469);(136.0398534,7.938360224);(148.1126244,3.670818219);(150.0555035,4.157202806);(163.0507525,4.192624949);(168.0296827,1.036623755);(182.0453327,1.127904834);(192.0296827,0.8974552718);(194.0453327,1.949374245);(206.1181038,2.450288592);(207.1133527,1.05225227);(209.1290028,1.866128295);(221.0562318,1.024838569);(233.1290028,11.54388667);(263.103182,2.104341407) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (57.07042529,0.5774648909);(84.08132432,0.5031406253);(112.0762389,0.8975124267);(113.0602545,0.8628928033);(115.0759046,0.4206962659);(126.0555035,0.4717317002);(128.0711536,2.130780626);(130.0868036,4.561305021);(132.1024537,0.620082617);(136.0398534,0.2276069976);(138.0555035,0.5782811955);(165.0664025,0.3134065881);(180.0296827,0.4263365907);(182.0453327,2.267808002);(192.0296827,0.5539954471);(194.0453327,0.7947769061);(196.0609828,0.6809417567);(209.0562318,1.923649228);(233.1290028,1.083377912);(235.1446528,3.941402517);(249.0511464,0.4257749029);(261.1239174,1.482674243);(265.046061,0.4452020953);(267.0617111,1.166555349);(277.118832,2.888099222);(279.1344821,20.93417373);(281.0773611,0.230853166);(305.1137466,3.342560889);(306.0977622,0.2621122909);(307.0930112,0.7840106233);(323.1243113,44.20079337) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (57.07042529,3.60441589);(69.07042529,0.6774334203);(72.0085533,0.7728253517);(84.08132432,2.222979628);(112.0762389,1.239240046);(113.0602545,1.290782657);(128.0711536,2.822919337);(130.0868036,3.390643365);(136.0398534,2.001713671);(138.0555035,2.437134045);(163.0507525,0.9074189088);(165.0664025,1.411628929);(180.0296827,0.8572571506);(182.0453327,4.752602763);(192.0296827,1.365957863);(194.0453327,0.6916155635);(209.0562318,5.288005747);(221.0562318,1.350757479);(223.0718818,0.6587662615);(231.1133527,1.515331502);(233.1290028,6.000403436);(235.1446528,7.456460429);(249.0511464,1.092398182);(261.1239174,2.857205856);(265.046061,1.504019838);(267.0617111,2.099126191);(275.103182,1.287089046);(277.118832,4.437956799);(279.1344821,18.45789404);(305.1137466,1.618906492);(323.1243113,13.92911011) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (44.99765427,5.551709477);(57.07042529,4.068084398);(69.07042529,2.858030821);(69.99290324,4.84016119);(72.0085533,7.489212437);(82.06567426,4.141052278);(84.08132432,10.55733863);(86.02420337,3.634854014);(88.03985343,1.432155681);(96.08132432,2.295041448);(98.09697438,1.180419966);(112.0762389,4.240154367);(113.0602545,2.539925682);(114.0555035,2.669630289);(115.0759046,1.322890647);(128.0711536,4.820707222);(130.0868036,6.299472961);(136.0398534,2.722530124);(138.0555035,2.044008766);(148.0398534,1.710905871);(150.0555035,2.461408746);(163.0507525,2.321732909);(165.0664025,2.615731738);(182.0453327,1.193920469);(192.0296827,1.95670546);(194.0453327,1.309127101);(209.0562318,3.321713894);(221.0562318,1.206463921);(233.1290028,3.700560039);(235.1446528,2.328475813);(279.1344821,1.16587364) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Prickly pear | Fruit, Tropical fruits | Publications | Show | |
| Swiss chard | Vegetables, Leaf vegetables | Publications | Show |
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