Isoleucine-betaxanthin
precursor
Showing entry for Isoleucine-betaxanthin
Identification
- PhytoHub ID
- PHUB000436
- Name
- Isoleucine-betaxanthin
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 324.333
- Monoisotopic Mass
- 324.132136372
- Chemical Formula
- C15H20N2O6
- IUPAC Name
- (2S,4E)-4-{2-[(1-carboxy-2-methylbutyl)imino]ethylidene}-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid
- InChI Key
- CPTLBLHJPWEWRB-JQJUSHLPSA-N
- InChI Identifier
InChI=1S/C15H20N2O6/c1-3-8(2)12(15(22)23)16-5-4-9-6-10(13(18)19)17-11(7-9)14(20)21/h4-6,8,11-12,17H,3,7H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)/b9-4-,16-5?/t8?,11-,12?/m0/s1
- SMILES
[H][C@]1(C\C(=C/C=NC(C(C)CC)C(O)=O)C=C(N1)C(O)=O)C(O)=O
- Structure
Structure for Isoleucine-betaxanthin
Calculated Properties
- Solubility (ALOGPS)
- 1.69e-01 g/l
- LogS (ALOGPS)
- -3.28
- LogP (ALOGPS)
- 1.43
- Hydrogen Acceptors
- 8
- Hydrogen Donors
- 4
- Rotatable Bond Count
- 7
- Polar Surface Area
- 136.29
- Refractivity
- 81.9089
- Polarizability
- 32.78482063567931
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- 8.738288609993642
- pKa (strongest acidic)
- 1.8382133928538051
- 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
- Isoleucine 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", "Isoleucine or derivatives", "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 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 | (27.02292522,1.634333102);(29.03857442,2.601098199);(44.99710422,1.512635762);(55.05422362,3.422843846);(56.06204822,5.94911708);(57.06987282,8.047448765);(58.07769742,1.556217886);(115.0753502,3.615987307);(150.0549496,2.298754154);(156.1018972,1.40214929);(165.0658474,3.362507447);(182.0447778,2.042080071);(193.1097218,2.295810795);(194.0447778,4.695498684);(194.1175464,2.353745073);(196.060427,2.25535967);(207.0400264,1.366524454);(208.047851,1.320622137);(209.0556756,2.360104738);(210.0635002,1.628341197);(233.1284442,7.583869059);(235.1440934,3.822876695);(267.061153,4.165891916);(277.1182724,2.500005771);(278.126097,3.697168121);(279.1339216,7.012417804);(280.1417462,4.775018083);(295.0924514,2.790274558);(306.1210111,2.026336711);(307.1288357,3.410943562);(309.1081006,2.494018064) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (57.07042529,1.592575731);(59.08607535,0.6066399003);(69.07042529,0.7489288968);(84.08132432,1.010117693);(97.06533991,0.6844784627);(115.0759046,1.987590353);(130.0868036,2.602329222);(132.1024537,0.6538484143);(150.0555035,0.6187304133);(152.0711536,0.4147616675);(156.1024537,0.7216788526);(168.0296827,0.9518805513);(170.0453327,0.7209830948);(182.0453327,0.7128431544);(192.0296827,0.6167094462);(194.0453327,2.368524936);(223.0718818,0.4278665659);(233.1290028,4.24784163);(235.1446528,0.4886321874);(261.1239174,4.23907265);(263.1395675,1.235755939);(267.0617111,1.614665535);(277.118832,1.042482419);(279.1344821,27.28584588);(281.1501322,1.695530587);(289.118832,1.762441776);(295.0930112,0.5030173034);(297.1086613,0.4606116453);(307.1293967,8.851367474);(309.1086613,0.4192323513);(325.1399614,28.71301527) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (57.07042529,2.892010113);(59.08607535,0.9973125939);(69.07042529,1.267869742);(84.08132432,4.552285249);(86.09697438,0.7189269818);(96.08132432,0.7170688679);(124.0398534,1.65135197);(126.0555035,0.9891929717);(130.0868036,3.283105365);(142.0868036,1.425593177);(150.0555035,13.06880914);(168.0296827,2.237772063);(170.0453327,0.7926569483);(176.0347681,1.449074359);(178.0504181,0.7829797289);(192.0296827,1.152092474);(194.0453327,18.32244949);(196.0609828,1.796444922);(198.0766329,0.7096297805);(204.1024537,0.8191569286);(206.1181038,1.713655132);(208.1337538,1.22284736);(231.1133527,0.9298174167);(233.1290028,9.681022117);(235.1446528,1.435390651);(261.1239174,3.360934288);(263.1395675,1.483234946);(279.1344821,14.68124412);(281.1501322,1.259918596);(307.1293967,1.863154256);(325.1399614,2.742998255) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (51.0234751,2.473323207);(53.03912516,2.682458905);(55.05477522,3.524256537);(57.07042529,6.115689801);(59.08607535,3.175932589);(67.05477522,1.051973131);(69.07042529,11.80110911);(71.08607535,1.518042171);(84.08132432,4.45722142);(96.08132432,3.009457245);(98.02420337,1.454465049);(112.0398534,2.267541711);(115.0759046,2.718913562);(122.0242034,1.311846429);(124.0398534,5.348504508);(130.0868036,1.846122549);(136.0398534,8.325282018);(138.0555035,2.900170624);(148.1126244,3.65603376);(150.0555035,4.424621886);(164.0711536,1.287336355);(182.0453327,1.078035341);(190.0868036,1.275895244);(194.0453327,1.194947885);(206.1181038,2.563002472);(207.1133527,1.109452213);(209.1290028,1.920812883);(221.0562318,1.702850155);(233.1290028,10.74459272);(263.103182,1.534154076);(309.1086613,1.525954441) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (57.07042529,1.389199704);(84.08132432,0.7799121459);(112.0762389,0.8406591499);(126.0555035,0.453267542);(128.0711536,1.93193061);(130.0868036,4.158479589);(132.1024537,0.5812945463);(136.0398534,0.2089645894);(138.0555035,0.526172084);(180.0296827,0.3929923948);(182.0453327,2.154952699);(184.0609828,0.1933314718);(192.0296827,0.5065062412);(194.0453327,0.7563464346);(196.0609828,0.6245174623);(198.0766329,0.2266492425);(209.0562318,1.095136207);(221.0562318,0.3391862088);(231.1133527,0.2471021039);(233.1290028,1.338062353);(235.1446528,5.361562073);(261.1239174,1.750672232);(263.103182,0.1690333514);(267.0617111,0.2628950576);(277.118832,2.623472611);(279.1344821,27.12220778);(295.0930112,0.4096436499);(305.1137466,3.101508915);(306.0977622,0.2418248673);(307.0930112,0.7956094562);(323.1243113,39.41690723) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (57.07042529,1.809548472);(84.08132432,2.282312143);(112.0762389,1.479474927);(126.0555035,0.6507971377);(128.0711536,3.339413874);(130.0868036,3.99259035);(132.1024537,0.7177349763);(136.0398534,2.208649974);(138.0555035,2.675863124);(164.0347681,0.5658311744);(165.0664025,0.6021889146);(180.0296827,0.9572117946);(182.0453327,5.096868784);(192.0296827,1.463604093);(194.0453327,0.7743621268);(209.0562318,2.080345332);(221.0562318,0.8320869306);(231.1133527,1.538665236);(233.1290028,6.28118228);(235.1446528,7.980769487);(249.0511464,0.5784985929);(261.1239174,3.1720643);(265.046061,1.240490389);(267.0617111,1.267667692);(275.103182,1.121617168);(277.118832,3.913090698);(279.1344821,20.94412895);(295.0930112,1.35511812);(305.1137466,1.866022417);(307.0930112,0.7766572336);(323.1243113,16.43514331) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (44.99765427,4.586231374);(55.05477522,2.119273219);(57.07042529,11.06209455);(69.99290324,4.272503582);(70.02928875,1.206635324);(72.0085533,6.830882655);(82.06567426,2.183499414);(84.08132432,9.528298238);(86.02420337,2.909997888);(96.08132432,2.784615338);(100.0398534,1.410181527);(112.0762389,4.795175771);(114.0555035,2.509044679);(124.0398534,1.24885273);(126.0555035,1.26355021);(128.0711536,5.749339541);(130.0868036,6.843098918);(136.0398534,2.705780515);(138.0555035,2.617730662);(148.0398534,1.849277011);(150.0555035,2.649895984);(163.0507525,1.976059756);(165.0664025,2.235545495);(192.0296827,1.933228777);(194.0453327,1.415883313);(209.0562318,1.648321731);(233.1290028,3.673850204);(235.1446528,2.275779605);(279.1344821,1.238269721);(295.0930112,1.252410173);(307.0930112,1.224692094) |
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