Arginine-betaxanthin
precursor
Showing entry for Arginine-betaxanthin
Identification
- PhytoHub ID
- PHUB000451
- Name
- Arginine-betaxanthin
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 367.362
- Monoisotopic Mass
- 367.149183416
- Chemical Formula
- C15H21N5O6
- IUPAC Name
- (2S,4E)-4-[(2Z)-2-{[(1S)-4-carbamimidamido-1-carboxybutyl]imino}ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid
- InChI Key
- YAQNIUGMDIKWBA-GOEHPVLMSA-N
- InChI Identifier
InChI=1S/C15H21N5O6/c16-15(17)19-4-1-2-9(12(21)22)18-5-3-8-6-10(13(23)24)20-11(7-8)14(25)26/h3,5-6,9,11,20H,1-2,4,7H2,(H,21,22)(H,23,24)(H,25,26)(H4,16,17,19)/b8-3-,18-5-/t9-,11-/m0/s1
- SMILES
[H][C@]1(C\C(=C/C=N\[C@@H](CCCNC(N)=N)C(O)=O)C=C(N1)C(O)=O)C(O)=O
- Structure
Structure for Arginine-betaxanthin
Calculated Properties
- Solubility (ALOGPS)
- 1.20e-01 g/l
- LogS (ALOGPS)
- -3.49
- LogP (ALOGPS)
- -0.37
- Hydrogen Acceptors
- 11
- Hydrogen Donors
- 7
- Rotatable Bond Count
- 9
- Polar Surface Area
- 198.19
- Refractivity
- 101.7381
- Polarizability
- 36.07610106479839
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- 12.163512747309106
- pKa (strongest acidic)
- 1.4057599264666296
- Number of Rings
- 1
- Rule of Five
- No
- Bioavailability
- No
- 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
- Arginine and derivatives
- Alternative Parent Names
- ["Amino acids", "Azacyclic compounds", "Carbonyl compounds", "Carboximidamides", "Carboxylic acids", "Dialkylamines", "Enamines", "Guanidines", "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", "Arginine or derivatives", "Azacycle", "Carbonyl group", "Carboximidamide", "Carboxylic acid", "Enamine", "Guanidine", "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", "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 | (43.0296231,1.674695824);(60.05617219,5.464736093);(72.05617219,0.6466542619);(100.0874723,1.087072677);(112.0874723,0.6379327737);(127.0983714,0.7652533445);(140.0823869,1.141042744);(158.0929516,2.930038393);(168.0296827,0.8832343755);(170.0453327,0.6646489882);(173.1038507,2.431204616);(175.1195007,0.7013124885);(182.0453327,0.6605209806);(194.0453327,2.379638113);(199.1195007,0.8107896715);(211.0718818,1.108773296);(263.103182,0.6917916556);(267.0617111,1.192756025);(276.1460498,2.691729117);(278.114081,0.6374809793);(304.1409644,3.426136911);(306.1566145,1.052891409);(308.1246457,1.145895159);(309.1086613,2.745803658);(320.1358791,1.05730114);(322.1515291,20.4021339);(324.1671792,1.466824995);(326.1352104,3.703706128);(332.1358791,1.677423289);(350.1464437,8.142081753);(368.1570084,25.97849524) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (41.03912516,0.7438241107);(60.05617219,10.92812753);(72.05617219,1.33156362);(100.0874723,0.9796887044);(112.0874723,1.285653031);(124.0398534,1.416583079);(127.0983714,3.164653215);(150.0555035,11.14119881);(168.0296827,1.913669291);(173.1038507,2.448472875);(176.0347681,1.280828125);(185.1038507,0.850780998);(192.0296827,0.9484190245);(194.0453327,18.11335192);(196.0609828,1.437223687);(211.0718818,1.315542547);(249.1351508,1.083741848);(263.103182,7.423333057);(276.1460498,5.559031279);(278.114081,1.134196616);(278.1616999,0.8985643668);(280.1297311,0.848043585);(291.0980966,1.223013519);(304.1409644,2.244174804);(306.1566145,1.014490816);(309.1086613,3.314792189);(322.1515291,9.605956921);(324.1671792,1.63239039);(326.1352104,1.35786629);(350.1464437,1.340432659);(368.1570084,2.020391089) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (43.0296231,8.404171202);(60.05617219,33.44654183);(62.07182226,1.36182801);(72.05617219,3.136993063);(112.0398534,1.895181849);(112.0874723,3.291526335);(114.0555035,1.529616701);(122.0242034,0.8437513972);(124.0398534,2.95666145);(127.0983714,1.165120088);(136.0398534,4.49024147);(150.0555035,2.250950144);(163.0507525,2.082921762);(168.0296827,0.9429422228);(170.0453327,0.8377677198);(178.0868036,0.8229862386);(182.0453327,1.308493505);(191.1296715,0.8393195953);(194.0453327,2.003830576);(211.0718818,0.9663896098);(221.0562318,1.080109832);(235.0718818,1.07412914);(237.1351508,0.8354809053);(249.0875319,2.679467977);(263.103182,11.20242875);(264.1460498,0.8934419275);(276.1460498,2.780712226);(278.114081,0.8204133883);(297.1086613,0.7759486091);(320.1358791,1.515969236);(324.1671792,1.764663242) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (16.01872406,0.4842692223);(41.01397303,2.142743197);(58.04052213,7.53961968);(129.0664025,1.588178168);(155.093286,0.460718645);(156.0773016,0.6854753358);(171.0882006,1.008943225);(173.1038507,2.242867125);(175.1195007,0.3500600247);(182.0453327,1.435120285);(192.0296827,0.3902971911);(194.0453327,0.5570315056);(196.0609828,0.5249470073);(209.0562318,1.307730911);(267.0617111,0.5632395655);(276.1460498,0.4696762533);(278.114081,2.23192424);(278.1616999,1.578926197);(280.1297311,10.51362329);(295.0930112,0.9682966591);(304.1409644,0.6359209463);(305.12498,0.8178699376);(306.1089956,2.245035392);(307.0930112,0.6237783987);(320.1358791,1.640288868);(322.1039102,1.00630727);(322.1515291,9.544071654);(324.1195603,21.55657691);(348.1307937,1.930497128);(350.1100582,0.4539575635);(366.1413584,22.50200821) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (16.01872406,1.526496371);(41.01397303,3.059928793);(58.04052213,18.6308506);(129.0664025,2.948523245);(136.0398534,0.72324151);(138.0555035,0.8713892734);(164.0347681,0.7112250047);(165.0664025,0.6478552199);(171.0882006,0.6262277552);(173.1038507,0.8946980421);(182.0453327,2.482693326);(192.0296827,0.7595966407);(209.0562318,2.714237094);(265.046061,0.8288126115);(267.0617111,1.173887745);(276.0984309,2.025291782);(276.1460498,2.033660711);(278.114081,6.847591415);(278.1616999,2.349481499);(280.1297311,14.4464707);(295.0930112,1.554905247);(304.1409644,0.95767363);(305.12498,1.123741776);(306.1089956,3.239667922);(307.0930112,0.9248386717);(318.120229,0.6339205559);(320.1358791,1.531640604);(322.1039102,0.7794779338);(322.1515291,5.290258685);(324.1195603,13.88464274);(366.1413584,3.777072895) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (26.003074,0.9331775075);(41.01397303,38.95114268);(43.0296231,1.768321726);(44.99765427,1.489020263);(45.04527316,1.285668759);(58.04052213,22.98545697);(69.99290324,0.8150073163);(72.0085533,1.7964819);(72.05617219,0.7750166771);(86.02420337,1.276214346);(127.0983714,2.583894855);(129.0664025,2.807953116);(136.0398534,1.050897978);(148.0398534,1.122906576);(150.0555035,1.187143282);(155.093286,0.8497585157);(156.0773016,1.249745558);(163.0507525,1.454558504);(165.0664025,1.721880265);(170.0453327,0.8331484904);(171.0882006,1.115465557);(173.1038507,1.748766679);(192.0296827,1.370179923);(194.0453327,0.8497713028);(209.0562318,1.740186706);(276.1460498,1.484268368);(278.114081,0.8373927108);(278.1616999,1.062882681);(280.1297311,0.9805521749);(295.0930112,0.969635477);(318.120229,0.9035031329) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Ulluco | Vegetables, Root 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