Histidine-betaxanthin
precursor
Showing entry for Histidine-betaxanthin
Identification
- PhytoHub ID
- PHUB000442
- Name
- Histidine-betaxanthin
- Systematic Name
- Not Available
- Synonyms
- Muscaaurin VII
- CAS Number
- 81943-08-0
- Average Mass
- 348.315
- Monoisotopic Mass
- 348.106984251
- Chemical Formula
- C15H16N4O6
- IUPAC Name
- (2S,4E)-4-[(2Z)-2-{[1-carboxy-2-(1H-imidazol-4-yl)ethyl]imino}ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid
- InChI Key
- BSRYRWSRAZYVFS-MISNAGCKSA-N
- InChI Identifier
InChI=1S/C15H16N4O6/c20-13(21)10(5-9-6-16-7-18-9)17-2-1-8-3-11(14(22)23)19-12(4-8)15(24)25/h1-3,6-7,10,12,19H,4-5H2,(H,16,18)(H,20,21)(H,22,23)(H,24,25)/b8-1-,17-2-/t10?,12-/m0/s1
- SMILES
[H][C@]1(C\C(=C/C=N\C(CC2=CNC=N2)C(O)=O)C=C(N1)C(O)=O)C(O)=O
- Structure
Structure for Histidine-betaxanthin
Calculated Properties
- Solubility (ALOGPS)
- 1.30e-01 g/l
- LogS (ALOGPS)
- -3.43
- LogP (ALOGPS)
- 0.61
- Hydrogen Acceptors
- 9
- Hydrogen Donors
- 5
- Rotatable Bond Count
- 7
- Polar Surface Area
- 164.96999999999997
- Refractivity
- 85.30830000000002
- Polarizability
- 33.1488383638474
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- 8.814732954932913
- pKa (strongest acidic)
- 1.5255074256837484
- Number of Rings
- 2
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
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
- Histidine and derivatives
- Alternative Parent Names
- ["Amino acids", "Azacyclic compounds", "Carbonyl compounds", "Carboxylic acids", "Dialkylamines", "Enamines", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Imidazolyl carboxylic acids and 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", "Alpha-amino acid", "Amine", "Amino acid", "Aromatic heteromonocyclic compound", "Azacycle", "Azole", "Carbonyl group", "Carboxylic acid", "Enamine", "Heteroaromatic compound", "Histidine or derivatives", "Hydrocarbon derivative", "Hydropyridine", "Imidazole", "Imidazolyl carboxylic acid derivative", "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 | (81.04527316,1.295813785);(93.04527316,0.6969901305);(108.0561722,0.8794518319);(121.0401878,1.253094759);(139.0507525,3.369131324);(150.0555035,0.6577382149);(154.0616515,2.775821925);(156.0773016,0.7049838451);(166.0616515,0.418115228);(168.0296827,0.955632324);(170.0453327,0.7217261435);(176.0460014,0.4295109569);(180.0773016,0.7916231805);(182.0453327,0.7151696131);(192.0296827,0.6116457832);(194.0453327,2.51448909);(211.0718818,1.22408269);(257.1038507,3.419219611);(259.1195007,0.4438824431);(267.0617111,0.4933403064);(285.0987653,3.867970288);(287.1144153,1.17184723);(301.0936799,0.98979692);(303.10933,23.54026956);(305.12498,1.38451587);(313.0936799,1.867873351);(320.0882602,0.5385077535);(331.1042446,9.292482199);(332.0882602,1.058329396);(332.0882602,1.652188291);(349.1148093,30.26475595) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (81.04527316,3.117910045);(93.04527316,1.829514278);(108.0561722,4.193953613);(124.0398534,1.642943241);(139.0507525,1.020285311);(150.0555035,12.94241587);(154.0616515,3.252921061);(165.0664025,0.8512713145);(166.0616515,1.355583848);(168.0296827,2.132480931);(176.0347681,1.449098453);(178.0504181,0.7664882964);(192.0296827,1.111572454);(194.0453327,19.06703349);(196.0609828,1.670553289);(211.0718818,1.604649147);(230.0929516,1.551234242);(232.1086017,1.114655941);(255.0882006,0.8107207586);(257.1038507,8.79058214);(259.1195007,1.241011863);(274.0827809,1.066959385);(276.0984309,1.378725603);(285.0987653,3.061701008);(287.1144153,1.345339203);(303.10933,13.07875768);(305.0773611,1.768121537);(305.12498,1.057793055);(322.1039102,1.264031239);(331.1042446,1.782731178);(349.1148093,2.678960527) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (54.03437413,4.266772127);(67.0296231,2.395811859);(81.04527316,8.867358631);(83.06092322,2.334242871);(93.04527316,9.54191652);(95.06092322,1.116532669);(98.02420337,1.410559951);(108.0561722,4.859754177);(110.0718223,1.216258777);(112.0398534,2.871998244);(120.0561722,2.357395986);(122.0242034,1.269525518);(124.0398534,5.172607368);(134.0718223,1.310398211);(136.0398534,8.052442217);(139.0507525,2.619926794);(150.0555035,4.242185871);(154.0616515,1.617826216);(163.0507525,3.698360956);(172.0874723,3.774279004);(182.0453327,1.190862102);(194.0453327,2.237291652);(200.0460014,1.153797751);(221.0562318,1.176832346);(230.0929516,2.33359559);(231.0882006,1.104004036);(233.1038507,1.78083267);(257.1038507,12.05691069);(274.0827809,1.305073452);(288.0984309,1.176699502);(305.0773611,1.487946243) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (41.01397303,0.4564630403);(43.0296231,0.5288140473);(108.0561722,0.4693347405);(136.0510868,0.8844360304);(137.0351024,0.8413645484);(138.0555035,0.5619031798);(150.0303514,0.4528150475);(152.0460014,2.011450002);(154.0616515,4.338451954);(156.0773016,0.7192791305);(180.0296827,0.4185883313);(182.0453327,2.234243086);(192.0296827,0.5228920105);(194.0453327,0.7799280967);(196.0609828,0.697639111);(209.0562318,1.888449295);(221.0562318,0.4217771047);(223.0718818,0.4489180674);(249.0511464,0.7002222652);(257.1038507,1.052490986);(259.1195007,3.813247048);(265.046061,1.460623685);(267.0617111,1.670407401);(281.0773611,0.420312938);(285.0987653,1.429542824);(301.0936799,2.832809278);(303.10933,20.32235062);(320.0882602,1.143018095);(329.0885945,3.161784509);(331.0678591,0.7084218944);(347.0991592,42.60802164) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (65.01397303,1.288522);(67.0296231,2.147042036);(72.0085533,1.021408956);(81.04527316,4.282351754);(108.0561722,2.078851292);(136.0398534,1.993025425);(136.0510868,1.051676591);(137.0351024,1.23664358);(138.0555035,2.415855681);(152.0460014,2.352824629);(154.0616515,2.889774946);(163.0507525,0.8871057147);(165.0664025,1.382920235);(182.0453327,4.674742863);(192.0296827,1.239601292);(209.0562318,5.124097843);(221.0562318,1.529755729);(249.0511464,1.141105114);(255.0882006,1.491526102);(257.1038507,5.904093646);(259.1195007,7.339321687);(265.046061,1.917537812);(267.0617111,2.132754156);(285.0987653,2.801239216);(299.0780298,1.234911214);(301.0936799,4.202007394);(302.0776955,1.013839865);(303.10933,17.36827355);(320.0882602,1.826341952);(329.0885945,1.505060128);(347.0991592,12.5257876) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.01397303,3.992742453);(44.99765427,4.063084991);(52.01872406,2.054765245);(65.01397303,1.977381434);(69.99290324,5.356605036);(72.0085533,5.251143743);(79.0296231,1.61428906);(81.04527316,8.398600695);(86.02420337,8.15118995);(93.04527316,2.226938097);(106.0405221,2.918015322);(108.0561722,8.452741371);(120.0561722,2.26408226);(125.0351024,1.482554648);(136.0398534,2.778960813);(136.0510868,2.627900433);(137.0351024,2.414891967);(138.0555035,1.522180536);(148.0398534,1.964906566);(150.0555035,1.784224225);(152.0460014,3.981453092);(154.0616515,4.554207483);(163.0507525,2.335387328);(165.0664025,2.644180171);(192.0296827,2.041121069);(194.0453327,1.367632855);(209.0562318,3.321386488);(257.1038507,3.600173498);(259.1195007,2.264528004);(276.0984309,1.268268122);(330.0726101,1.324463045) |
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