Histamine-betaxanthin
precursor
Showing entry for Histamine-betaxanthin
Identification
- PhytoHub ID
- PHUB000446
- Name
- Histamine-betaxanthin
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 304.306
- Monoisotopic Mass
- 304.117155011
- Chemical Formula
- C14H16N4O4
- IUPAC Name
- (2S,4E)-4-[(2Z)-2-{[2-(1H-imidazol-5-yl)ethyl]imino}ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid
- InChI Key
- NKVDSHYVFXEPFV-MSLONMJQSA-N
- InChI Identifier
InChI=1S/C14H16N4O4/c19-13(20)11-5-9(6-12(18-11)14(21)22)1-3-15-4-2-10-7-16-8-17-10/h1,3,5,7-8,12,18H,2,4,6H2,(H,16,17)(H,19,20)(H,21,22)/b9-1-,15-3-/t12-/m0/s1
- SMILES
[H][C@]1(C\C(=C/C=N\CCC2=CN=CN2)C=C(N1)C(O)=O)C(O)=O
- Structure
Structure for Histamine-betaxanthin
Calculated Properties
- Solubility (ALOGPS)
- 2.00e-01 g/l
- LogS (ALOGPS)
- -3.18
- LogP (ALOGPS)
- 0.74
- Hydrogen Acceptors
- 7
- Hydrogen Donors
- 4
- Rotatable Bond Count
- 6
- Polar Surface Area
- 127.67000000000002
- Refractivity
- 80.0441
- Polarizability
- 30.43190786315457
- Formal Charge
- 0
- Physiological Charge
- 1
- pKa (strongest basic)
- 10.08657686148544
- pKa (strongest acidic)
- 3.8475489631925996
- 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
- L-alpha-amino acids
- Alternative Parent Names
- ["Amino acids", "Azacyclic compounds", "Carbonyl compounds", "Carboxylic acids", "Dialkylamines", "Dicarboxylic acids and derivatives", "Enamines", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Imidazolyl carboxylic acids and derivatives", "Organic oxides", "Organopnictogen compounds", "Propargyl-type 1,3-dipolar organic compounds", "Shiff bases", "Tetrahydropyridines"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["Aldimine", "Amine", "Amino acid", "Aromatic heteromonocyclic compound", "Azacycle", "Azole", "Carbonyl group", "Carboxylic acid", "Dicarboxylic acid or derivatives", "Enamine", "Heteroaromatic compound", "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"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (26.00252462,2.273566632);(28.01817382,3.233876479);(44.99710422,2.458151266);(79.02907162,2.720159297);(80.03689622,2.955256484);(81.04472082,6.280914616);(82.05254542,5.111738061);(83.06037002,3.011999135);(93.04472082,2.611622304);(95.06037002,4.433382628);(136.086917,2.289444625);(150.0549496,2.538293082);(160.086917,2.430752821);(165.0658474,3.109171173);(173.0947416,3.787274427);(174.1025662,3.849088674);(182.0447778,3.318539622);(194.0447778,4.554664167);(196.060427,2.341883285);(209.0556756,2.38446004);(213.113464,4.271506881);(215.1291132,4.012851824);(223.0713248,6.776541893);(234.1111168,2.11113528);(257.1032922,1.829700514);(258.1111168,2.328816679);(259.1189414,2.43164307);(260.126766,2.04867603);(277.1056964,2.825741686);(286.1060309,2.02129067);(287.1138555,3.647856658) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (93.04527316,0.9311429278);(95.06092322,8.615496216);(108.0561722,0.6690701935);(110.0718223,5.804289484);(112.0874723,1.806992358);(122.0718223,0.554447473);(132.0561722,0.5117475637);(134.0718223,0.4715854727);(136.0874723,1.006370672);(150.0555035,0.8119657901);(168.0296827,1.024732999);(170.0453327,0.7660757673);(170.0718223,0.5463798518);(182.0453327,0.7642508371);(192.0296827,1.015811671);(194.0453327,2.960732422);(196.0609828,0.5080529095);(211.0718818,1.752495219);(213.1140214,1.197621617);(223.0718818,0.5414998668);(241.108936,1.552229509);(243.1245861,0.4983930461);(245.1038507,0.5448413146);(257.1038507,0.6854963359);(259.1195007,14.14825614);(261.1351508,0.951009245);(269.1038507,0.8518263815);(276.0984309,0.6710801613);(287.1144153,5.806868082);(288.0984309,3.170329774);(305.12498,38.8589087) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (66.03437413,1.225299946);(68.05002419,2.337287252);(81.04527316,1.447546696);(83.06092322,1.214896015);(93.04527316,3.706772862);(95.06092322,16.86835583);(106.0405221,1.17363591);(110.0718223,7.188755401);(122.0718223,1.847084946);(124.0398534,1.910066014);(150.0555035,12.31484862);(165.0664025,1.648126723);(168.0296827,1.836091677);(174.1031224,0.9692790088);(176.0347681,1.221196402);(178.0504181,0.9324766245);(186.1031224,1.354834843);(188.1187724,1.024320196);(192.0296827,1.170135008);(194.0453327,13.6088905);(196.0609828,1.690292904);(211.0718818,0.9446776154);(213.1140214,2.888649418);(241.108936,1.178779982);(259.1195007,7.895932086);(261.0875319,2.096078337);(261.1351508,1.125009056);(276.0984309,0.8481856819);(278.114081,1.566101575);(287.1144153,1.117048299);(305.12498,3.649344566) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (51.0234751,3.625237522);(52.01872406,1.62380552);(53.03912516,3.385609424);(54.03437413,1.277506336);(66.03437413,1.339570017);(67.0296231,2.374822054);(68.05002419,6.117037019);(78.03437413,2.103148404);(81.04527316,5.386312464);(83.06092322,2.706061685);(93.04527316,5.804775486);(95.06092322,13.50252631);(110.0718223,3.603396913);(112.0398534,2.152709104);(122.0242034,2.32903908);(124.0398534,4.75937584);(136.0398534,6.800312446);(150.0555035,4.598309632);(154.0405221,1.501029497);(156.0561722,1.10479761);(163.0507525,4.792201543);(170.0718223,3.832558745);(172.0874723,1.3524605);(174.1031224,2.60904055);(177.0664025,1.958048607);(186.1031224,1.980497984);(194.0453327,2.263191175);(201.1140214,1.104844565);(213.1140214,1.523914252);(257.1038507,1.149631608);(261.1351508,1.338228107) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (41.01397303,0.5402300651);(43.0296231,0.6303767027);(65.01397303,0.422180566);(67.0296231,0.3162031314);(79.0296231,0.5311947735);(81.04527316,1.666201272);(93.04527316,0.317610797);(106.0405221,0.3918258732);(108.0561722,2.926950385);(110.0718223,4.227631234);(112.0874723,0.5469049085);(136.0398534,0.2922338202);(138.0555035,0.7089366326);(165.0664025,0.7836170065);(180.0296827,0.49272151);(182.0453327,2.556880914);(192.0296827,0.700833503);(194.0453327,0.6715670393);(196.0609828,1.073190994);(209.0562318,4.259440807);(213.1140214,0.4506098106);(215.1296715,1.675248933);(241.108936,0.6222594568);(257.1038507,1.641004906);(259.1195007,12.72603948);(274.0827809,0.3929549749);(276.0984309,1.428227112);(285.0987653,1.959079207);(286.0827809,0.3711801084);(287.0780298,0.8608171313);(303.10933,53.81584695) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (42.03437413,1.034390798);(65.01397303,1.095348721);(67.0296231,1.124979163);(79.0296231,1.755810849);(81.04527316,7.277760374);(108.0561722,3.263044057);(110.0718223,6.446186639);(112.0874723,0.960145137);(136.0398534,2.579805517);(138.0555035,3.011846879);(163.0507525,2.403314776);(165.0664025,3.588647219);(179.0820526,1.016618036);(180.0296827,0.9803777349);(182.0453327,5.172068509);(192.0296827,1.370700061);(207.0405817,1.208029974);(209.0562318,8.589856193);(213.1140214,2.573358235);(215.1296715,3.327938006);(221.0562318,1.457673617);(223.0718818,1.451213915);(241.108936,1.244275549);(257.1038507,2.50965185);(259.1195007,11.24430922);(274.0827809,1.20196646);(276.0984309,2.181266136);(285.0987653,0.9318558406);(286.0827809,1.400773814);(287.0780298,1.106178558);(303.10933,16.49060816) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (26.003074,3.712441443);(40.01872406,2.61031868);(41.01397303,4.514598606);(42.03437413,4.021407108);(44.99765427,3.348170091);(50.003074,1.537335223);(52.01872406,3.650531405);(65.01397303,3.777695366);(66.03437413,1.253241051);(67.0296231,2.055548204);(79.0296231,4.979610342);(81.04527316,10.11927177);(83.06092322,1.875031292);(86.02420337,3.04212041);(88.03985343,1.778151245);(91.0296231,1.178794618);(93.04527316,3.961866098);(106.0405221,1.736792964);(108.0561722,3.651110978);(110.0718223,3.184785829);(136.0398534,2.988779488);(142.0140326,1.473000311);(150.0555035,1.449067709);(161.0351024,1.653846954);(163.0507525,7.933135569);(165.0664025,6.982258761);(168.0296827,1.673060465);(182.0453327,1.329413334);(192.0296827,2.973429737);(209.0562318,4.327207144);(286.0827809,1.227977807) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (259.11895,9.04);(259.11895,9.04);(259.11895,9.04);(259.11895,9.04);(259.11895,9.04);(259.11895,9.04);(259.11895,9.04);(287.11387,14.09);(305.12443,100.0);(305.12443,100.0);(305.12443,100.0);(305.12443,100.0);(305.12443,100.0);(305.12443,100.0);(305.12443,100.0);(305.12443,100.0);(305.12443,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (95.06037,17.06);(95.06037,17.06);(95.06037,17.06);(95.06037,17.06);(123.04406,7.78);(150.05495,42.76);(165.06585,12.62);(167.0815,8.33);(179.0815,13.62);(194.04478,7.52);(194.04478,7.52);(194.04478,7.52);(211.09782,9.43);(213.11347,37.76);(215.12912,81.91);(217.09715,8.66);(218.0924,16.02);(218.0924,16.02);(232.10805,13.76);(232.10805,13.76);(233.1033,8.43);(239.09274,8.77);(241.10839,59.18);(243.12404,55.68);(245.1033,12.6);(259.11895,99.82);(259.11895,99.82);(259.11895,99.82);(259.11895,99.82);(259.11895,99.82);(259.11895,99.82);(259.11895,99.82);(261.08698,14.14);(261.08698,14.14);(261.1346,21.96);(261.1346,21.96);(261.1346,21.96);(262.08223,7.6);(270.08732,7.08);(278.11353,8.17);(278.11353,8.17);(278.11353,8.17);(278.11353,8.17);(287.11387,16.62);(288.09788,19.79);(288.09788,19.79);(288.09788,19.79);(305.12443,100.0);(305.12443,100.0);(305.12443,100.0);(305.12443,100.0);(305.12443,100.0);(305.12443,100.0);(305.12443,100.0);(305.12443,100.0);(305.12443,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (42.03383,28.58);(55.01784,22.48);(68.04948,66.72);(68.04948,66.72);(80.04948,21.84);(80.04948,21.84);(83.06037,26.4);(83.06037,26.4);(94.06513,23.98);(95.06037,100.0);(95.06037,100.0);(95.06037,100.0);(95.06037,100.0);(97.07602,33.78);(97.07602,33.78);(97.07602,33.78);(97.07602,33.78);(97.07602,33.78);(97.07602,33.78);(110.07127,18.35);(110.07127,18.35);(110.07127,18.35);(110.07127,18.35);(123.04406,24.1);(136.0393,17.64);(146.02365,24.13);(148.0393,54.11);(150.05495,47.2);(152.0706,21.36);(162.10257,17.69);(165.06585,26.35);(177.06585,41.34);(179.0815,60.39);(187.09782,17.52);(189.06585,18.65);(194.04478,25.75);(194.04478,25.75);(194.04478,25.75);(196.06043,48.99);(196.06043,48.99);(196.06043,48.99);(211.07133,19.23);(211.07133,19.23);(211.07133,19.23);(213.06585,23.88);(213.11347,54.46);(215.12912,34.09);(216.11314,23.9);(232.10805,17.34);(232.10805,17.34);(233.1033,18.07) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (110.07237,14.91);(110.07237,14.91);(110.07237,14.91);(110.07237,14.91);(110.07237,14.91);(110.07237,14.91);(138.05605,15.97);(138.05605,15.97);(213.11457,52.27);(215.13022,17.5);(257.1044,12.7);(257.1044,12.7);(257.1044,12.7);(257.1044,12.7);(259.12005,100.0);(259.12005,100.0);(259.12005,100.0);(259.12005,100.0);(259.12005,100.0);(259.12005,100.0);(259.12005,100.0);(259.12005,100.0);(259.12005,100.0);(259.12005,100.0);(259.12005,100.0);(303.10988,20.78);(303.10988,20.78);(303.10988,20.78);(303.10988,20.78);(303.10988,20.78);(303.10988,20.78);(303.10988,20.78);(303.10988,20.78);(303.10988,20.78) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (44.9982,5.78);(108.05672,23.08);(110.07237,6.91);(110.07237,6.91);(110.07237,6.91);(110.07237,6.91);(110.07237,6.91);(110.07237,6.91);(138.05605,29.79);(138.05605,29.79);(163.0513,19.96);(165.06695,9.86);(175.0513,5.83);(179.0826,7.45);(187.09892,7.23);(188.11932,7.14);(189.06695,7.36);(191.0826,11.85);(211.09892,9.02);(213.11457,100.0);(215.13022,68.29);(217.09825,6.41);(218.0935,7.27);(229.0731,10.43);(230.0935,10.29);(230.0935,10.29);(232.10915,15.21);(232.10915,15.21);(232.10915,15.21);(233.1044,22.29);(233.1044,22.29);(241.10948,42.57);(245.05678,10.1);(255.08875,13.67);(257.05678,5.09);(257.1044,11.96);(257.1044,11.96);(257.1044,11.96);(257.1044,11.96);(259.12005,77.08);(259.12005,77.08);(259.12005,77.08);(259.12005,77.08);(259.12005,77.08);(259.12005,77.08);(259.12005,77.08);(259.12005,77.08);(259.12005,77.08);(259.12005,77.08);(259.12005,77.08);(285.09931,14.36);(303.10988,17.41);(303.10988,17.41);(303.10988,17.41);(303.10988,17.41);(303.10988,17.41);(303.10988,17.41);(303.10988,17.41);(303.10988,17.41);(303.10988,17.41) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (67.03017,6.13);(108.05672,5.75);(124.0404,7.49);(124.0404,7.49);(138.05605,13.42);(138.05605,13.42);(158.07237,5.39);(161.03565,37.1);(163.0513,78.89);(165.06695,100.0);(167.0826,15.23);(179.0826,6.19);(187.09892,7.05);(189.06695,12.51);(191.04622,6.66);(191.0826,12.32);(209.05678,4.7);(209.05678,4.7);(209.05678,4.7);(209.05678,4.7);(211.09892,4.98);(213.11457,48.02);(215.0826,9.44);(215.13022,38.19);(217.09825,6.99);(230.0935,7.33);(230.0935,7.33);(232.10915,9.07);(232.10915,9.07);(232.10915,9.07);(241.10948,31.65);(243.04113,4.95);(245.05678,9.79) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| 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