PhytoHub: Showing entry for Tyramine-betaxanthin

Tyramine-betaxanthin

Identification

PhytoHub ID

PHUB000440

Name

Tyramine-betaxanthin

Systematic Name

Not Available

Synonyms

Miraxanthin III

CAS Number

5589-85-5

Average Mass

330.34

Monoisotopic Mass

330.121571688

Chemical Formula

C₁₇H₁₈N₂O₅

IUPAC Name

(4E)-4-[(2Z)-2-{[2-(4-hydroxyphenyl)ethyl]imino}ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid

InChI Key

LWXJBFFPVPUUSL-JEUDWDASSA-N

InChI Identifier

InChI=1S/C17H18N2O5/c20-13-3-1-11(2-4-13)5-7-18-8-6-12-9-14(16(21)22)19-15(10-12)17(23)24/h1-4,6,8-9,15,19-20H,5,7,10H2,(H,21,22)(H,23,24)/b12-6-,18-8-

SMILES

OC(=O)C1C\C(=C/C=N\CCC2=CC=C(O)C=C2)C=C(N1)C(O)=O

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 9.78e-02 g/l
LogS (ALOGPS): -3.53
LogP (ALOGPS): 2.17
Hydrogen Acceptors: 7
Hydrogen Donors: 4
Rotatable Bond Count: 6
Polar Surface Area: 119.22
Refractivity: 89.08230000000002
Polarizability: 33.99660486609703
Formal Charge: 0
Physiological Charge: 0
pKa (strongest basic): 11.98524794108094
pKa (strongest acidic): 3.8453518439002035
Number of Rings: 2
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: No
Veber's Rule: No
MDDR-like Rule: No

External Links

ChEBI: 6947
PubChem: 5281202
KEGG: 08556
PubChem: 441627
PeakForestCompound: 000371

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: Alpha amino acids
Alternative Parent Names: ["1-hydroxy-2-unsubstituted benzenoids", "Amino acids", "Azacyclic compounds", "Benzene and substituted derivatives", "Carbonyl compounds", "Carboxylic acids", "Dialkylamines", "Dicarboxylic acids and derivatives", "Enamines", "Hydrocarbon derivatives", "Organic oxides", "Organopnictogen compounds", "Propargyl-type 1,3-dipolar organic compounds", "Shiff bases", "Tetrahydropyridines"]
External Descriptor Annotations: ["Betaxanthins", "non-proteinogenic alpha-amino acid"]
Substituent Names: ["1-hydroxy-2-unsubstituted benzenoid", "Aldimine", "Alpha-amino acid", "Amine", "Amino acid", "Aromatic heteromonocyclic compound", "Azacycle", "Benzenoid", "Carbonyl group", "Carboxylic acid", "Dicarboxylic acid or derivatives", "Enamine", "Hydrocarbon derivative", "Hydropyridine", "Imine", "Monocyclic benzene moiety", "Organic 1,3-dipolar compound", "Organic nitrogen compound", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organonitrogen compound", "Organooxygen compound", "Organopnictogen compound", "Phenol", "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 LC-MS/MS	Not Available	Positive	low	View Spectrum	(107.0496898,1.041839842);(119.0496898,0.8647310608);(121.0653399,8.601939819);(134.0605889,0.66848617);(136.0762389,5.856642412);(138.091889,1.805089933);(148.0762389,0.5604539561);(150.0555035,0.8196607298);(158.0605889,0.5153773461);(160.0762389,0.4749303887);(162.091889,1.013754748);(168.0296827,1.032443162);(170.0453327,0.7725003265);(182.0453327,0.7703034848);(192.0296827,1.022926389);(194.0453327,2.958325323);(196.0609828,0.5123202386);(196.0762389,0.549997135);(211.0718818,1.768604615);(223.0718818,0.4909430519);(237.0875319,0.589680959);(239.1184381,1.214694654);(267.1133527,1.765866149);(269.1290028,0.5002193712);(271.1082673,0.5501348707);(283.1082673,0.6903585037);(285.1239174,14.3652574);(287.1395675,0.9577546735);(295.1082673,0.8549478374);(313.118832,6.91465231);(331.1293967,39.49516314)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(95.04968984,0.6471412113);(103.0547752,0.720510662);(107.0496898,1.254559658);(119.0496898,4.130679279);(121.0653399,18.0968208);(124.0398534,1.949872237);(132.0449388,1.209897336);(136.0762389,7.874780544);(138.091889,0.7276797778);(148.0762389,2.047850859);(150.0555035,12.69676801);(165.0664025,1.717768702);(168.0296827,1.895471431);(170.0453327,0.6438264615);(176.0347681,1.255532701);(178.0504181,0.9674807542);(192.0296827,1.206172314);(194.0453327,13.7852832);(196.0609828,1.747371173);(198.0766329,0.6919381126);(200.1075391,0.9992112807);(211.0718818,0.9789380101);(212.1075391,1.41109827);(214.1231891,1.067603085);(223.0718818,1.072341316);(239.1184381,3.010709973);(267.1133527,1.551659647);(285.1239174,8.247548945);(287.1395675,1.159768075);(313.118832,1.413219353);(331.1293967,3.820496825)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(51.0234751,3.082953488);(53.03912516,1.175632995);(77.03912516,3.651115992);(79.05477522,2.652866851);(89.03912516,2.966837646);(91.05477522,3.643367629);(95.04968984,2.26879057);(103.0547752,3.011624841);(106.0656743,1.167720129);(107.0496898,8.202556157);(109.0653399,1.6192966);(112.0398534,1.882443762);(118.0656743,1.7152819);(119.0496898,4.252247423);(121.0653399,13.51269866);(122.0242034,2.357880926);(124.0398534,4.658821986);(136.0398534,6.924679808);(136.0762389,3.398308593);(150.0555035,4.636749392);(163.0507525,4.844133525);(177.0664025,1.688718979);(180.0449388,1.40658491);(194.0453327,1.628788711);(196.0762389,3.501903442);(198.091889,1.353915028);(200.1075391,2.564986484);(212.1075391,2.001824158);(239.1184381,1.52667345);(267.1133527,1.348025678);(287.1395675,1.352570291)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(105.0340398,0.5580030023);(107.0496898,3.424943827);(109.0653399,0.2505113855);(119.0496898,0.3188023798);(132.0449388,0.3965064294);(134.0605889,2.906611018);(136.0398534,0.2849837424);(136.0762389,4.172887935);(138.0555035,0.6943921541);(138.091889,0.5197831735);(148.0762389,0.2257703248);(163.0507525,0.282060922);(165.0664025,0.7736170107);(178.0504181,0.2203527002);(180.0296827,0.493649251);(182.0453327,2.563249324);(184.0609828,0.2422339462);(192.0296827,0.7009292701);(194.0453327,0.6689742359);(196.0609828,1.076191411);(209.0562318,4.241893111);(239.1184381,0.4343780705);(241.1340882,1.606780573);(267.1133527,0.8273162426);(283.1082673,1.644988151);(285.1239174,12.55689433);(311.103182,1.958060846);(311.103182,0.515978985);(312.0871975,0.3029935651);(313.0824465,0.8201321517);(329.1137466,54.31613053)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(105.0340398,1.385881517);(107.0496898,9.838504);(119.0496898,0.6589827982);(132.0449388,0.6443372656);(134.0605889,3.694161068);(136.0398534,2.581834636);(136.0762389,7.191803604);(138.0555035,3.01483711);(138.091889,0.9728278163);(148.0762389,0.6320096708);(161.0351024,0.6165541305);(163.0507525,2.409845112);(164.0347681,0.5957745303);(165.0664025,3.595683452);(180.0296827,1.012536706);(182.0453327,5.361262326);(191.0456671,0.9171975767);(192.0296827,1.399570797);(194.0453327,0.6183888852);(207.0405817,1.247656538);(209.0562318,8.722899026);(237.102788,0.671901394);(239.1184381,2.563681589);(241.1340882,3.306211314);(267.1133527,1.678064826);(281.0926173,0.8151214497);(283.1082673,2.613406469);(285.1239174,11.75164495);(311.103182,0.9722344279);(311.103182,0.6348770386);(329.1137466,17.88030798)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(26.003074,5.130367263);(28.01872406,1.807017135);(44.99765427,4.42554173);(86.02420337,3.818846938);(88.03985343,2.011536925);(93.03403978,2.634024321);(105.0340398,2.158741828);(107.0496898,6.520843975);(117.0340398,1.690086902);(118.0656743,1.864999123);(119.0496898,5.287251121);(121.0653399,1.673786974);(132.0449388,3.259055633);(134.0605889,7.699765702);(136.0398534,3.455507107);(136.0762389,5.640570771);(138.0555035,1.27557698);(142.0140326,1.589508193);(148.0398534,1.46683877);(150.0555035,1.36455873);(161.0351024,1.941797856);(163.0507525,9.355366137);(165.0664025,8.215598407);(168.0296827,1.185838768);(177.0664025,2.661218949);(179.0820526,1.143089114);(182.0453327,1.535483806);(191.0456671,1.356884777);(192.0296827,3.241326577);(205.0249316,1.099168581);(209.0562318,3.489800908)

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

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Showing entry for Tyramine-betaxanthin