Phenylalanine-betaxanthin
precursor
Showing entry for Phenylalanine-betaxanthin
Identification
- PhytoHub ID
- PHUB000448
- Name
- Phenylalanine-betaxanthin
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 358.35
- Monoisotopic Mass
- 358.116486308
- Chemical Formula
- C18H18N2O6
- IUPAC Name
- (2S,4E)-4-[(2Z)-2-{[(1S)-1-carboxy-2-phenylethyl]imino}ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid
- InChI Key
- HAMXRPQAHZQQOG-KBBYHXIASA-N
- InChI Identifier
InChI=1S/C18H18N2O6/c21-16(22)13(8-11-4-2-1-3-5-11)19-7-6-12-9-14(17(23)24)20-15(10-12)18(25)26/h1-7,9,13,15,20H,8,10H2,(H,21,22)(H,23,24)(H,25,26)/b12-6-,19-7-/t13-,15-/m0/s1
- SMILES
[H][C@]1(C\C(=C/C=N\[C@@H](CC2=CC=CC=C2)C(O)=O)C=C(N1)C(O)=O)C(O)=O
- Structure
Structure for Phenylalanine-betaxanthin
Calculated Properties
- Solubility (ALOGPS)
- 4.39e-02 g/l
- LogS (ALOGPS)
- -3.91
- LogP (ALOGPS)
- 1.82
- Hydrogen Acceptors
- 8
- Hydrogen Donors
- 4
- Rotatable Bond Count
- 7
- Polar Surface Area
- 136.29
- Refractivity
- 92.9313
- Polarizability
- 35.39100624987586
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- 8.624591893869495
- pKa (strongest acidic)
- 1.8123627226118437
- 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
- Phenylalanine and derivatives
- Alternative Parent Names
- ["Amino acids", "Amphetamines and derivatives", "Azacyclic compounds", "Carbonyl compounds", "Carboxylic acids", "Dialkylamines", "Enamines", "Hydrocarbon derivatives", "L-alpha-amino acids", "Organic oxides", "Organopnictogen compounds", "Phenylpropanoic acids", "Propargyl-type 1,3-dipolar organic compounds", "Shiff bases", "Tetrahydropyridines", "Tricarboxylic acids and derivatives"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["3-phenylpropanoic-acid", "Aldimine", "Alpha-amino acid", "Amine", "Amino acid", "Amphetamine or derivatives", "Aromatic heteromonocyclic compound", "Azacycle", "Benzenoid", "Carbonyl group", "Carboxylic acid", "Enamine", "Hydrocarbon derivative", "Hydropyridine", "Imine", "L-alpha-amino acid", "Monocyclic benzene moiety", "Organic 1,3-dipolar compound", "Organic nitrogen compound", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organonitrogen compound", "Organooxygen compound", "Organopnictogen compound", "Phenylalanine or derivatives", "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 | (91.05477522,10.38746314);(93.07042529,1.368104539);(103.0547752,0.6594377283);(118.0656743,0.7931944289);(131.0496898,1.187990996);(149.0602545,3.083058253);(150.0555035,0.6019158616);(164.0711536,2.471266046);(166.0868036,0.6861630953);(168.0296827,0.8917165485);(170.0453327,0.6724952543);(176.0711536,0.3877032763);(182.0453327,0.6671998605);(186.0555035,0.4008661135);(190.0868036,0.6983766315);(192.0296827,0.5720963224);(194.0453327,2.305661998);(196.0609828,0.3832230307);(211.0718818,1.140953283);(267.0617111,0.3932281351);(267.1133527,2.844664618);(269.1290028,0.4055373475);(281.0773611,0.4406072178);(295.1082673,3.541203648);(297.1239174,1.078538433);(311.103182,1.021346958);(313.118832,21.57575141);(315.1344821,1.489904035);(323.103182,1.720897021);(341.1137466,8.53504346);(359.1243113,27.59439131) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (91.05477522,6.90827136);(103.0547752,1.836562876);(118.0656743,4.189026133);(124.0398534,1.625638507);(149.0602545,1.016433043);(150.0555035,12.81481276);(164.0711536,3.248124536);(165.0664025,0.8525902529);(168.0296827,2.120904943);(170.0453327,0.7430985558);(176.0347681,1.431791787);(176.0711536,1.34948252);(178.0504181,0.7616891103);(192.0296827,1.106101711);(194.0453327,17.92401606);(196.0609828,1.665133648);(198.0766329,0.7012351324);(211.0718818,1.603646838);(238.0868036,0.7378733629);(240.1024537,1.55211352);(242.1181038,1.115931124);(265.0977027,0.811465708);(267.0617111,0.8809660638);(267.1133527,7.822383001);(269.1290028,1.242152195);(295.1082673,3.064249905);(297.1239174,1.346184597);(313.118832,13.15416129);(315.1344821,1.866195687);(341.1137466,1.795472383);(359.1243113,2.712291391) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (51.0234751,1.444358843);(65.03912516,1.864102899);(75.0234751,1.27528585);(77.03912516,1.284000734);(91.05477522,33.54060252);(93.07042529,7.520068728);(97.10172542,1.177703452);(103.0547752,7.434545499);(105.0704253,0.8866663165);(112.0398534,1.908324358);(118.0656743,1.559947094);(122.0242034,0.9374199712);(124.0398534,3.961668818);(130.0656743,1.728890832);(136.0398534,5.866384424);(149.0602545,1.316971107);(150.0555035,2.974904466);(163.0507525,2.71234124);(164.0711536,0.8105419293);(182.0453327,0.8437699686);(182.0969744,2.376260867);(194.0453327,1.252858686);(210.0555035,0.8433476779);(228.1024537,1.044820701);(235.0718818,0.8591982527);(240.1024537,1.70898429);(243.1133527,1.047830062);(255.1133527,1.134130329);(267.1133527,5.311572458);(311.103182,1.066714675);(315.1344821,2.305782947) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (72.0085533,0.4819413103);(77.03912516,0.7578939862);(118.0656743,0.4465677426);(138.0555035,0.5361827792);(146.0605889,0.8418385009);(147.0446045,0.8051582406);(160.0398534,0.4391224808);(162.0555035,1.922791077);(164.0711536,4.15128825);(166.0868036,0.6446137643);(180.0296827,0.4056921657);(182.0453327,2.160101873);(192.0296827,0.5069710555);(194.0453327,0.7679705926);(196.0609828,0.6454371447);(209.0562318,1.822363334);(221.0562318,1.078704192);(223.0718818,1.327031902);(249.0511464,0.6568144215);(265.046061,2.096012861);(267.0617111,4.861621208);(267.1133527,0.9875378982);(269.1290028,3.58845169);(295.1082673,1.344240361);(311.103182,1.268765843);(311.103182,1.415809205);(313.118832,8.891268458);(313.118832,10.4812874);(339.0980966,2.991044825);(341.0773611,0.6755813577);(357.1086613,40.99989408) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (72.0085533,2.499097028);(91.05477522,3.674732415);(118.0656743,1.871439807);(136.0398534,1.791820635);(138.0555035,2.18028882);(146.0605889,0.9211128057);(147.0446045,1.083751542);(162.0555035,2.02704145);(163.0507525,0.8199578356);(164.0711536,2.58732874);(165.0664025,1.28332795);(182.0453327,4.355050032);(192.0296827,1.159263269);(209.0562318,4.749665728);(219.0405817,0.9326726369);(221.0562318,4.970110822);(223.0718818,3.278234759);(249.0511464,1.08018224);(265.046061,3.24166152);(265.0977027,1.318263616);(267.0617111,6.164716672);(267.1133527,5.174360319);(269.1290028,6.486752552);(295.1082673,2.462085671);(309.0875319,1.156302248);(311.103182,1.694686623);(311.103182,2.089666964);(313.118832,7.177972284);(313.118832,8.712866645);(339.0980966,1.351436911);(357.1086613,11.70414946) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (44.99765427,5.005945654);(69.99290324,10.22138141);(70.02928875,1.042322041);(72.0085533,11.35601937);(77.03912516,3.653081088);(86.02420337,3.746963648);(88.03985343,1.184698682);(89.03912516,1.325382555);(91.05477522,6.534752484);(103.0547752,2.132417382);(116.0500242,2.648416456);(118.0656743,7.906937777);(130.0656743,1.996916563);(132.0813243,1.062638745);(136.0398534,2.616242566);(138.0555035,1.453356868);(146.0605889,2.525422471);(147.0446045,1.743850278);(148.0398534,1.586033533);(150.0555035,2.289047018);(162.0555035,3.836290794);(163.0507525,2.150246193);(164.0711536,4.68616759);(165.0664025,2.425948715);(182.0453327,1.155456623);(192.0296827,1.666058808);(194.0453327,1.387388185);(209.0562318,3.090936408);(221.0562318,2.035117662);(267.1133527,3.381214781);(269.1290028,2.153347645) |
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