Asparagine-betaxanthin
precursor
Showing entry for Asparagine-betaxanthin
Identification
- PhytoHub ID
- PHUB000434
- Name
- Asparagine-betaxanthin
- Systematic Name
- Not Available
- Synonyms
- Vulgaxanthin III
- CAS Number
- Not Available
- Average Mass
- 325.277
- Monoisotopic Mass
- 325.090999835
- Chemical Formula
- C13H15N3O7
- IUPAC Name
- (2S,4E)-4-(2-{[(1S)-2-carbamoyl-1-carboxyethyl]imino}ethylidene)-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid
- InChI Key
- ZVEXYBAPQJFYFJ-PXDRJJNMSA-N
- InChI Identifier
InChI=1S/C13H15N3O7/c14-10(17)5-7(11(18)19)15-2-1-6-3-8(12(20)21)16-9(4-6)13(22)23/h1-3,7,9,16H,4-5H2,(H2,14,17)(H,18,19)(H,20,21)(H,22,23)/b6-1-,15-2?/t7-,9-/m0/s1
- SMILES
[H][C@]1(C\C(=C/C=N[C@@H](CC(N)=O)C(O)=O)C=C(N1)C(O)=O)C(O)=O
- Structure
Structure for Asparagine-betaxanthin
Calculated Properties
- Solubility (ALOGPS)
- 3.54e-01 g/l
- LogS (ALOGPS)
- -2.96
- LogP (ALOGPS)
- -0.41
- Hydrogen Acceptors
- 9
- Hydrogen Donors
- 5
- Rotatable Bond Count
- 7
- Polar Surface Area
- 179.38
- Refractivity
- 76.1699
- Polarizability
- 30.435984144642365
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- 8.278419492874065
- pKa (strongest acidic)
- 1.5685953684611578
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- 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
- Asparagine and derivatives
- Alternative Parent Names
- ["Amino acids", "Azacyclic compounds", "Carbonyl compounds", "Carboxylic acids", "Dialkylamines", "Enamines", "Fatty amides", "Hydrocarbon derivatives", "L-alpha-amino acids", "Organic oxides", "Organopnictogen compounds", "Primary carboxylic acid amides", "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", "Asparagine or derivatives", "Azacycle", "Carbonyl group", "Carboxamide group", "Carboxylic acid", "Enamine", "Fatty acyl", "Fatty amide", "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", "Primary carboxylic acid amide", "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 GC-MS | GC-MS | Positive | Not Available | View Spectrum | (44.01308792,3.800930228);(44.99710422,2.282526846);(57.02091252,2.835756165);(58.02873712,2.121069133);(116.0342145,2.005555725);(148.0393004,2.328273958);(149.0709333,1.417955882);(150.0549496,2.536628846);(157.0607615,1.655640953);(165.0658474,4.402231063);(181.0607615,1.6840308);(182.0447778,2.369274906);(194.0447778,3.172708997);(195.0764107,2.692025436);(196.060427,2.616727496);(207.0400264,1.585477544);(208.047851,1.532220472);(209.0556756,2.738255473);(210.0635002,1.905857349);(234.0873085,8.650763308);(236.1029577,8.649193957);(255.0849613,1.519841374);(267.061153,3.823147571);(277.0693121,1.772326525);(278.0771367,3.107901244);(279.0849613,4.012495546);(280.0927859,6.707183301);(281.1006105,3.523653713);(307.0798754,3.919274588);(308.0877,6.635288565);(309.0717163,1.995783036) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (70.02928875,0.5016208911);(85.04018778,0.6256953951);(98.02420337,0.9082175176);(114.019118,0.4602745114);(116.0347681,2.648620401);(131.0456671,2.04387485);(133.0613171,0.5225012705);(150.0555035,0.4903316566);(157.0613171,0.5544487494);(168.0296827,0.8000701444);(170.0453327,0.6037002627);(182.0453327,0.6322377438);(192.0296827,0.5213287609);(194.0453327,2.208654964);(211.0718818,1.020777055);(234.0878662,2.29965812);(235.0718818,0.5748577925);(262.0827809,4.086915638);(263.0667965,3.635850287);(264.0984309,0.849426592);(265.0824465,2.142949963);(267.0617111,0.5724876754);(278.0776955,0.7895016559);(280.0933455,16.37294269);(281.0773611,1.632597714);(282.1089956,0.8826937101);(290.0776955,2.490881951);(291.0617111,4.69264951);(308.0882602,12.68426581);(309.0722758,9.658500344);(326.0988249,22.09146638) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (60.04493881,1.785339065);(70.02928875,1.200133476);(85.04018778,2.340530968);(114.019118,1.062677835);(116.0347681,1.526462804);(124.0398534,1.248413639);(131.0456671,2.022153025);(150.0555035,9.762600463);(168.0296827,1.785697509);(176.0347681,1.114725035);(192.0296827,0.9338865948);(194.0453327,20.07012256);(196.0609828,1.370953325);(207.0769672,1.046180579);(211.0718818,1.411772045);(221.0562318,1.078037427);(234.0878662,5.717438576);(235.0718818,2.439595494);(261.0511464,0.9649586164);(262.0827809,5.70046063);(263.0667965,3.474393675);(264.0984309,0.8659324073);(265.0824465,6.017161035);(267.0617111,1.825472222);(280.0933455,8.376418576);(281.0773611,1.014442676);(290.0776955,1.100849195);(291.0617111,2.99879067);(308.0882602,3.993788947);(309.0722758,4.133803316);(326.0988249,1.616807614) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (42.03437413,1.040752281);(60.04493881,1.473400412);(70.02928875,9.491079235);(71.01330434,1.114738181);(72.04493881,1.114692062);(85.04018778,7.697046159);(87.05583784,1.795313207);(88.03985343,1.001163704);(97.04018778,2.23905055);(98.02420337,2.365305303);(112.0398534,2.233200398);(113.0351024,1.277600646);(116.0347681,2.773868866);(122.0242034,1.184586546);(124.0398534,5.466451876);(131.0456671,2.691450131);(136.0398534,8.390923002);(149.0714879,1.774174729);(150.0555035,4.504716014);(163.0507525,4.526292606);(168.0296827,1.202137543);(182.0453327,2.102349717);(192.0296827,1.039257051);(194.0453327,2.712780922);(207.0769672,2.588236729);(208.0722162,1.165141715);(210.0878662,1.626197628);(211.0718818,1.155301905);(234.0878662,12.64439892);(235.0718818,6.70718719);(262.0827809,2.901204772) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (26.003074,0.3868198731);(41.99798862,2.593157005);(44.01363868,0.4680418721);(85.04018778,0.3401631558);(113.0351024,0.7843559375);(114.019118,1.483848436);(129.030017,1.740532184);(131.0456671,3.344266227);(133.0613171,0.6372781471);(138.0555035,0.4397346172);(180.0296827,0.3768368315);(182.0453327,1.961525003);(192.0296827,0.472267668);(194.0453327,0.705423717);(209.0562318,1.750104635);(221.0562318,0.4479816992);(234.0878662,0.7901598604);(235.0718818,0.3791063697);(236.1035163,2.733647681);(237.0875319,1.459577255);(262.0827809,3.733403314);(263.0667965,0.9365020634);(265.046061,1.831643314);(278.0776955,2.551772025);(279.0617111,0.4685583061);(280.0933455,16.18001123);(281.0773611,4.631496559);(306.0726101,6.617003379);(307.0566257,2.096092061);(308.0518747,0.6279865862);(324.0831748,37.03070299) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (26.003074,1.11950181);(41.99798862,18.1898629);(44.01363868,2.06201041);(58.02928875,2.264105124);(85.04018778,1.229074204);(86.02420337,0.9327003932);(113.0351024,1.043476885);(114.019118,1.153413591);(129.030017,1.538819136);(131.0456671,1.870797068);(136.0398534,1.251641013);(138.0555035,1.561793961);(165.0664025,1.060560279);(182.0453327,3.321883019);(192.0296827,0.9430161801);(209.0562318,3.800862342);(221.0562318,1.783806039);(234.0878662,3.61380282);(235.0718818,1.950668188);(236.1035163,4.193898213);(237.0875319,3.20537149);(262.0827809,5.159121811);(263.0667965,1.849591207);(265.046061,2.035933576);(276.0620454,0.9358914853);(278.0776955,2.90970506);(280.0933455,10.84777505);(281.0773611,4.275284365);(306.0726101,3.703946907);(307.0566257,1.768114448);(324.0831748,8.423571026) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (26.003074,1.762033932);(40.01872406,1.343572828);(41.99798862,39.14166984);(44.01363868,2.914160712);(44.99765427,2.39458467);(58.02928875,9.408761894);(69.99290324,1.529018203);(70.02928875,1.743192228);(72.0085533,1.530737593);(83.02453772,1.126158967);(85.04018778,4.317360939);(86.02420337,4.102412208);(98.02420337,1.037070653);(113.0351024,2.188745044);(114.019118,1.560841075);(129.030017,1.943550239);(131.0456671,2.240251311);(136.0398534,1.348446863);(138.0555035,0.9265237345);(148.0398534,1.333080573);(150.0555035,1.40934044);(163.0507525,1.663490368);(165.0664025,1.903263189);(168.0296827,0.8618323654);(192.0296827,1.444679994);(194.0453327,1.141914699);(209.0562318,2.415451066);(234.0878662,1.847267996);(236.1035163,1.250051994);(237.0875319,0.8732566847);(262.0827809,1.297277695) |
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