5-Hydroxynorvaline-betaxanthin
precursor
Showing entry for 5-Hydroxynorvaline-betaxanthin
Identification
- PhytoHub ID
- PHUB000456
- Name
- 5-Hydroxynorvaline-betaxanthin
- Systematic Name
- Not Available
- Synonyms
- Humilixanthin
- CAS Number
- Not Available
- Average Mass
- 326.305
- Monoisotopic Mass
- 326.111400928
- Chemical Formula
- C14H18N2O7
- IUPAC Name
- (2R,4E)-4-[(2Z)-2-{[(1S)-1-carboxy-4-hydroxybutyl]imino}ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid
- InChI Key
- RVPIQBBRHBAQKG-CFJJVPNFSA-N
- InChI Identifier
InChI=1S/C14H18N2O7/c17-5-1-2-9(12(18)19)15-4-3-8-6-10(13(20)21)16-11(7-8)14(22)23/h3-4,6,9,11,16-17H,1-2,5,7H2,(H,18,19)(H,20,21)(H,22,23)/b8-3-,15-4-/t9-,11+/m0/s1
- SMILES
OCCC[C@H](\N=C/C=C1\C[C@@H](NC(=C1)C(O)=O)C(O)=O)C(O)=O
- Structure
Structure for 5-Hydroxynorvaline-betaxanthin
Calculated Properties
- Solubility (ALOGPS)
- 2.85e-01 g/l
- LogS (ALOGPS)
- -3.06
- LogP (ALOGPS)
- 0.34
- Hydrogen Acceptors
- 9
- Hydrogen Donors
- 5
- Rotatable Bond Count
- 8
- Polar Surface Area
- 156.51999999999998
- Refractivity
- 79.36599999999999
- Polarizability
- 31.43539156218162
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- 8.670476100375264
- pKa (strongest acidic)
- 1.6970416578804552
- Number of Rings
- 1
- 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
- D-alpha-amino acids
- Alternative Parent Names
- ["Amino acids", "Azacyclic compounds", "Carbonyl compounds", "Carboxylic acids", "Dialkylamines", "Enamines", "Hydrocarbon derivatives", "Organic oxides", "Organopnictogen compounds", "Primary alcohols", "Propargyl-type 1,3-dipolar organic compounds", "Shiff bases", "Tetrahydropyridines", "Tricarboxylic acids and derivatives"]
- External Descriptor Annotations
- ["Betaxanthins", "non-proteinogenic alpha-amino acid"]
- Substituent Names
- ["Alcohol", "Aldimine", "Aliphatic heteromonocyclic compound", "Amine", "Amino acid", "Azacycle", "Carbonyl group", "Carboxylic acid", "D-alpha-amino acid", "Enamine", "Hydrocarbon derivative", "Hydropyridine", "Imine", "Organic 1,3-dipolar compound", "Organic nitrogen compound", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organonitrogen compound", "Organooxygen compound", "Organopnictogen compound", "Primary alcohol", "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 | (27.02292522,2.43893113);(31.01783932,2.907231454);(43.01783932,1.846368473);(44.02566392,1.591617577);(44.99710422,2.186406958);(45.03348852,1.637530897);(58.04131312,2.50545756);(59.04913772,1.962528695);(117.0546151,3.498203146);(148.0393004,2.242415838);(150.0549496,2.584281625);(165.0658474,4.591595758);(182.0447778,2.269501955);(194.0447778,3.027192452);(195.0889867,2.57494086);(196.060427,2.506534026);(196.0968113,2.107683653);(209.0556756,2.622944317);(210.0635002,1.81147528);(267.061153,3.389264764);(279.0975373,2.390334883);(280.1053619,5.976154952);(281.0768022,1.651298625);(281.1131865,13.60680055);(282.1163042,2.140332724);(282.1210111,4.634824136);(294.0846268,2.226005816);(295.0924514,3.727582841);(296.100276,1.661791199);(308.100276,4.922362076);(309.1081006,6.760405782) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (41.03912516,0.4511020356);(59.04968984,0.7433403047);(71.04968984,0.4447372004);(86.06058888,0.533408195);(99.04460446,1.352489378);(114.0555035,0.4139273852);(117.0551691,2.132700527);(132.0660682,1.78282329);(134.0817182,0.4894104523);(150.0555035,0.454603385);(158.0817182,0.4903080545);(168.0296827,0.8140477121);(170.0453327,0.6187608808);(182.0453327,0.6101964075);(192.0296827,0.5171952671);(194.0453327,2.162082102);(211.0718818,0.9832617959);(235.1082673,1.822901635);(249.0875319,0.9701564615);(263.103182,9.945630735);(265.118832,1.657859317);(267.0617111,1.116158734);(277.0824465,0.5072684005);(279.0980966,0.7504175203);(281.1137466,14.59717778);(283.1293967,0.8594581299);(291.0980966,5.657862356);(295.0930112,1.575143451);(297.1086613,0.7153218115);(309.1086613,25.02115278);(327.1192259,19.80909651) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (41.03912516,0.9311448899);(59.04968984,1.176592446);(71.04968984,1.266037726);(86.06058888,3.158190644);(99.04460446,0.8282476904);(114.0555035,0.9447635404);(117.0551691,0.6694085971);(124.0398534,1.651035345);(128.0347681,0.7393120472);(132.0660682,2.514212526);(144.0660682,0.8452313208);(150.0555035,11.385007);(168.0296827,2.089627506);(170.0453327,0.7477597451);(176.0347681,1.324017301);(178.0504181,0.6558177792);(192.0296827,1.077327711);(194.0453327,18.83577271);(196.0609828,1.592466758);(208.0973683,1.132122152);(211.0718818,1.432610389);(235.1082673,5.584792085);(237.1239174,0.9027283552);(249.0875319,1.05566452);(261.0875319,0.6381211648);(263.103182,13.7298266);(265.118832,2.724098509);(281.1137466,9.947097507);(291.0980966,2.33600022);(309.1086613,5.917092294);(327.1192259,2.167872933) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (41.03912516,2.095741272);(45.03403978,2.35358121);(55.01838972,1.762442427);(59.04968984,2.075609783);(71.04968984,7.138067755);(86.06058888,3.189488796);(99.04460446,1.758553582);(112.0398534,2.440330505);(114.0555035,3.423617257);(124.0398534,5.434325466);(136.0398534,8.119582021);(138.0555035,1.462415722);(150.0555035,4.479325899);(150.091889,2.708091552);(163.0507525,3.500894715);(168.0296827,1.467075605);(182.0453327,1.977346928);(194.0453327,2.678392792);(196.0973683,1.79259728);(208.0973683,1.936266854);(211.0718818,1.461753502);(211.1082673,1.614863823);(221.0562318,2.013235624);(223.1082673,1.940313377);(235.0718818,2.587734377);(235.1082673,5.782136443);(249.0875319,5.207138994);(261.0875319,2.151169717);(263.103182,10.47024268);(265.118832,3.417794554);(297.1086613,1.559869492) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (17.00273965,0.7114890104);(59.04968984,0.4804447917);(86.06058888,0.3797471956);(100.0398534,0.4387180009);(114.0555035,1.152292205);(115.0395191,0.6906515304);(128.0347681,0.4079512518);(130.0504181,1.736332267);(132.0660682,3.767694008);(134.0817182,0.5690797367);(138.0555035,0.4805484497);(180.0296827,0.3766604491);(182.0453327,2.041207177);(192.0296827,0.4722542319);(194.0453327,0.7155004204);(196.0609828,0.5960037223);(209.0562318,1.74101601);(235.1082673,0.7687451083);(237.1239174,2.708023561);(249.0875319,0.7998205311);(251.103182,2.553567148);(263.103182,4.491068575);(267.0617111,0.5577824974);(277.0824465,0.6879968752);(279.0980966,2.407869521);(281.1137466,15.93958865);(293.0773611,0.7272858655);(295.0930112,6.090604905);(307.0930112,8.175966049);(309.0722758,0.6278258579);(325.1035759,36.7062644) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (17.00273965,1.113348992);(86.06058888,1.648117834);(100.0398534,0.8518401922);(114.0555035,1.867172693);(115.0395191,1.021884283);(130.0504181,2.21050012);(132.0660682,2.734217184);(136.0398534,1.72936406);(138.0555035,2.110385136);(163.0507525,0.7980459171);(165.0664025,1.257966514);(180.0296827,0.7572935572);(182.0453327,4.442407241);(192.0296827,1.147054994);(209.0562318,4.812773073);(233.0926173,1.032721752);(235.1082673,4.381655676);(237.1239174,5.081692598);(249.0875319,2.284057627);(251.103182,4.810957835);(261.0875319,1.05595017);(263.103182,8.838108746);(265.046061,1.001784748);(267.0617111,1.264341879);(277.0824465,2.002494227);(279.0980966,3.767748504);(281.1137466,13.95857124);(293.0773611,1.073178969);(295.0930112,3.826568574);(307.0930112,5.745794547);(325.1035759,11.37200112) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00273965,1.359871378);(43.01838972,3.207749851);(44.99765427,5.345313);(59.04968984,1.384076625);(69.99290324,3.124248101);(71.04968984,1.95569784);(72.0085533,4.849465521);(84.04493881,3.762395197);(86.02420337,4.599074882);(86.06058888,10.17109752);(98.02420337,1.435823602);(98.06058888,1.842227153);(100.0398534,2.89095915);(112.0398534,2.467574785);(114.0555035,7.737163059);(115.0395191,1.8728386);(130.0504181,4.62586463);(132.0660682,5.394318626);(136.0398534,2.933119518);(138.0555035,1.602743975);(148.0398534,1.750348117);(150.0555035,2.536821217);(163.0507525,2.370049673);(165.0664025,2.678925808);(182.0453327,1.412364062);(192.0296827,1.844911952);(194.0453327,1.551957626);(209.0562318,4.074857936);(235.1082673,3.620459589);(237.1239174,2.279218325);(263.103182,3.318462681) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Common beetroot | Vegetables, Root 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