Citrulline
precursor
Showing entry for Citrulline
Identification
- PhytoHub ID
- PHUB001955
- Name
- Citrulline
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- 627-77-0
- Average Mass
- 175.188
- Monoisotopic Mass
- 175.095691291
- Chemical Formula
- C6H13N3O3
- IUPAC Name
- 2-amino-5-(carbamoylamino)pentanoic acid
- InChI Key
- RHGKLRLOHDJJDR-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)
- SMILES
NC(CCCNC(N)=O)C(O)=O
- Structure
Structure for Citrulline
Calculated Properties
- Solubility (ALOGPS)
- 2.18e+01 g/l
- LogS (ALOGPS)
- -0.90
- LogP (ALOGPS)
- -3.27
- Hydrogen Acceptors
- 4
- Hydrogen Donors
- 4
- Rotatable Bond Count
- 5
- Polar Surface Area
- 118.43999999999998
- Refractivity
- 41.329
- Polarizability
- 17.5050766741452
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- 9.225134668659093
- pKa (strongest acidic)
- 2.2682474980163243
- Number of Rings
- 0
- 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
- Amino acids
- Sub-class
- Not Available
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
- ["Amino acids", "Carbonyl compounds", "Carboxylic acids", "Fatty acids and conjugates", "Hydrocarbon derivatives", "Monoalkylamines", "Monocarboxylic acids and derivatives", "Organic oxides", "Organopnictogen compounds", "Ureas"]
- External Descriptor Annotations
- ["citrullines"]
- Substituent Names
- ["Aliphatic acyclic compound", "Alpha-amino acid", "Amine", "Amino acid", "Carbonic acid derivative", "Carbonyl group", "Carboxylic acid", "Fatty acid", "Hydrocarbon derivative", "Monocarboxylic acid or derivatives", "Organic nitrogen compound", "Organic oxide", "Organic oxygen compound", "Organonitrogen compound", "Organooxygen compound", "Organopnictogen compound", "Primary aliphatic amine", "Primary amine", "Urea"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (27.02292522,1.052662681);(28.01817382,2.712783175);(30.03382302,2.683128809);(42.03382302,1.690350177);(44.01308792,13.15684839);(44.04947222,1.060249465);(44.99710422,6.441524819);(56.04947222,1.547529613);(58.06512142,0.953059718);(60.03181032,1.00802513);(68.04947222,0.8031776295);(70.06512142,3.692109868);(71.02398572,3.664296541);(72.00800202,0.78818663);(72.03181032,0.7531374318);(73.03963492,13.59216317);(74.02365122,2.716464308);(74.04745952,0.6707824065);(85.03963492,0.686911803);(85.07601922,1.099096781);(86.04745952,0.739065647);(87.09166842,1.047602899);(100.0631087,0.8864713595);(114.0549496,0.6669459673);(115.0627742,0.8366426257);(116.0705988,0.8033648625);(129.0896557,0.8280476328);(130.0974803,2.545646881);(131.0814966,0.650931962);(157.0845698,0.8853723056);(159.0764107,1.411416126) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (27.02292522,1.052662681);(28.01817382,2.712783175);(30.03382302,2.683128809);(42.03382302,1.690350177);(44.01308792,13.15684839);(44.04947222,1.060249465);(44.99710422,6.441524819);(56.04947222,1.547529613);(58.06512142,0.953059718);(60.03181032,1.00802513);(68.04947222,0.8031776295);(70.06512142,3.692109868);(71.02398572,3.664296541);(72.00800202,0.78818663);(72.03181032,0.7531374318);(73.03963492,13.59216317);(74.02365122,2.716464308);(74.04745952,0.6707824065);(85.03963492,0.686911803);(85.07601922,1.099096781);(86.04745952,0.739065647);(87.09166842,1.047602899);(100.0631087,0.8864713595);(114.0549496,0.6669459673);(115.0627742,0.8366426257);(116.0705988,0.8033648625);(129.0896557,0.8280476328);(130.0974803,2.545646881);(131.0814966,0.650931962);(157.0845698,0.8853723056);(159.0764107,1.411416126) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (28.01817382,2.632725994);(30.03382302,3.068737083);(44.01308792,7.591396206);(60.03181032,0.7902838762);(68.04947222,0.8658450328);(70.06512142,1.771392854);(71.02398572,1.428258898);(73.03963492,8.556418232);(73.04679982,4.050807017);(74.02365122,1.597320443);(75.02606472,1.240394916);(85.03963492,0.7087898672);(87.05528412,0.7856936279);(89.04171392,1.955012455);(90.04953852,0.7258288997);(91.05736312,0.6485743464);(100.0631087,0.5966571656);(101.0709333,0.7999556255);(117.036628,1.940408835);(130.0974803,17.6894437);(131.0999088,1.223652365);(144.0475258,0.8261673796);(146.063175,3.952280503);(158.0923944,1.882849551);(160.0788242,0.608084995);(172.0788242,0.9411633629);(174.0944734,0.9272889172);(188.1101226,0.9997241028);(203.1210204,0.9741101455);(231.1159345,1.182331854);(232.1111831,0.6408746952) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (44.01308792,10.90154246);(44.99710422,5.094901939);(60.03181032,0.8182598454);(71.02398572,1.721044935);(71.03115062,1.132335769);(73.03963492,11.19434115);(73.04679982,7.310505298);(75.06244902,1.156619312);(86.04745952,0.9752775725);(88.05769762,1.074549764);(100.0576976,1.275810063);(100.0631087,0.8324482249);(101.0709333,1.145793399);(102.0733468,0.9661408102);(142.1046452,1.990481205);(145.0553504,0.8601053612);(146.063175,1.689207586);(159.0764107,0.6825573614);(172.0788242,1.482326322);(174.0873085,0.702357403);(186.0944734,0.7140329633);(186.1057057,0.8860220784);(188.1101226,0.7563346229);(200.1213549,0.8581155335);(201.1291795,0.6731760116);(202.1370041,1.502756696);(203.1210204,0.6611258466);(203.1448287,0.8464561121);(230.1319182,1.038727634);(231.1159345,0.9061339151);(232.1111831,0.7753382698) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (28.01817382,3.199571366);(30.03382302,3.218390327);(42.03382302,1.584874428);(44.01308792,1.10859448);(44.04947222,1.110315716);(44.99710422,3.160501816);(56.04947222,1.113186904);(70.06512142,2.287489396);(71.03115062,0.8691450016);(72.00800202,0.7488517403);(73.03963492,0.8715831571);(73.04679982,6.127808074);(74.02365122,6.711513613);(87.09166842,1.256621534);(102.0549496,1.473088052);(114.0549496,1.293700085);(116.0526117,5.049624304);(116.0705988,2.347832955);(131.0814966,1.470432763);(143.0635095,1.232687659);(145.0791587,4.183872103);(157.0791587,0.8619920945);(158.0869833,0.8707037974);(159.0948079,0.7938579588);(172.1026325,0.9679553787);(173.1104571,0.7626666944);(186.1057057,1.036891306);(200.1213549,0.9938136754);(202.1370041,2.433684546);(230.1319182,0.9864925474);(232.1111831,0.9603158948) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (28.01817382,1.076142355);(42.03382302,0.7287267389);(44.01308792,10.16291599);(44.04947222,0.8362319217);(44.99710422,2.394049272);(56.04947222,1.078400646);(70.06512142,2.070715195);(71.03115062,1.467080449);(73.03963492,0.8948957747);(73.04679982,10.44043458);(74.02365122,4.034920666);(74.04796012,0.8933486932);(75.06244902,0.7022746367);(100.0576976,1.258377495);(102.0549496,1.664361382);(102.0733468,1.76383224);(116.0705988,3.761245371);(131.0635095,0.9050656648);(145.0791587,3.936914885);(157.115543,1.090662242);(159.1311922,1.260734504);(172.1026325,0.7846794221);(174.0873085,1.04167888);(186.1057057,1.418195113);(200.1213549,0.8050292597);(201.1291795,0.8028101235);(202.1370041,2.246837682);(203.1448287,0.9424487999);(230.1319182,1.03135772);(231.1159345,1.33302423);(232.1111831,0.9983910812) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (28.01817382,1.12947381);(30.03382302,0.7985535244);(44.01308792,6.373957405);(57.06987282,0.9732868236);(59.03115062,1.214552854);(71.02398572,1.08395476);(73.01041552,0.9213379604);(73.03963492,7.263562871);(74.02365122,1.709446868);(75.02606472,4.142947012);(77.04171392,0.9428943832);(101.0709333,0.8486538949);(103.0209788,1.111336684);(128.0818311,0.9999495822);(130.0318766,1.710653352);(130.0974803,15.03727084);(131.0886615,0.9325850724);(131.0999088,1.040190542);(132.0475258,4.025812385);(132.1131295,1.067211534);(144.0475258,0.7978964789);(158.0923944,2.748835731);(172.0788242,1.781618302);(174.0873085,1.121979334);(174.0944734,0.7829589141);(176.1029577,1.209782188);(188.1101226,1.497680966);(189.1053712,0.964826934);(232.1111831,1.352566531);(273.1628821,0.8683402798);(274.1581307,0.9581243602) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (44.01308792,8.760235768);(44.99710422,3.219615069);(57.06987282,1.360790413);(59.03115062,1.869015099);(71.02398572,1.495306381);(73.03963492,9.192594603);(74.04204842,1.330264025);(85.03963492,1.206005248);(87.05528412,1.707719032);(101.0709333,1.163081863);(115.0937474,1.127479623);(130.0318766,1.586220345);(130.0974803,0.894757179);(132.0475258,2.169690874);(144.0475258,0.9233005129);(158.063175,0.7587354495);(159.0764107,1.412116405);(172.0788242,2.405662027);(174.0873085,1.416448542);(174.0944734,0.8941006495);(184.1515928,0.8352563681);(186.1057057,2.610227953);(188.1101226,0.8057490342);(188.1213549,3.218645098);(189.1053712,1.244576519);(218.0955339,0.8041227126);(231.1033585,0.8048048101);(232.1111831,1.884638479);(244.1839517,0.8909604854);(272.1788658,0.7800688314);(274.1581307,1.461093053) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (28.01817382,1.141873131);(30.03382302,1.487182726);(44.99710422,3.244027646);(47.01275342,0.9938221378);(57.06987282,1.637565102);(59.03115062,1.502702784);(70.06512142,1.406113587);(72.00800202,1.216794236);(73.03963492,1.148106059);(74.02365122,5.523371909);(88.03930042,1.085854444);(100.0213133,1.007223389);(102.0369625,2.479828361);(102.0549496,1.390778041);(114.0549496,1.218037248);(116.0705988,2.498515717);(117.0478603,1.094461297);(129.0478603,1.875343362);(131.0635095,3.465893287);(131.0814966,1.539003702);(143.0635095,1.467999142);(157.0791587,1.191738092);(158.0995593,1.466899822);(159.0764107,2.056799683);(174.0873085,1.164101466);(186.1057057,2.45091503);(187.1261063,1.722387751);(188.1213549,3.659516265);(232.1111831,2.118385014);(244.1839517,1.295359375);(274.1581307,1.366750283) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (44.01308792,10.12526484);(44.99710422,2.051664353);(55.05422362,0.764659012);(57.01550142,0.7304743088);(57.06987282,2.344649603);(59.03115062,1.623893048);(70.06512142,1.496084827);(73.03963492,1.211789784);(74.02365122,3.043892571);(88.03930042,1.025070351);(102.0549496,1.389040171);(114.0549496,2.00080634);(115.0937474,1.291833061);(116.0705988,7.36960545);(117.0478603,1.516765632);(130.0974803,0.7946747099);(131.0635095,3.086808016);(143.0635095,0.9190088766);(144.1202944,0.7241620579);(157.0791587,0.9596017627);(159.0948079,0.7192813743);(174.0873085,2.146086045);(176.1029577,0.7805820619);(186.1057057,2.814524281);(187.1261063,1.457117366);(188.1213549,3.276980802);(189.1053712,1.454299016);(232.1111831,2.119028085);(244.1839517,0.9058393063);(273.1628821,1.264096889);(274.1581307,1.081572094) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (70.067,55.06);(97.078,1.5);(113.071,83.38);(114.055,14.31);(115.087,18.22);(116.073,14.71);(141.068,2.7);(142.05,1.8);(159.078,100.0);(176.106,1.7) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (70.066,100.0);(86.061,2.33);(113.071,22.31);(114.055,3.44);(116.073,1.8) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (70.067,100.0);(86.06,2.73);(96.046,1.3);(113.071,69.55);(114.055,11.19);(115.087,5.43);(116.073,7.84);(159.078,14.15) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (70.067,55.13);(87.093,1.01);(97.078,1.66);(113.071,83.47);(114.055,14.41);(115.087,18.33);(116.073,14.9);(141.068,2.8);(142.05,1.94);(159.078,100.0);(176.106,1.84) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (159.078,51.6);(176.102,100.0) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (70.067,4.16);(113.071,10.21);(114.055,1.5);(115.087,5.43);(116.073,2.77);(130.097,1.41);(133.097,1.35);(159.078,100.0);(176.106,16.74) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (113.0711,81.9);(113.0776,13.33);(114.0574,30.95);(115.0859,33.33);(116.0702,26.67);(159.0755,100.0) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (86.0599,1.94);(113.0708,100.0);(114.0548,16.06);(115.0864,11.53);(116.0704,13.95);(141.0655,2.05);(142.0499,1.59);(159.0763,55.97) | |
| LC-MS/MS | LC-ESI-Q | Positive | high | View Spectrum | (70.066,0.415);(86.061,0.01);(97.077,0.01);(113.071,0.597);(114.055,0.095);(115.087,0.163);(116.071,0.098);(133.098,0.01);(141.066,0.026);(142.05,0.013);(159.077,1.0);(176.103,0.036) | |
| LC-MS/MS | LC-ESI-Q | Negative | high | View Spectrum | (61.987,0.057);(99.924,0.015);(131.082,1.0);(146.96,0.064);(155.947,0.017) | |
| LC-MS/MS | LC-ESI-QTOF | Positive | medium | View Spectrum | (68.049,0.015);(70.064,1.0);(86.058,0.012);(96.042,0.012);(113.071,0.493);(114.055,0.03);(115.086,0.049);(116.068,0.032);(159.078,0.185) | |
| LC-MS/MS | LC-ESI-QTOF | Positive | medium | View Spectrum | (68.051,0.003003);(70.067,1.0);(71.054,0.00700701);(74.024,0.0);(84.045,0.003003);(86.06,0.02602603);(87.093,0.002002);(88.076,0.002002);(96.046,0.01101101);(97.076,0.00700701);(98.061,0.003003);(99.045,0.001001);(113.071,0.69469469);(114.055,0.11011011);(115.087,0.05305305);(116.073,0.07707708);(141.066,0.00600601);(142.05,0.00700701);(149.023,0.002002);(159.078,0.14014014) | |
| LC-MS/MS | LC-ESI-QTOF | Positive | low | View Spectrum | (70.067,0.04004004);(113.071,0.1011011);(114.055,0.01301301);(115.087,0.05305305);(116.073,0.02602603);(130.097,0.01301301);(133.097,0.01201201);(141.068,0.00600601);(158.093,0.003003);(159.078,1.0);(176.106,0.16616617) | |
| LC-MS/MS | LC-ESI-QTOF | Positive | low | View Spectrum | (113.071,0.003003);(115.089,0.002002);(130.097,0.00500501);(133.096,0.00500501);(158.094,0.00500501);(159.078,0.51451451);(176.102,1.0) | |
| LC-MS/MS | LC-ESI-QTOF | Positive | medium | View Spectrum | (68.051,0.00600601);(70.066,1.0);(71.056,0.00800801);(86.061,0.02202202);(96.046,0.00800801);(113.071,0.22222222);(114.055,0.03303303);(115.088,0.00600601);(116.073,0.01601602);(159.078,0.00800801) | |
| LC-MS/MS | LC-ESI-QTOF | Positive | medium | View Spectrum | (70.067,0.55055055);(86.061,0.00800801);(87.093,0.00900901);(96.046,0.003003);(97.078,0.01501502);(113.071,0.83383383);(114.055,0.14314314);(115.087,0.18218218);(116.073,0.14714715);(130.099,0.00700701);(131.081,0.003003);(133.096,0.00800801);(141.068,0.02702703);(142.05,0.01801802);(149.024,0.003003);(159.078,1.0);(176.106,0.01701702) | |
| LC-MS/MS | LC-ESI-ITFT | Positive | high | View Spectrum | (86.0599,0.01901902);(96.0443,0.00700701);(97.076,0.00700701);(113.0708,1.0);(114.0548,0.16016016);(115.0864,0.11511512);(116.0704,0.13913914);(127.0615,0.002002);(133.0966,0.003003);(141.0655,0.02002002);(142.0499,0.01501502);(159.0763,0.55955956);(176.1036,0.002002) | |
| LC-MS/MS | LC-ESI-QTOF | Positive | low | View Spectrum | (113.0711,0.81881882);(113.0776,0.13313313);(114.0574,0.30930931);(115.0859,0.33333333);(116.0702,0.26626627);(159.0755,1.0) | |
| LC-MS/MS | LC-ESI-QTOF | Positive | low | View Spectrum | (113.071,0.819);(113.078,0.133);(114.057,0.31);(115.086,0.333);(116.07,0.267);(159.076,1.0) | |
| LC-MS/MS | LC-ESI-QTOF | Positive | low | View Spectrum | (70.067,0.042);(113.071,0.102);(114.055,0.015);(115.087,0.054);(116.073,0.028);(130.097,0.014);(133.097,0.014);(159.078,1.0);(176.106,0.167) | |
| LC-MS/MS | LC-ESI-QTOF | Positive | medium | View Spectrum | (70.067,0.551);(87.093,0.01);(97.078,0.017);(113.071,0.835);(114.055,0.144);(115.087,0.183);(116.073,0.149);(133.096,0.01);(141.068,0.028);(142.05,0.019);(159.078,1.0);(176.106,0.018) | |
| LC-MS/MS | LC-ESI-QTOF | Positive | medium | View Spectrum | (70.067,1.0);(86.06,0.027);(96.046,0.013);(113.071,0.695);(114.055,0.112);(115.087,0.054);(116.073,0.078);(159.078,0.141) | |
| LC-MS/MS | LC-ESI-QTOF | Positive | medium | View Spectrum | (70.066,1.0);(71.056,0.01);(86.061,0.023);(96.046,0.01);(113.071,0.223);(114.055,0.034);(116.073,0.018) | |
| LC-MS/MS | LC-ESI-Q | Positive | high | View Spectrum | (86.06,0.019);(113.071,1.0);(114.055,0.161);(115.086,0.115);(116.07,0.14);(141.066,0.021);(142.05,0.016);(159.076,0.56) | |
| LC-MS/MS | ESI- LC-Q-TOF/MS | Positive | low | View Spectrum | (70.0655,0.999);(113.0705,0.623);(114.0554,0.1);(115.0866,0.138);(116.0698,0.081);(159.0751,0.752);(176.1035,0.075) | |
| LC-MS/MS | ESI- LC-Q-TOF/MS | Negative | low | View Spectrum | (131.082,0.999);(174.0879,0.049) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (44.01363868,1.31082315);(56.05002419,0.5101168165);(58.06567426,0.5599479032);(61.04018778,2.801743352);(70.06567426,1.27189219);(73.04018778,0.4318963495);(74.02420337,1.132795655);(85.07657329,5.17720106);(87.09222335,5.384426683);(89.10787342,0.485763164);(98.06058888,0.2159060546);(99.04460446,0.2718551666);(99.05583784,0.2622652882);(101.0714879,1.730557572);(102.0555035,0.4392615906);(103.087138,0.3709806412);(112.0874723,0.2090274007);(113.0714879,2.861977367);(114.0555035,0.5443260738);(115.087138,4.719012444);(116.0711536,7.724267582);(128.0823869,1.001778207);(130.098037,16.20563818);(131.0820526,0.86510634);(132.1136871,0.9949300569);(133.0977027,13.07247375);(140.0823869,0.3806774584);(141.0664025,1.848980974);(158.0929516,8.502658027);(159.0769672,5.41361404);(176.1035163,13.29809946) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (41.03912516,1.009165226);(44.01363868,1.981789684);(56.05002419,0.8852847696);(58.06567426,1.294764409);(61.04018778,5.852247091);(68.05002419,0.5420672161);(70.06567426,12.76405739);(72.08132432,0.5579510727);(73.04018778,1.09267338);(74.02420337,0.8839061238);(83.06092322,0.3825642478);(85.07657329,7.929523087);(87.09222335,13.33555192);(89.10787342,0.6495540356);(98.06058888,1.451458088);(99.04460446,1.146618459);(101.0714879,1.249934794);(103.087138,0.3552156638);(111.0558378,0.4149120489);(112.0874723,1.051714916);(113.0714879,5.517258386);(115.087138,5.746611747);(116.0711536,8.824834047);(128.0823869,0.5066403359);(130.098037,11.96855631);(132.1136871,0.442295984);(133.0977027,6.313083324);(141.0664025,0.8547129355);(158.0929516,2.177198656);(159.0769672,1.262824028);(176.1035163,1.555030622) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (28.01872406,0.994770405);(41.03912516,3.713942573);(42.03437413,1.661658545);(43.0296231,3.609301401);(43.05477522,1.392725095);(44.01363868,6.049966281);(44.05002419,1.684457242);(45.07042529,0.5221788379);(55.0296231,0.4940687566);(56.05002419,5.282933791);(58.06567426,3.654286414);(61.04018778,6.793203165);(63.05583784,0.6947361468);(68.05002419,1.241471372);(70.06567426,36.33977166);(72.08132432,2.930368005);(73.04018778,1.631797331);(74.02420337,1.284505718);(76.03985343,0.4415831721);(85.07657329,6.114669569);(87.09222335,3.809077677);(88.03985343,0.5396150963);(98.06058888,0.550260662);(99.04460446,0.7929555403);(100.0398534,0.4752638025);(101.0714879,0.6367046525);(102.0555035,0.4244938183);(112.0874723,0.4766987527);(113.0714879,0.6519416551);(115.087138,1.257592033);(116.0711536,3.853000835) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (16.01872406,0.1590016014);(17.00273965,0.3810163456);(26.003074,0.7314727715);(28.01872406,0.1774053753);(41.01397303,1.29800201);(41.99798862,16.09694796);(44.01363868,0.4129925028);(46.02928875,0.3231212879);(56.01363868,0.2146955143);(56.05002419,0.126103705);(58.06567426,0.3592867716);(59.02453772,3.653921348);(72.0085533,0.2899140197);(74.02420337,0.5796522779);(83.06092322,0.2382152468);(85.07657329,0.7285621487);(87.09222335,3.463488012);(100.0398534,0.2792087633);(101.0714879,0.2118336805);(102.0555035,0.6993265283);(111.0558378,0.1419149617);(112.0874723,0.4814832095);(113.0714879,6.17674421);(114.0555035,7.313560104);(128.0823869,0.4505982675);(129.0664025,0.4207136349);(130.098037,1.977349691);(131.0820526,26.00471724);(156.0773016,7.338710257);(157.0613171,1.751449421);(174.0878662,17.51859113) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (16.01872406,1.085063578);(26.003074,0.326950095);(28.01872406,0.5484060854);(30.03437413,0.3250043113);(41.01397303,1.704562102);(41.99798862,14.26909251);(44.01363868,0.4754599375);(46.02928875,0.812925901);(56.01363868,0.5188680689);(56.05002419,0.7671082066);(58.06567426,0.6893657926);(59.02453772,7.08877137);(72.0085533,1.657796675);(74.02420337,1.56130075);(83.06092322,1.067617399);(84.04493881,0.3951654851);(85.07657329,3.356975867);(87.09222335,6.459904071);(100.0398534,0.4315144844);(102.0555035,1.55518503);(111.0558378,0.3799788881);(112.0874723,0.3454841899);(113.0714879,11.03657404);(114.0555035,6.254162683);(128.0823869,0.7027369051);(129.0664025,0.4538498988);(130.098037,1.743371135);(131.0820526,22.13825468);(156.0773016,3.891786791);(157.0613171,2.649603122);(174.0878662,5.307159953) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (16.01872406,0.4589092272);(26.003074,1.124461173);(28.01872406,0.955825459);(41.01397303,11.89189164);(41.99798862,48.83718463);(42.03437413,0.3178750874);(43.0296231,0.7077399721);(44.01363868,2.590586069);(44.99765427,1.180574645);(46.02928875,1.829667555);(53.99798862,0.4190608021);(56.01363868,0.9226402961);(56.05002419,0.7618047365);(58.06567426,0.5583664268);(59.02453772,6.832915727);(61.04018778,0.417247162);(72.0085533,3.403535977);(74.02420337,1.558062474);(83.06092322,0.7197763715);(85.07657329,2.808887778);(86.02420337,0.6831208532);(87.09222335,1.849065227);(88.03985343,0.345781922);(90.0555035,0.3357677204);(100.0398534,0.4435139172);(102.0555035,0.6767356872);(112.0874723,0.3936290002);(113.0714879,2.528112094);(114.0555035,2.372711028);(129.0664025,0.3111538901);(131.0820526,1.763395443) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (70.06513,46.19);(72.08078,17.9);(116.0706,90.47);(116.0706,90.47);(141.06585,20.86);(141.06585,20.86);(141.06585,20.86);(158.0924,29.0);(158.0924,29.0);(159.07642,56.47);(159.07642,56.47);(176.10297,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (44.01309,4.94);(61.03964,4.11);(70.06513,100.0);(72.08078,24.96);(87.09167,9.73);(98.06004,4.21);(113.07094,13.12);(113.07094,13.12);(115.08659,5.13);(115.08659,5.13);(115.08659,5.13);(116.0706,30.89);(116.0706,30.89);(130.09749,7.24);(159.07642,3.87);(159.07642,3.87) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (41.03858,3.86);(44.01309,14.63);(44.04948,19.25);(56.04948,4.9);(58.06513,4.47);(61.03964,10.27);(70.06513,100.0);(72.08078,11.69);(85.07602,3.97) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (59.02509,14.7);(113.07204,21.2);(113.07204,21.2);(113.07204,21.2);(131.0826,100.0);(174.08841,61.48) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (41.99854,14.86);(59.02509,8.21);(85.07712,12.69);(113.07204,30.94);(113.07204,30.94);(113.07204,30.94);(114.05605,23.62);(114.05605,23.62);(131.0826,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.01452,9.21);(41.99854,100.0) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Watermelon | Vegetables, Gourds | 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