PhytoHub: Showing entry for 5-n-nonadecylresorcinol glucuronide

5-n-nonadecylresorcinol glucuronide

Identification

PhytoHub ID

PHUB002133

Name

5-n-nonadecylresorcinol glucuronide

Systematic Name

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-hydroxy-5-nonadecylphenoxy)oxane-2-carboxylic acid

Synonyms

5-Nonadecyl-1,3-benzenediol glucuronide
Alkylresorcinol 19:0-glucuronide
AR 19:0-GlcA
Nonadecanoylresorcinol glucuronide
Nonadecyl-benzenediol glucuronide

CAS Number

Not Available

Average Mass

552.749

Monoisotopic Mass

552.366218634

Chemical Formula

C₃₁H₅₂O₈

IUPAC Name

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-hydroxy-5-nonadecylphenoxy)oxane-2-carboxylic acid

InChI Key

HNUCRFXAZFPYOT-SQQOACJHSA-N

InChI Identifier

InChI=1S/C31H52O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-20-24(32)22-25(21-23)38-31-28(35)26(33)27(34)29(39-31)30(36)37/h20-22,26-29,31-35H,2-19H2,1H3,(H,36,37)/t26-,27-,28+,29-,31+/m0/s1

SMILES

[H][C@@]1(OC2=CC(CCCCCCCCCCCCCCCCCCC)=CC(O)=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 2.00e-03 g/l
LogS (ALOGPS): -5.44
LogP (ALOGPS): 7.44
Hydrogen Acceptors: 8
Hydrogen Donors: 5
Rotatable Bond Count: 21
Polar Surface Area: 136.68
Refractivity: 149.89080000000007
Polarizability: 66.064306226228
Formal Charge: 0
Physiological Charge: -1
pKa (strongest basic): -3.68682677058306
pKa (strongest acidic): 3.176806263082833
Number of Rings: 2
Rule of Five: No
Bioavailability: No
Ghose Filter: No
Veber's Rule: No
MDDR-like Rule: No

External Links

Exposome Explorer: 1652
HMDB: HMDB0240375

Taxonomy as Metabolite

Family: Miscellaneous phytochemical metabolites
Class: Alkylresorcinol metabolites
Sub-class: Not Available

Taxonomy of its Food Phytochemical Precursor(s)

Food Phytochemical	Family	Class	Sub-class
5-Nonadecylresorcinol	Polyphenols	Alkylresorcinols	Not Available	Show Food Phytochemical

Classyfire Taxonomy

Kingdom Name: Organic compounds
Class: Organooxygen compounds
Super-class: Organic oxygen compounds
Sub-class: Carbohydrates and carbohydrate conjugates
Direct Parent Name: Phenolic glycosides
Alternative Parent Names: ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Acetals", "Beta hydroxy acids and derivatives", "Carbonyl compounds", "Carboxylic acids", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Monosaccharides", "O-glucuronides", "O-glycosyl compounds", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Phenol ethers", "Phenoxy compounds", "Polyols", "Pyrans", "Secondary alcohols"]
External Descriptor Annotations: Not Available
Substituent Names: ["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "1-o-glucuronide", "Acetal", "Alcohol", "Aromatic heteromonocyclic compound", "Benzenoid", "Beta-hydroxy acid", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Glucuronic acid or derivatives", "Hydrocarbon derivative", "Hydroxy acid", "Monocarboxylic acid or derivatives", "Monocyclic benzene moiety", "Monosaccharide", "O-glucuronide", "O-glycosyl compound", "Organic oxide", "Organoheterocyclic compound", "Oxacycle", "Oxane", "Phenol", "Phenol ether", "Phenolic glycoside", "Phenoxy compound", "Polyol", "Pyran", "Secondary alcohol"]

Spectra from Phytohub

Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.6105263694);(43.05422362,0.5845398434);(44.99710422,0.7334758718);(57.06987282,0.5781174054);(58.00492882,0.6993609565);(59.01275342,1.019704424);(60.02057802,0.9640547509);(71.08552202,0.5718345624);(73.04679982,0.9447200209);(85.10117122,0.5656868122);(87.00766752,0.9925028443);(88.01549212,0.9112130342);(89.02331672,1.636462551);(90.03114132,0.9395779559);(103.0025816,0.6769528612);(117.0182308,0.6361249812);(133.0131449,0.6137379838);(147.0287941,0.8662501435);(177.0393574,1.428057175);(371.115657,1.558197686);(448.3730858,1.056271017);(489.3758245,0.7097766869);(505.3707386,0.7473039038);(506.3785632,0.5822429326);(519.3863878,0.7603819504);(535.3813019,0.8214167102);(579.4075144,0.6758313315);(606.3946039,1.166109356);(607.4024285,1.22778498);(609.3816934,1.796218865);(610.3846684,0.7752194022)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.6105263694);(43.05422362,0.5845398434);(44.99710422,0.7334758718);(57.06987282,0.5781174054);(58.00492882,0.6993609565);(59.01275342,1.019704424);(60.02057802,0.9640547509);(71.08552202,0.5718345624);(73.04679982,0.9447200209);(85.10117122,0.5656868122);(87.00766752,0.9925028443);(88.01549212,0.9112130342);(89.02331672,1.636462551);(90.03114132,0.9395779559);(103.0025816,0.6769528612);(117.0182308,0.6361249812);(133.0131449,0.6137379838);(147.0287941,0.8662501435);(177.0393574,1.428057175);(371.115657,1.558197686);(448.3730858,1.056271017);(489.3758245,0.7097766869);(505.3707386,0.7473039038);(506.3785632,0.5822429326);(519.3863878,0.7603819504);(535.3813019,0.8214167102);(579.4075144,0.6758313315);(606.3946039,1.166109356);(607.4024285,1.22778498);(609.3816934,1.796218865);(610.3846684,0.7752194022)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,1.702257245);(43.05422362,0.5756132047);(57.06987282,0.5692888451);(58.00492882,0.7123311161);(59.01275342,2.436658749);(60.02057802,0.7157438562);(71.08552202,0.5631019489);(72.99201832,0.5665113776);(73.04679982,1.460009918);(85.10117122,0.5570480824);(89.04171392,1.229495829);(91.05736312,0.5746335587);(99.11682042,0.5511230006);(117.036628,0.5570728097);(131.0522772,0.8119680206);(159.0471913,0.6531366674);(160.0550159,0.8409247049);(161.0628405,0.6018588819);(162.0706651,0.8579114185);(249.0788812,1.068344582);(371.115657,1.15447921);(376.333562,0.9288066545);(417.3363007,0.7865598156);(418.3441253,0.6253233638);(447.346864,0.9888877387);(550.4047757,0.6143090315);(579.4075144,0.671727427);(606.3946039,0.9023496485);(607.4024285,0.9785775081);(609.3816934,1.768788404);(610.3846684,0.7633808532)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.877629208);(44.99710422,0.6732376964);(73.04679982,1.360886074);(87.00766752,0.6212662732);(88.01549212,0.7271919911);(89.04171392,0.7640404067);(103.0025816,1.15190496);(131.0522772,0.6819749611);(161.0628405,1.193994889);(162.0706651,0.765692553);(205.0526687,0.5728524473);(206.0604933,0.5834944318);(219.0683179,0.7112379602);(249.0788812,0.9958119091);(371.115657,1.076098635);(376.333562,0.8657475721);(404.3284761,0.5479844094);(416.3284761,0.5611888827);(417.3363007,1.359168641);(418.3441253,0.8178975996);(433.3312148,0.9056439335);(491.3366922,0.5397109506);(519.3863878,0.6893912323);(520.3942124,0.752262245);(535.3813019,0.5845953598);(536.3891265,0.9408031956);(579.4075144,0.6203273295);(606.3946039,0.6628501296);(607.4024285,0.7174870615);(609.3816934,1.648700792);(610.3846684,0.7115529557)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.5842223869);(43.05422362,0.5593554671);(44.99710422,0.7018747199);(57.06987282,0.5532097341);(59.01275342,1.044795552);(71.08552202,0.5471975818);(73.04679982,1.418773098);(87.00766752,0.5982982681);(89.04171392,0.9369808426);(103.0025816,0.6477869527);(117.0182308,0.6811225874);(117.036628,0.6913324927);(130.0444526,0.5624864517);(131.0522772,2.559050694);(132.0601018,0.6101667952);(133.0131449,0.5919897374);(162.0706651,0.7982622617);(249.0788812,1.071832807);(371.115657,1.121871862);(376.333562,0.8207007587);(387.3257374,0.8134566433);(490.3836491,0.6435868365);(505.3707386,0.5554353496);(506.3785632,0.6691273388);(519.3863878,0.7276215742);(535.3813019,0.663143415);(579.4075144,0.6467137431);(606.3946039,0.7720061126);(607.4024285,0.8395302499);(609.3816934,1.718830382);(610.3846684,0.7418197677)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.6613298778);(43.05422362,0.5921267967);(57.06987282,0.5856209995);(59.01275342,1.086822176);(60.02057802,0.6881641062);(71.08552202,0.5792566093);(73.04679982,1.904906356);(85.10117122,0.5730290652);(89.02331672,1.388409192);(89.04171392,1.624773567);(90.03114132,0.7671617069);(99.11682042,0.5669340006);(113.1324696,0.5609672325);(117.036628,0.6359503561);(127.1481188,0.5551247523);(141.163768,0.5494027167);(175.0421054,0.7028560403);(205.0526687,0.6590397515);(219.0683179,0.7693029928);(249.0788812,1.098993994);(371.115657,1.187599712);(376.333562,0.9554529059);(433.3312148,0.7597270907);(434.3390394,0.6483766588);(463.3417781,0.7049840424);(464.3496027,0.579576684);(507.3679906,1.532843041);(606.3946039,1.130579039);(607.4024285,1.084917509);(609.3816934,1.492293835);(610.3846684,0.6440502086)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.6346758865);(43.05422362,0.5682619404);(57.06987282,0.5620183504);(59.01275342,1.043019303);(60.02057802,0.6604285983);(71.08552202,0.5559104682);(73.04679982,1.828426397);(85.10117122,0.5499339167);(89.02331672,1.332451269);(89.04171392,1.559756265);(90.03114132,0.7362423093);(99.11682042,0.5440845053);(113.1324696,0.5383582196);(117.036628,0.6096264133);(127.1481188,0.5327512126);(175.0421054,0.6745283941);(205.0526687,0.6324780606);(219.0683179,0.7382972936);(249.0788812,1.242576813);(443.1551808,1.353733827);(448.3730858,1.026856636);(505.3707386,0.6476470937);(506.3785632,0.552721792);(535.3813019,0.6005855281);(579.4075144,1.314163952);(580.4104895,0.5665811322);(678.4341277,0.964374141);(679.4419523,0.9254235415);(681.4212172,2.724131812);(682.4238909,1.40837685);(683.4238486,0.5785365032)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,1.640521868);(43.05422362,0.5544999346);(57.06987282,0.5484075501);(58.00492882,0.6862030858);(59.01275342,2.347707724);(60.02057802,0.6894906479);(71.08552202,0.5424475868);(72.99201832,0.545731959);(73.04679982,1.406457318);(85.10117122,0.5366157738);(89.04171392,1.184398397);(91.05736312,0.5535562216);(99.11682042,0.5309080217);(131.0522772,0.7818984394);(132.0601018,1.004917191);(159.0471913,0.6291798667);(160.0550159,0.8100799115);(161.0628405,0.5790837287);(162.0706651,0.8264435589);(249.0788812,1.212484441);(443.1551808,1.320949486);(448.3730858,1.001988515);(489.3758245,0.6733007697);(490.3836491,0.5352793423);(519.3863878,0.8459482009);(651.4470382,0.5752932748);(678.4341277,0.7726029775);(679.4419523,0.8378686697);(681.4212172,2.930530553);(682.4238909,1.515085053);(683.4238486,0.6223703608)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.848645613);(43.05422362,0.5188143913);(44.99710422,0.6510041056);(57.06987282,0.5131140899);(73.04679982,1.315942982);(87.00766752,0.6004898282);(88.01549212,0.7031765665);(89.04171392,0.7388080678);(90.04953852,0.5491413971);(103.0025816,1.113863442);(131.0522772,0.65930252);(161.0628405,1.154563357);(162.0706651,0.7404056521);(205.0526687,0.5539340668);(206.0604933,0.5642246011);(219.0683179,0.6877494155);(249.0788812,1.134453474);(443.1551808,1.235938115);(448.3730858,0.9375042791);(489.3758245,1.167872017);(490.3836491,0.7027798688);(505.3707386,0.7778927754);(591.4259116,0.5929555323);(592.4337362,0.6470308407);(608.4286503,0.8090975398);(651.4470382,0.5332878414);(678.4341277,0.569693705);(679.4419523,0.6166508671);(681.4212172,2.74193256);(682.4238909,1.417579842);(683.4238486,0.5823169305)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.563908112);(43.05422362,0.5399058518);(44.99710422,0.6774694998);(57.06987282,0.5339738149);(59.01275342,1.008466468);(71.08552202,0.5281707141);(73.04679982,1.369440263);(87.00766752,0.5774945541);(89.04171392,0.9044006354);(103.0025816,0.6252624441);(117.0182308,0.6574389496);(117.036628,0.6677729609);(130.0444526,0.5429279674);(131.0522772,2.470590196);(132.0601018,0.5884765962);(133.0131449,0.5714053803);(162.0706651,0.7705055044);(249.0788812,1.177846003);(443.1551808,1.286182943);(448.3730858,0.8933768572);(459.3652612,0.6981276423);(562.4231729,0.5559043393);(578.418087,0.5745486681);(591.4259116,0.6247075898);(607.4208257,0.5692788864);(651.4470382,0.5549676938);(678.4341277,0.6623105292);(679.4419523,0.720238723);(681.4212172,2.853400868);(682.4238909,1.475208985);(683.4238486,0.6059899718)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.9839822065);(43.05422362,0.5795587505);(57.06987282,0.5731910406);(59.01275342,1.212273379);(71.08552202,0.5669617362);(73.04679982,1.725889297);(85.10117122,0.5608663734);(89.04171392,2.425207007);(99.11682042,0.5549006781);(113.1324696,0.5490605562);(127.1481188,0.5433420842);(130.0444526,0.7374557894);(131.0522772,0.7385390663);(132.0601018,0.9977224713);(141.163768,0.5377415003);(155.1794172,0.5322551963);(162.0706651,0.822976138);(277.0921925,0.5737233888);(291.1078417,0.5525007895);(321.118405,0.9558476435);(376.333562,0.935173168);(443.1551808,1.03879323);(447.346864,0.5914515609);(579.4075144,1.651660406);(580.4104895,0.7120874238);(607.4024285,0.5329152489);(678.4341277,0.70789554);(679.4419523,0.7019558484);(681.4212172,2.778286415);(682.4238909,1.436374794);(683.4238486,0.5900375673)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.9532706433);(43.05422362,0.5863861345);(57.06987282,0.579943411);(71.08552202,0.5736407234);(72.99201832,0.5771139615);(73.04679982,1.487334837);(85.10117122,0.5674735553);(89.04171392,0.9680914394);(99.11682042,0.5614375822);(113.1324696,0.5555286619);(131.0522772,1.033291);(132.0601018,0.9346288835);(160.0550159,0.7394536128);(175.0421054,0.8099519931);(176.04993,0.6080344809);(203.091801,0.7687668571);(204.0996256,1.02580316);(233.1023643,1.161376379);(234.1101889,0.7447714796);(321.118405,0.9671078287);(376.333562,0.9461898014);(417.3363007,0.9397434146);(443.1551808,1.05103054);(519.3863878,0.6855703269);(520.3942124,0.5789756192);(607.4024285,0.7712496846);(622.4442995,0.556513226);(651.4470382,0.6083751838);(681.4212172,3.099049028);(682.4238909,1.602209148);(683.4238486,0.6581594105)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.6094777883);(43.05422362,0.613364267);(57.06987282,0.6066251302);(71.08552202,0.600032472);(72.99201832,0.603665505);(73.04679982,1.555763325);(85.10117122,0.5935815682);(89.04171392,1.310131182);(91.05736312,0.6123203718);(99.11682042,0.5872678954);(113.1324696,0.5810871207);(127.1481188,0.5750350917);(131.0522772,0.7627027079);(132.0601018,0.659583363);(205.0526687,0.5804608856);(233.1023643,1.018680409);(234.1101889,1.271173465);(321.118405,1.044403294);(376.333562,0.8999438619);(387.3257374,0.8920002881);(443.1551808,1.099385778);(489.3758245,0.5963881655);(490.3836491,0.7057286313);(519.3863878,0.9357519556);(607.4024285,0.6733421997);(622.4442995,0.5821169821);(651.4470382,0.6363649764);(679.4419523,0.5999654224);(681.4212172,3.24162838);(682.4238909,1.67592271);(683.4238486,0.6884396486)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.8625880697);(43.05422362,0.5515311388);(57.06987282,0.545471373);(71.08552202,0.5395433194);(73.04679982,1.774794855);(89.04171392,3.827152342);(117.036628,0.5912049365);(131.0522772,0.6994145432);(132.0601018,0.7301971733);(159.0471913,0.6407002927);(160.0550159,0.8028543208);(161.0628405,0.7035340795);(162.0706651,0.6344264041);(277.0921925,0.5770042792);(278.1000171,0.5809494486);(291.1078417,0.6370928281);(321.118405,0.9096226032);(376.333562,0.8899479507);(417.3363007,0.8299504061);(433.3312148,0.8299224759);(443.1551808,0.9885569196);(535.3813019,0.6947998956);(536.3891265,0.8261005769);(563.376216,0.6133680753);(579.4075144,1.275472259);(580.4104895,0.5498998171);(607.4024285,0.6784462583);(678.4341277,0.5636739623);(681.4212172,2.643927763);(682.4238909,1.366911336);(683.4238486,0.5615031973)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.05422362,0.5798383715);(44.99710422,0.7275765029);(57.06987282,0.5734675894);(71.08552202,0.5672352795);(73.04679982,1.470726812);(85.10117122,0.5611369759);(87.00766752,0.6939782728);(89.04171392,0.8257081417);(99.11682042,0.5551684023);(103.0025816,0.7697004175);(131.0522772,0.8011007378);(189.0761518,0.769457318);(203.091801,1.931316125);(204.0996256,0.6799868394);(205.0526687,0.5865162071);(233.1023643,0.5643085792);(234.1101889,0.7364551385);(321.118405,0.987317224);(376.333562,0.850753804);(443.1551808,1.039294419);(489.3758245,0.9603586145);(490.3836491,0.7236537889);(505.3707386,0.5779396729);(591.4259116,0.5824244249);(592.4337362,0.5681116038);(607.4024285,0.7653531691);(608.4286503,0.7265861255);(651.4470382,0.5960142177);(681.4212172,3.06444412);(682.4238909,1.584318401);(683.4238486,0.6508102057)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.6554174375);(43.05422362,0.5868330477);(57.06987282,0.5803854139);(59.01275342,0.8687606606);(71.08552202,0.5740779228);(73.04679982,1.887943467);(85.10117122,0.5679060544);(89.04171392,1.610354543);(117.036628,0.6301063197);(131.0522772,1.863265984);(132.0601018,0.840470396);(159.0471913,0.7936618348);(160.0550159,0.6824542641);(161.0628405,0.6345666023);(162.0706651,0.6750341986);(175.0421054,0.6965723466);(205.0526687,0.6583682308);(321.118405,0.999227378);(376.333562,0.8610165732);(443.1551808,1.051831582);(506.3785632,0.5909824392);(535.3813019,0.7918792336);(536.3891265,0.6095043409);(579.4075144,1.35711154);(580.4104895,0.5850973098);(607.4024285,0.5916055728);(678.4341277,0.6752470713);(679.4419523,0.6429555292);(681.4212172,2.813157912);(682.4238909,1.454403367);(683.4238486,0.5974433888)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.05422362,0.560214001);(57.06987282,0.5540588351);(59.01275342,1.51558722);(71.08552202,0.548037455);(73.04679982,1.731828164);(85.10117122,0.5421455457);(89.04171392,1.01297335);(99.11682042,0.5363789758);(113.1324696,0.5307337879);(127.1481188,0.5252061894);(130.0444526,0.7128406878);(131.0522772,1.33919114);(132.0601018,0.9644200817);(141.163768,0.5197925441);(145.0315421,0.6589450929);(155.1794172,0.5144893641);(161.0628405,0.7679800383);(162.0706651,0.7955065031);(169.1950664,0.5092933026);(277.0921925,0.5545734143);(291.1078417,0.5340591917);(321.118405,1.088527077);(448.3730858,1.012313906);(515.1947046,1.185789787);(651.4470382,1.419393179);(652.4497117,0.7331882511);(750.4736515,0.6109199775);(751.4814761,0.6057945048);(753.460741,3.6749272);(754.4631988,2.213836679);(755.4628957,1.074271138)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.8312044017);(43.05422362,0.5314647006);(57.06987282,0.5256254082);(71.08552202,0.5199130358);(73.04679982,1.753776881);(85.10117122,0.51432349);(89.04171392,3.507819875);(117.036628,0.6439231604);(131.0522772,0.6736734042);(132.0601018,0.7036303026);(159.0471913,0.6170606983);(160.0550159,0.7736439544);(161.0628405,0.6774627938);(162.0706651,0.6113439753);(277.0921925,0.556011048);(278.1000171,0.5598126797);(291.1078417,0.6139133864);(321.118405,1.032665581);(448.3730858,0.9603635508);(489.3758245,0.7106620652);(505.3707386,0.7103769595);(515.1947046,1.124936922);(607.4208257,0.5954586381);(608.4286503,0.7079850826);(635.4157398,0.5255418649);(651.4470382,1.092699815);(652.4497117,0.5644346315);(679.4419523,0.5810718135);(753.460741,3.486335723);(754.4631988,2.100226067);(755.4628957,1.019141235)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.6310265234);(43.05422362,0.5649944551);(57.06987282,0.5587867656);(59.01275342,0.8364303236);(71.08552202,0.5527140034);(73.04679982,1.817953205);(85.10117122,0.5467718169);(89.04171392,1.316831067);(99.11682042,0.5409560394);(113.1324696,0.5352626796);(117.036628,0.606026582);(127.1481188,0.5296879126);(131.0522772,1.794496817);(132.0601018,0.809192862);(141.163768,0.5242280713);(159.0471913,0.7641262495);(160.0550159,0.6570571929);(162.0706651,0.6499132601);(175.0421054,0.6706498806);(205.0526687,0.6338675049);(321.118405,1.095280275);(448.3730858,0.9348907203);(515.1947046,1.195908445);(607.4208257,0.6780723642);(651.4470382,1.161637519);(652.4497117,0.600044437);(750.4736515,0.5804315238);(751.4814761,0.5526747194);(753.460741,3.706286325);(754.4631988,2.232727932);(755.4628957,1.083438178)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.916211605);(43.05422362,0.5633141234);(57.06987282,0.557124896);(71.08552202,0.5510701946);(72.99201832,0.5544067743);(73.04679982,1.428814003);(85.10117122,0.5451456806);(89.04171392,0.9300008109);(99.11682042,0.5393471996);(113.1324696,0.5336707722);(127.1481188,0.528112585);(131.0522772,0.9919515497);(132.0601018,0.8978548763);(141.163768,0.5226689815);(160.0550159,0.7103589925);(175.0421054,0.7780835361);(176.04993,0.5841106917);(203.091801,0.7385188748);(204.0996256,0.9854418);(233.1023643,1.115680741);(234.1101889,0.7154676219);(321.118405,1.094550788);(448.3730858,1.017915867);(489.3758245,0.8022003428);(515.1947046,1.192351732);(591.4259116,0.5858143785);(679.4419523,0.6585244699);(723.486562,0.5217355583);(753.460741,3.942299443);(754.4631988,2.374906122);(755.4628957,1.152430587)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.5873482856);(43.05422362,0.5910936503);(57.06987282,0.5845992045);(71.08552202,0.5782459189);(72.99201832,0.5817470403);(73.04679982,1.499275182);(85.10117122,0.5720292407);(89.04171392,1.262561685);(91.05736312,0.5900876579);(99.11682042,0.5659448108);(113.1324696,0.5599884536);(127.1481188,0.5541561674);(131.0522772,0.989540827);(132.0601018,0.6356345792);(141.163768,0.5484441156);(155.1794172,0.5428486182);(169.1950664,0.5373661437);(205.0526687,0.5593849564);(233.1023643,0.9816931863);(234.1101889,1.225018483);(321.118405,1.145875345);(448.3730858,0.9780767998);(459.3652612,0.764316251);(515.1947046,1.251151904);(562.4231729,0.6086089345);(591.4259116,0.8021205325);(679.4419523,0.5767447189);(723.486562,0.5474646611);(753.460741,4.136711777);(754.4631988,2.492023315);(755.4628957,1.209262069)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.05422362,0.5543527237);(44.99710422,0.6955973179);(57.06987282,0.5482619567);(71.08552202,0.5423035756);(73.04679982,1.406083926);(85.10117122,0.5364733108);(87.00766752,0.6634758315);(89.04171392,0.7894157748);(90.04953852,0.5867571029);(99.11682042,0.5307670741);(103.0025816,0.7358697592);(113.1324696,0.5251809494);(127.1481188,0.5197111838);(131.0522772,0.7658899406);(141.163768,0.5143541791);(155.1794172,0.509106484);(203.091801,1.846960563);(204.0996256,1.377332944);(205.0526687,0.5607370482);(233.1023643,0.5389810697);(234.1101889,0.7040857107);(321.118405,1.074650553);(448.3730858,0.9172819529);(515.1947046,1.17338338);(561.4153483,0.8216267705);(562.4231729,0.6191171551);(679.4419523,0.6503559068);(680.4681741,0.6200190851);(753.460741,3.879583953);(754.4631988,2.337125278);(755.4628957,1.134097315)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.05422362,0.5962464048);(57.06987282,0.5896953448);(71.08552202,0.5832866755);(73.04679982,1.775455628);(85.10117122,0.5770158045);(89.04171392,3.365743714);(99.11682042,0.5708783347);(113.1324696,0.5648700539);(127.1481188,0.5589869258);(131.0522772,0.6421029932);(141.163768,0.5532250803);(155.1794172,0.5475808051);(169.1950664,0.5420505381);(183.2107156,0.5318328451);(203.091801,0.6858473515);(204.0996256,0.727370687);(231.0867151,0.7455346741);(232.0945397,0.9381969668);(233.1023643,0.6195056745);(234.1101889,0.7392371167);(248.0894538,0.6222613222);(376.333562,0.9621002854);(393.1579288,0.8797623948);(417.3363007,0.5317858572);(515.1947046,0.9495688346);(651.4470382,1.510687128);(652.4497117,0.7803461855);(679.4419523,0.8880680326);(753.460741,3.911294839);(754.4631988,2.356228438);(755.4628957,1.143367183)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.05422362,0.6167379384);(57.06987282,0.6099617344);(71.08552202,0.6033328149);(73.04679982,1.836310998);(85.10117122,0.5968464293);(89.04171392,2.181386165);(99.11682042,0.5904980296);(113.1324696,0.5842832589);(127.1481188,0.5781979421);(130.0444526,0.6376124926);(131.0522772,0.7762372223);(132.0601018,0.6844399981);(141.163768,0.5722380759);(155.1794172,0.5663998208);(169.1950664,0.560679492);(183.2107156,0.5501106418);(197.2263648,0.5439132351);(232.0945397,0.6401564191);(233.1023643,0.9933376298);(234.1101889,1.136458788);(277.0921925,0.6154080312);(376.333562,0.9048937995);(393.1579288,0.9395044482);(515.1947046,0.9822031976);(519.3863878,0.5589184005);(651.4470382,1.562605757);(652.4497117,0.8071647792);(679.4419523,0.8221495925);(753.460741,4.045716496);(754.4631988,2.437206258);(755.4628957,1.182661922)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.05422362,0.7006645757);(57.06987282,0.6929662556);(71.08552202,0.6854352626);(73.04679982,1.777195557);(85.10117122,0.6780661998);(89.04171392,1.156758896);(99.11682042,0.6708539002);(113.1324696,0.6637934141);(127.1481188,0.656879998);(141.163768,0.6501091042);(155.1794172,0.6434763704);(169.1950664,0.6369776106);(183.2107156,0.6249705352);(197.2263648,0.6179297759);(203.091801,0.6574817588);(204.0996256,0.8551857942);(211.242014,0.6109778515);(225.2576632,0.6041140935);(305.1418881,0.8641639217);(306.1497127,1.051307699);(376.333562,1.028033125);(393.1579288,1.067353643);(489.3758245,0.6652996257);(515.1947046,1.115862904);(591.4259116,0.6065481778);(679.4419523,1.164300001);(680.4446414,0.6148893208);(723.486562,0.6489480884);(753.460741,4.903533307);(754.4631988,2.953969236);(755.4628957,1.433422765)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.05422362,0.596386887);(57.06987282,0.5898342835);(71.08552202,0.5834241043);(73.04679982,1.918556222);(85.10117122,0.5771517558);(89.04171392,3.01387943);(99.11682042,0.5710128399);(113.1324696,0.5650031435);(117.036628,0.6406552713);(127.1481188,0.5591186293);(131.0522772,0.6547376197);(141.163768,0.5533554262);(155.1794172,0.5477098211);(159.0471913,0.5405243787);(169.1950664,0.5421782511);(183.2107156,0.5319581507);(203.091801,1.063563161);(204.0996256,0.7397034951);(234.1101889,0.610549573);(277.0921925,0.5888311403);(376.333562,0.8750342124);(393.1579288,0.9085027826);(489.3758245,0.5514848931);(515.1947046,0.9497925634);(608.4286503,0.6677067405);(651.4470382,1.226180855);(652.4497117,0.6333843289);(679.4419523,0.9264508463);(753.460741,3.912216383);(754.4631988,2.356783591);(755.4628957,1.143636572)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.05422362,0.5745328322);(57.06987282,0.568220343);(71.08552202,0.5620450589);(73.04679982,1.775952151);(85.10117122,0.5560025549);(89.04171392,1.038864517);(99.11682042,0.550088594);(113.1324696,0.5442991175);(127.1481188,0.5386302359);(131.0522772,1.012468243);(145.0315421,0.6757874489);(203.091801,0.6608707712);(204.0996256,0.7008819467);(231.0867151,0.7183844538);(232.0945397,0.9040305421);(233.1023643,1.211655255);(234.1101889,0.5881765396);(247.0816292,0.7593049005);(248.0894538,0.5996003615);(393.1579288,0.9987310322);(448.3730858,1.038188219);(587.2342284,1.085658443);(723.486562,1.299497972);(724.4890195,0.7822545188);(751.4814761,0.7640017571);(767.4763902,0.5965932484);(768.4842148,0.5434754804);(825.5002648,4.514737714);(826.5025604,3.105384168);(827.5021557,1.713660028);(828.5028015,0.6590859495)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.05422362,0.5909756737);(57.06987282,0.5844825241);(71.08552202,0.5781305065);(73.04679982,1.826613065);(85.10117122,0.5719150691);(89.04171392,1.068596298);(99.11682042,0.5658318536);(113.1324696,0.5598766852);(127.1481188,0.5540455631);(130.0444526,0.6109782598);(131.0522772,1.16348746);(132.0601018,0.6558496953);(141.163768,0.5483346514);(145.0315421,0.6951281466);(232.0945397,0.6134159219);(233.1023643,0.9518441114);(234.1101889,1.088986839);(277.0921925,0.5897013191);(393.1579288,1.024941551);(448.3730858,0.9778815849);(587.2342284,1.116729443);(588.2360732,0.5499170403);(723.486562,1.336688952);(724.4890195,0.8046422506);(751.4814761,0.7033618799);(767.4763902,0.6136674479);(768.4842148,0.559029476);(825.5002648,4.643947243);(826.5025604,3.194258705);(827.5021557,1.762704118);(828.5028015,0.6779486587)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.05422362,0.5735467367);(57.06987282,0.5672450818);(71.08552202,0.5610803967);(73.04679982,1.892044028);(85.10117122,0.5550482637);(89.04171392,2.44758617);(99.11682042,0.5491444532);(113.1324696,0.5433649134);(117.036628,0.6960226828);(127.1481188,0.5377057616);(131.0522772,0.6293731063);(141.163768,0.532163275);(175.0421054,0.7984451196);(203.091801,0.6993735653);(204.0996256,0.7113746714);(234.1101889,0.5871670268);(277.0921925,0.5662803566);(393.1579288,0.9947141788);(448.3730858,0.9490420959);(587.2342284,1.083795081);(588.2360732,0.5336989964);(680.4681741,0.5731459282);(723.486562,1.052706384);(724.4890195,0.6336941989);(751.4814761,0.79546697);(767.4763902,0.5955692897);(768.4842148,0.54254269);(825.5002648,4.506988875);(826.5025604,3.100054263);(827.5021557,1.710718799);(828.5028015,0.6579547318)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.05422362,0.6656120397);(57.06987282,0.6582988478);(71.08552202,0.6511446119);(73.04679982,1.688286807);(85.10117122,0.6441442053);(89.04171392,1.098889076);(99.11682042,0.6372927194);(113.1324696,0.6305854522);(127.1481188,0.6240178974);(141.163768,0.6175857349);(155.1794172,0.6112848206);(169.1950664,0.6051111778);(183.2107156,0.5937047871);(197.2263648,0.5870162597);(203.091801,0.6245895536);(204.0996256,0.8124029394);(211.242014,0.5804121231);(305.1418881,0.8209319131);(306.1497127,0.9987133451);(393.1579288,1.154384972);(448.3730858,1.101381639);(587.2342284,1.257765075);(588.2360732,0.6193679693);(751.4814761,0.9874950961);(752.4839511,0.6058633274);(767.4763902,0.683313102);(768.4842148,0.5956994757);(825.5002648,5.489926612);(826.5025604,3.776150967);(827.5021557,2.083812701);(828.5028015,0.801449325)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.05422362,0.6957967729);(57.06987282,0.6881519362);(71.08552202,0.680673264);(73.04679982,2.071002176);(85.10117122,0.6733553972);(89.04171392,1.473339903);(99.11682042,0.6661932043);(113.1324696,0.6591817703);(127.1481188,0.6523163846);(141.163768,0.6455925309);(155.1794172,0.6390058775);(169.1950664,0.6325522672);(183.2107156,0.6206286098);(197.2263648,0.6136367655);(211.242014,0.606733139);(225.2576632,0.5999170663);(239.2733124,0.5931878559);(305.1418881,0.7229520429);(306.1497127,0.7342067981);(376.333562,1.020890959);(465.1974526,0.9402151643);(587.2342284,0.9892537482);(723.486562,1.573776892);(724.4890195,0.947361298);(751.4814761,1.231322021);(752.4839511,0.7554598089);(767.4763902,0.6758939886);(825.5002648,5.467642153);(826.5025604,3.760822988);(827.5021557,2.075354184);(828.5028015,0.7981961186)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(44.99710422,0.6441304976);(55.05422362,0.6870512357);(57.06987282,1.147741668);(58.00492882,0.6141711517);(59.01275342,3.495538051);(60.02057802,0.8466223502);(87.00766752,0.871605155);(88.01549212,0.8002173319);(89.02331672,0.6681922089);(90.03114132,0.8251270962);(103.0025816,0.5944926072);(117.0182308,0.558638009);(147.0287941,0.7607314124);(177.0393574,1.25410421);(413.1626046,1.322685981);(433.349612,2.052814945);(434.3524975,0.7410065472);(491.3550894,0.9588900052);(505.3707386,0.9489441661);(521.3656527,1.03530046);(531.4227721,0.6026282151);(547.4176862,0.6345017313);(561.4333354,0.6456212961);(577.4282495,0.6974571224);(609.3816934,1.273217437);(610.389518,0.8638198454);(611.3973426,0.7861091042);(621.454462,0.5738816971);(648.4415515,0.9902447076);(649.4493761,1.042619207);(651.428641,0.9583100702)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.6695957503);(43.05422362,0.5040046563);(55.05422362,0.6745614599);(57.06987282,1.126877087);(58.00492882,0.6237143214);(59.01275342,3.086290573);(60.02057802,0.6267025032);(73.01041552,0.6594378875);(75.02606472,2.565247931);(117.036628,3.36097292);(131.0886615,0.5127906302);(147.0471913,3.193577484);(201.0941389,0.5533524314);(203.1097881,0.4978422648);(291.1258288,0.9053634404);(376.333562,0.8132594507);(413.1626046,0.9770934055);(417.3363007,0.6887086785);(418.3441253,0.547530676);(447.346864,0.8658662116);(535.3629047,0.5139214678);(535.3813019,0.6781364533);(592.4517233,0.5200769937);(609.3816934,1.15067428);(610.3846684,0.4966126594);(610.389518,0.8481166261);(611.3973426,0.7718185739);(621.454462,0.5687126699);(648.4415515,0.764000907);(649.4493761,0.8285417654);(651.428641,0.9408891308)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.7752012317);(44.99710422,0.5946642235);(55.05422362,0.6342888454);(57.06987282,1.059600361);(75.02606472,2.283784282);(87.00766752,0.5479188606);(88.01549212,0.6423215204);(103.0025816,1.017466301);(117.036628,2.738518944);(147.0471913,2.906389535);(261.1152655,0.607977486);(291.1258288,0.8513115044);(376.333562,0.7647062998);(413.1626046,0.9187590529);(417.3363007,1.200540268);(418.3441253,0.7224408906);(433.3312148,0.7999463627);(505.3707386,0.7654136677);(521.3656527,0.8356179387);(535.3629047,0.7439024498);(561.4333354,0.5887449019);(562.44116,0.6424373927);(577.4282495,0.4992576171);(578.4360741,0.8034674041);(609.3816934,1.043240206);(610.389518,0.7974824349);(611.3973426,0.725739523);(621.454462,0.5298102094);(648.4415515,0.5661531804);(649.4493761,0.6128198649);(651.428641,0.8847162429)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(44.99710422,0.6167113361);(55.05422362,0.6578050366);(57.06987282,1.098884931);(59.01275342,1.802678959);(75.02606472,2.013011344);(87.00766752,0.5257025418);(103.0025816,0.5691864171);(115.0209788,0.6684661995);(117.0182308,0.5984772054);(117.036628,2.670616938);(147.0471913,2.36821259);(173.0992248,1.921580855);(291.1258288,0.9115010598);(376.333562,0.7211193779);(387.3257374,0.7147542419);(413.1626046,0.9528219466);(491.3550894,0.5578047943);(505.3707386,0.5895384944);(521.3656527,0.6431879726);(532.4305967,0.5467254886);(535.3629047,0.613366634);(548.4255108,0.5684323344);(561.4333354,0.6181386747);(577.4282495,0.563372628);(609.3816934,0.9366163462);(610.389518,0.827049011);(611.3973426,0.7526462382);(621.454462,0.5494528663);(648.4415515,0.6559312019);(649.4493761,0.7133030082);(651.428641,0.9175170031)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.5809231619);(43.05422362,0.5201340247);(55.05422362,0.6837608316);(57.06987282,1.128324292);(59.01275342,0.9546826723);(60.02057802,0.6044947944);(71.08552202,0.5088286381);(75.02606472,5.037944667);(85.10117122,0.5033582598);(89.02331672,1.219601722);(90.03114132,0.6738876005);(103.0209788,0.5187967112);(131.0886615,1.848678232);(217.089053,0.5974284224);(247.0996163,0.5602321512);(261.1152655,0.6539840468);(291.1258288,0.9343372609);(376.333562,0.8392857207);(413.1626046,1.008362758);(433.3312148,0.66735691);(434.3390394,0.5695448389);(463.3417781,0.619269706);(464.3496027,0.509109797);(507.3679906,1.346474816);(609.3816934,2.214971417);(610.3846684,0.9559463223);(610.389518,1.108029334);(611.3973426,0.6621253318);(648.4415515,0.9603216013);(649.4493761,0.9215367137);(651.428641,0.9046727622)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(55.05422362,0.5978391434);(57.06987282,0.9865385632);(59.01275342,0.8347168258);(60.02057802,0.5285337114);(75.02606472,2.937002461);(89.02331672,1.066346031);(90.03114132,0.5892065868);(131.0886615,1.616816969);(217.089053,0.5223553028);(261.1152655,0.5718041225);(291.1258288,0.9624493155);(433.349612,2.665486238);(434.3524975,0.9621630818);(527.249076,1.013002178);(621.454462,1.016933125);(666.4521148,0.5772585688);(667.405568,3.587890714);(668.4082244,1.813701347);(669.408102,0.7411182408);(722.4603402,0.5513908921);(723.4681648,2.311723555);(724.4708859,1.274874261);(724.4759894,1.489700349);(725.4710723,0.5331025394);(725.4787114,0.8217666298);(725.483814,1.095624558);(726.486537,0.604546116);(762.5280229,0.7210362189);(763.5358475,0.6919141165);(765.5151124,1.332928578);(766.5178753,0.7810481986)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.5897462956);(55.05422362,0.5941198432);(57.06987282,0.9924967228);(58.00492882,0.5493362382);(59.01275342,4.151615025);(60.02057802,0.5519680786);(73.01041552,0.5821001543);(75.02606472,1.260931068);(117.036628,2.464938945);(147.0471913,2.613682901);(173.0992248,2.698006957);(291.1258288,0.9394411029);(433.349612,1.81797146);(434.3524975,0.656234873);(527.249076,0.988785454);(531.4227721,0.5211159839);(561.4333354,0.6547678874);(665.4442902,0.5346025795);(667.405568,2.389721048);(668.4082244,1.208019037);(722.4603402,0.528281185);(723.4681648,1.596500886);(724.4708859,0.8804417305);(724.4759894,1.283426994);(725.4787114,0.707979612);(725.483814,1.167965688);(726.486537,0.6444626633);(762.5280229,0.5778387496);(763.5358475,0.6266518985);(765.5151124,1.349673428);(766.5178753,0.7908600789)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.6854578238);(55.05422362,0.5608585666);(57.06987282,0.9369326671);(75.02606472,0.9748378256);(88.01549212,0.5679613157);(103.0025816,0.8996763778);(117.036628,2.4323113);(147.0471913,2.45529723);(173.0992248,2.537591049);(203.1097881,0.9023321317);(261.1152655,0.5375932177);(291.1258288,0.8868473195);(433.349612,1.911609486);(434.3524975,0.6900354792);(527.249076,0.9334291705);(531.4227721,0.9119884136);(532.4305967,0.5487992604);(547.4176862,0.6074655248);(649.4493761,0.5683482708);(667.405568,2.629249757);(668.4082244,1.329102307);(669.408102,0.5431004202);(692.5225455,0.6104917347);(723.4681648,1.709847287);(724.4708859,0.9429502462);(724.4759894,1.211575463);(725.4787114,0.6683439964);(725.483814,1.102578157);(726.486537,0.6083829882);(765.5151124,1.204655891);(766.5178753,0.7058850185)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(44.99710422,0.5465096934);(55.05422362,0.5829256053);(57.06987282,0.9737963805);(59.01275342,0.8135225285);(75.02606472,1.124966692);(103.0025816,0.5043946432);(115.0209788,0.5936091114);(117.0182308,0.530351195);(117.036628,3.226290583);(147.0471913,2.771934605);(173.0992248,4.039495535);(174.1013001,0.5796102755);(291.1258288,0.9196115882);(433.349612,0.5918127004);(501.4122088,0.5444585372);(527.249076,0.9701550384);(665.4442902,0.524529749);(667.405568,3.15986931);(668.4082244,1.597333832);(669.408102,0.6527057178);(722.4603402,0.5183274604);(723.4681648,2.023080839);(724.4708859,1.115692957);(724.4759894,1.259245025);(725.4787114,0.6946400606);(725.483814,1.145959209);(726.486537,0.6323198802);(762.5280229,0.5062065506);(763.5358475,0.5428119686);(765.5151124,1.324243264);(766.5178753,0.7759589171)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(55.05422362,0.6041259456);(57.06987282,0.9969128803);(59.01275342,0.6399675302);(75.02606472,3.781135501);(117.036628,3.276592925);(131.0886615,0.5039603947);(147.0471913,3.369664098);(172.0914002,0.5657631166);(173.0992248,0.5193278305);(187.0784897,0.5230179256);(376.333562,0.7415374737);(405.2123002,0.7083947952);(527.249076,0.7701945695);(621.454462,1.266361928);(622.4574709,0.5896385874);(649.4493761,0.7472616273);(665.4442902,0.4778612632);(667.405568,2.959001864);(668.4082244,1.495794074);(669.408102,0.6112143404);(722.4603402,0.5571892503);(723.4681648,1.945812485);(724.4708859,1.073080839);(724.4759894,1.505365853);(725.4787114,0.8304082258);(725.483814,1.10714601);(726.486537,0.610903448);(762.5280229,0.5244148046);(763.5358475,0.5200147811);(765.5151124,1.346945489);(766.5178753,0.7892616046)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(55.05422362,0.6188181426);(57.06987282,1.033756044);(75.02606472,2.968141844);(117.036628,2.317311486);(161.0264562,0.7922460228);(173.0992248,2.598442687);(231.1230994,2.937600389);(232.12474,0.6386579984);(261.1336627,2.576836646);(262.1353973,0.59080918);(287.1856962,0.566376454);(317.1962595,0.8556856725);(318.2040841,0.5487374257);(376.333562,0.7460546335);(405.2123002,0.7127100626);(417.3363007,0.7409717667);(527.249076,0.7748862973);(561.4333354,0.5226397042);(649.4493761,1.012531041);(665.4442902,0.5232517936);(667.405568,1.990585431);(668.4082244,1.006253469);(722.4603402,0.5502424897);(723.4681648,1.388220152);(724.4708859,0.7655786248);(724.4759894,1.336780647);(725.4787114,0.7374112033);(725.483814,1.216519472);(726.486537,0.6712537762);(765.5151124,1.405781028);(766.5178753,0.8237371141)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.4748421147);(43.05422362,0.4778700573);(55.05422362,0.6395828283);(57.06987282,1.068444133);(73.01041552,0.6258506701);(75.02606472,3.473231299);(117.036628,3.818679489);(131.0886615,0.4852672247);(173.0992248,2.995916646);(261.1336627,2.961903769);(262.1353973,0.6790961855);(317.1962595,0.7416144854);(376.333562,0.7011432652);(387.3257374,0.6949544532);(405.2123002,0.7605104797);(527.249076,0.8008879112);(532.4305967,0.5315803541);(561.4333354,0.7048717562);(649.4493761,0.9363118863);(665.4442902,0.5408097129);(667.405568,2.271881523);(668.4082244,1.148450415);(722.4603402,0.5687060924);(723.4681648,1.561065299);(724.4708859,0.860899637);(724.4759894,1.381636846);(725.4787114,0.7621553257);(725.483814,1.25734026);(726.486537,0.6937779601);(765.5151124,1.452952562);(766.5178753,0.8513779363)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.6875397486);(55.05422362,0.5779008804);(57.06987282,0.9536369615);(75.02606472,4.116363967);(117.036628,2.374273053);(131.0886615,1.938998522);(147.0471913,2.103468742);(201.0941389,0.8491689363);(202.1019635,0.619191853);(203.1097881,1.054799436);(376.333562,0.7093473835);(405.2123002,0.6776434264);(417.3363007,0.6615253718);(433.3312148,0.6615031096);(527.249076,0.7367604768);(577.4282495,0.5354513998);(578.4360741,0.636639209);(621.454462,0.9830178481);(649.4493761,0.9107559072);(667.405568,2.677100936);(668.4082244,1.35329138);(669.408102,0.5529846068);(722.4603402,0.5330017037);(723.4681648,1.765345733);(724.4708859,0.9735566484);(724.4759894,1.440018026);(725.4787114,0.7943602625);(725.483814,1.059084879);(726.486537,0.5843841718);(765.5151124,1.288474679);(766.5178753,0.7549998132)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(44.99710422,0.5685225756);(55.05422362,0.6064052853);(57.06987282,1.013019957);(75.02606472,2.773976356);(87.00766752,0.542269182);(103.0025816,0.6014378722);(117.036628,1.497509344);(173.0992248,1.315027757);(231.1230994,3.422547261);(232.12474,0.7440893565);(261.1336627,2.238122656);(317.1962595,0.8385214954);(376.333562,0.6647723531);(405.2123002,0.721059969);(475.3601753,0.6152218285);(527.249076,0.7593428728);(531.4227721,0.725507969);(532.4305967,0.5466882349);(635.4521241,0.98811175);(649.4493761,1.055679862);(667.405568,1.758809895);(668.4082244,0.8890894764);(722.4603402,0.5392051896);(723.4681648,1.249209289);(724.4708859,0.6889166159);(724.4759894,1.309966198);(725.4787114,0.7226194908);(725.483814,1.192117339);(726.486537,0.6577891138);(765.5151124,1.377582502);(766.5178753,0.8072137923)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.5169485943);(55.05422362,0.6084611941);(57.06987282,1.004066794);(59.01275342,0.6852191849);(75.02606472,4.068285134);(117.036628,1.697650457);(131.0886615,1.645487453);(147.0471913,2.427383837);(173.0992248,1.199109736);(201.0941389,0.6057017378);(202.1019635,0.5208312563);(217.089053,0.5316362015);(376.333562,0.6791111767);(405.2123002,0.7366128898);(521.3656527,0.7726301723);(527.249076,0.7757215376);(577.4282495,0.6038850401);(621.454462,1.035001389);(649.4493761,0.8302587044);(667.405568,2.717017265);(668.4082244,1.373469335);(669.408102,0.561229763);(722.4603402,0.5611876779);(723.4681648,1.806131825);(724.4708859,0.9960494497);(724.4759894,1.51616846);(725.4787114,0.8363672911);(725.483814,1.115090964);(726.486537,0.6152873322);(765.5151124,1.356611261);(766.5178753,0.794925399)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(55.05422362,0.5391398771);(57.06987282,0.8896745647);(59.01275342,0.5711259681);(75.02606472,1.3499786);(117.036628,2.519799361);(147.0471913,2.612837754);(172.0914002,0.5049037529);(405.2123002,0.7448064012);(433.349612,1.878783065);(434.3524975,0.6781860951);(641.3355474,0.783946082);(735.5409334,0.9707558459);(736.5436962,0.5683913968);(763.5358475,0.5726721591);(779.5307616,0.5909908145);(780.5385862,0.5959365181);(781.4920394,3.80471402);(782.494533,2.379484872);(783.4943652,1.165428211);(836.5468116,0.5966770526);(837.5546362,4.214015164);(838.5571941,2.829206521);(838.5624608,1.671646023);(839.5572811,1.415366892);(839.5650195,1.122560896);(839.5702854,1.318793271);(840.5651076,0.5616263506);(840.5728449,0.8858074427);(879.6015838,1.488364946);(880.6041843,1.050580447);(881.604449,0.5349604328)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.6111865105);(57.06987282,0.8477328736);(75.02606472,1.28727027);(103.0209788,0.5935370323);(117.036628,0.7317906209);(147.0471913,1.797568484);(201.0941389,0.7548663187);(202.1019635,0.5504288424);(203.1097881,0.9376609681);(217.089053,0.8321212122);(405.2123002,0.7096941913);(433.349612,0.5808595514);(641.3355474,0.7469887205);(735.5409334,0.7506120884);(763.5358475,0.6952441889);(779.5307616,0.5631298919);(780.5385862,0.5678424415);(781.4920394,4.745957835);(782.494533,2.96814289);(783.4943652,1.453742152);(836.5468116,0.5685480651);(837.5546362,4.332983519);(838.5571941,2.909079524);(838.5624608,1.59284006);(839.5572811,1.455324952);(839.5650195,1.069640307);(839.5702854,1.256621751);(840.5651076,0.535149749);(840.5728449,0.8440480583);(879.6015838,1.418199354);(880.6041843,1.001053212)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(55.05422362,0.5461391492);(57.06987282,0.901224581);(59.01275342,0.6150351514);(75.02606472,1.367231671);(103.0209788,0.6304057875);(117.036628,0.7890136468);(147.0471913,1.909228092);(201.0941389,0.5436623321);(203.1097881,0.8368548002);(405.2123002,0.752733176);(433.349612,0.5649355764);(641.3355474,0.7941235001);(735.5409334,0.7979755015);(763.5358475,0.6399459322);(779.5307616,0.5986632307);(780.5385862,0.6036731409);(781.4920394,5.0409549);(782.494533,3.152635352);(783.4943652,1.544103188);(836.5468116,0.6044232892);(837.5546362,4.611610801);(838.5571941,3.096144376);(838.5624608,1.693347823);(839.5572811,1.548907869);(839.5650195,1.137134311);(839.5702854,1.335914232);(840.5581249,0.5518309322);(840.5651076,0.5689175487);(840.5728449,0.8973072549);(879.6015838,1.507687337);(880.6041843,1.06421939)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(55.05422362,0.5456121023);(57.06987282,0.9114629475);(75.02606472,0.9018416305);(117.036628,1.986598784);(161.0264562,0.6999528085);(173.0992248,3.485157462);(231.1230994,2.491031046);(232.12474,0.5415702243);(261.1336627,2.159541705);(317.1962595,0.7544582593);(405.2123002,0.7403343822);(433.349612,1.602797909);(434.3524975,0.5785634733);(531.4227721,0.5612662434);(641.3355474,0.7792390577);(763.5358475,0.7666351449);(779.5307616,0.619601077);(780.5385862,0.533773947);(781.4920394,4.372877184);(782.494533,2.734816611);(783.4943652,1.339463204);(836.5468116,0.5852230978);(837.5546362,1.533124069);(838.5571941,1.029309209);(838.5624608,1.526304472);(839.5650195,1.024959646);(839.5702854,1.388994659);(840.5728449,0.9329603315);(879.6015838,1.517977417);(880.6041843,1.071482768);(881.604449,0.5456039918)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(55.05422362,0.5630745091);(57.06987282,0.9406344719);(75.02606472,1.302399226);(117.036628,4.808005576);(131.0886615,0.4853899223);(261.1336627,0.6924923072);(317.1962595,0.6529009126);(405.2123002,0.7622643238);(433.349612,0.5719761547);(501.4122088,0.5259174083);(641.3355474,0.8041787343);(675.5198068,0.5333101508);(763.5358475,0.7078627025);(779.5307616,0.6394315133);(780.5385862,0.5508574716);(781.4920394,7.135373504);(782.494533,4.462493953);(783.4943652,2.185647997);(784.4951951,0.749696116);(836.5468116,0.6039532611);(837.5546362,2.32650884);(838.5571941,1.561972068);(838.5624608,1.575154102);(839.5572811,0.7814076262);(839.5650195,1.057763651);(839.5702854,1.433449666);(840.5651076,0.5292077614);(840.5728449,0.9628198832);(879.6015838,1.566560539);(880.6041843,1.105775754);(881.604449,0.563066139)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(55.05422362,0.5411315482);(57.06987282,0.9039780346);(75.02606472,0.9410695237);(117.036628,1.129443643);(173.0992248,0.5404478395);(231.1230994,3.427464019);(232.12474,0.7451582994);(261.1336627,2.434715741);(262.1353973,0.558224136);(317.1962595,0.7482626653);(405.2123002,0.7325589545);(433.349612,0.5500240356);(641.3355474,0.7728399644);(645.5092435,0.5565252094);(763.5358475,0.808968358);(779.5307616,0.6145129271);(781.4920394,5.775954642);(782.494533,3.612307421);(783.4943652,1.769242169);(784.4951951,0.6068653251);(836.5468116,0.5804172591);(837.5546362,1.924788555);(838.5571941,1.292265006);(838.5624608,1.513770494);(839.5572811,0.6464812985);(839.5650195,1.016542701);(839.5702854,1.377588267);(840.5728449,0.9252988826);(879.6015838,1.505511821);(880.6041843,1.062683776);(881.604449,0.5411235043)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(55.05422362,0.5620236846);(57.06987282,0.9274368272);(75.02606472,3.88775788);(117.036628,1.415780572);(231.1230994,1.852587157);(261.1336627,2.388380728);(316.1884349,0.6286118211);(317.1962595,0.8425172149);(376.333562,0.6898588386);(519.2987716,0.5661801658);(641.3355474,0.6148742255);(735.5409334,1.011959606);(736.5436962,0.5925167859);(763.5358475,1.052717665);(764.5386224,0.6285599128);(779.5307616,0.5894190213);(781.4920394,4.846721271);(782.494533,3.031160786);(783.4943652,1.484607166);(836.5468116,0.6220030272);(837.5546362,1.695540361);(838.5571941,1.138352298);(838.5624608,1.742599087);(839.5572811,0.5694834017);(839.5650195,1.170208026);(839.5702854,1.374769489);(840.5651076,0.5854645971);(840.5728449,0.9234055651);(879.6015838,1.551538639);(880.6041843,1.095172364);(881.604449,0.5576668437)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(55.05422362,0.5742476439);(57.06987282,0.947608486);(75.02606472,3.069493362);(117.036628,3.190669444);(261.1336627,2.311987609);(317.1962595,0.5638911174);(318.2040841,0.7521638705);(376.333562,0.6409250039);(519.2987716,0.597252272);(641.3355474,0.6282476788);(735.5409334,1.033969627);(736.5436962,0.6054039671);(763.5358475,1.014457302);(764.5386224,0.6057152969);(779.5307616,0.6022388265);(781.4920394,5.585152484);(782.494533,3.492978913);(783.4943652,1.710797246);(784.4951951,0.5868182124);(836.5468116,0.6355315312);(837.5546362,1.91816989);(838.5571941,1.287821365);(838.5624608,1.780500444);(839.5572811,0.6442582787);(839.5650195,1.195659934);(839.5702854,1.404670589);(840.5651076,0.5981983939);(840.5728449,0.9434895443);(879.6015838,1.58528445);(880.6041843,1.118992254);(881.604449,0.5697960422)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(55.05422362,0.6230576336);(57.06987282,1.040838253);(75.02606472,4.11761875);(231.1230994,4.217389346);(232.12474,0.9168944314);(375.2201341,2.733727842);(376.2218936,0.954549482);(376.333562,0.6830275052);(432.2905555,0.6275580418);(519.2987716,0.6364859022);(641.3355474,0.669517404);(763.5358475,1.312633462);(764.5386224,0.7837512385);(779.5307616,0.6785234454);(781.4920394,5.162179402);(782.494533,3.228449688);(783.4943652,1.581235665);(784.4951951,0.5423774727);(836.5468116,0.6682911117);(837.5546362,1.823781926);(838.5571941,1.224451151);(838.5624608,1.742951903);(839.5572811,0.6125560674);(839.5650195,1.170444953);(839.5702854,1.586151997);(840.5651076,0.5855831336);(840.5728449,1.065387028);(841.572934,0.5330625429);(879.6015838,1.80007336);(880.6041843,1.270603611);(881.604449,0.6469972477)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(57.06987282,0.9275261744);(75.02606472,4.049099117);(103.0209788,0.6485093765);(117.036628,1.018351559);(173.0992248,0.702890006);(217.089053,0.5759737718);(261.1336627,2.878790635);(262.1353973,0.6600402619);(317.1962595,0.7402551105);(376.333562,0.6273421204);(519.2987716,0.5845949284);(641.3355474,0.6149334611);(735.5409334,0.8212638444);(763.5358475,1.118206955);(764.5386224,0.6676624597);(779.5307616,0.5894758046);(781.4920394,5.445927405);(782.494533,3.405906936);(783.4943652,1.668150983);(784.4951951,0.5721901763);(836.5468116,0.6220629496);(837.5546362,1.867991748);(838.5571941,1.254132752);(838.5624608,1.742766965);(839.5572811,0.627404879);(839.5650195,1.170320761);(839.5702854,1.374901931);(840.5651076,0.5855209995);(840.5728449,0.9234945239);(879.6015838,1.551688111);(880.6041843,1.09527787)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(43.05423,0.93);(79.05423,1.44);(81.06988,2.2);(93.06988,0.96);(95.08553,1.11);(131.03389,1.32);(177.03936,3.92);(177.03936,3.92);(177.03936,3.92);(195.04993,1.53);(195.04993,1.53);(195.04993,1.53);(195.04993,1.53);(195.04993,1.53);(195.04993,1.53);(267.30463,1.3);(299.07614,0.83);(327.10744,0.8);(327.10744,0.8);(327.10744,0.8);(327.10744,0.8);(327.10744,0.8);(359.33084,2.6);(359.33084,2.6);(359.33084,2.6);(359.33084,2.6);(375.32576,4.0);(377.34141,14.19);(377.34141,14.19);(377.34141,14.19);(411.20134,1.12);(413.21699,0.9);(425.21699,1.07);(427.23264,1.26);(431.26394,0.77);(439.23264,1.4);(441.24829,1.28);(455.26394,1.4);(467.26394,0.97);(469.27959,1.32);(507.36802,2.79);(535.36293,6.3);(535.36293,6.3);(535.36293,6.3);(535.36293,6.3);(535.36293,6.3);(553.3735,100.0);(553.3735,100.0);(553.3735,100.0);(553.3735,100.0);(553.3735,100.0);(553.3735,100.0);(553.3735,100.0);(553.3735,100.0);(553.3735,100.0);(553.3735,100.0);(553.3735,100.0);(553.3735,100.0);(553.3735,100.0)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(43.05423,11.82);(57.06988,12.12);(79.05423,11.01);(81.06988,14.7);(93.06988,22.02);(95.08553,12.3);(137.05971,22.82);(177.03936,13.47);(177.03936,13.47);(177.03936,13.47);(195.04993,12.82);(195.04993,12.82);(195.04993,12.82);(195.04993,12.82);(195.04993,12.82);(195.04993,12.82);(217.15869,10.9);(231.17434,14.41);(245.18999,13.75);(249.18491,12.23);(263.20056,11.33);(291.23186,18.57);(305.24751,10.23);(313.09179,15.84);(313.09179,15.84);(319.26316,10.86);(333.27881,10.37);(339.30463,18.27);(341.32028,13.29);(357.31519,14.75);(359.33084,100.0);(359.33084,100.0);(359.33084,100.0);(359.33084,100.0);(375.32576,19.67);(377.34141,95.11);(377.34141,95.11);(377.34141,95.11);(417.33632,15.86);(433.33124,12.13);(535.36293,73.52);(535.36293,73.52);(535.36293,73.52);(535.36293,73.52);(535.36293,73.52);(551.35785,15.12);(553.3735,98.1);(553.3735,98.1);(553.3735,98.1);(553.3735,98.1);(553.3735,98.1);(553.3735,98.1);(553.3735,98.1);(553.3735,98.1);(553.3735,98.1);(553.3735,98.1);(553.3735,98.1);(553.3735,98.1);(553.3735,98.1)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(41.03858,27.04);(43.05423,92.9);(55.05423,35.33);(57.06988,41.3);(67.05423,38.97);(69.06988,32.75);(79.05423,71.46);(81.06988,41.19);(93.06988,74.26);(95.08553,31.22);(125.05971,24.1);(133.06479,32.58);(135.08044,34.05);(137.05971,20.35);(137.09609,23.11);(151.07536,100.0);(153.09101,43.75);(165.09101,54.97);(193.12231,36.65);(207.13796,41.68);(221.15361,22.4);(235.16926,37.83);(235.24203,22.06);(249.18491,66.37);(263.20056,56.8);(277.21621,19.75);(291.23186,51.38);(305.24751,34.3);(333.27881,24.0);(553.3735,21.76);(553.3735,21.76);(553.3735,21.76);(553.3735,21.76);(553.3735,21.76);(553.3735,21.76);(553.3735,21.76);(553.3735,21.76);(553.3735,21.76);(553.3735,21.76);(553.3735,21.76);(553.3735,21.76);(553.3735,21.76)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(75.00877,2.86);(157.01425,3.36);(157.01425,3.36);(170.99351,2.31);(170.99351,2.31);(170.99351,2.31);(173.00916,2.59);(173.00916,2.59);(175.02481,7.34);(175.02481,7.34);(175.02481,7.34);(175.02481,7.34);(175.02481,7.34);(175.02481,7.34);(175.02481,7.34);(175.02481,7.34);(175.02481,7.34);(175.02481,7.34);(193.03538,6.87);(193.03538,6.87);(193.03538,6.87);(193.03538,6.87);(193.03538,6.87);(193.03538,6.87);(463.3429,2.84);(463.3429,2.84);(533.34838,21.06);(533.34838,21.06);(533.34838,21.06);(533.34838,21.06);(551.35894,100.0);(551.35894,100.0);(551.35894,100.0);(551.35894,100.0);(551.35894,100.0);(551.35894,100.0);(551.35894,100.0);(551.35894,100.0);(551.35894,100.0);(551.35894,100.0);(551.35894,100.0);(551.35894,100.0);(551.35894,100.0)
Predicted LC-MS/MS	Not Available	Negative	medium	View Spectrum	(41.00329,11.61);(59.01385,45.72);(59.01385,45.72);(72.99312,15.93);(75.00877,18.71);(87.00877,6.19);(87.00877,6.19);(87.00877,6.19);(89.02442,5.67);(89.02442,5.67);(103.00368,10.66);(103.00368,10.66);(117.01933,8.19);(117.01933,8.19);(123.04515,12.46);(131.03498,4.79);(147.0299,8.21);(147.0299,8.21);(149.04555,6.37);(149.04555,6.37);(173.00916,4.12);(173.00916,4.12);(175.02481,5.06);(175.02481,5.06);(175.02481,5.06);(175.02481,5.06);(175.02481,5.06);(175.02481,5.06);(175.02481,5.06);(175.02481,5.06);(175.02481,5.06);(175.02481,5.06);(357.31629,18.66);(359.33194,7.45);(373.3112,4.27);(375.32685,90.7);(433.33233,7.07);(435.34798,4.22);(445.33233,4.44);(461.32725,5.66);(461.32725,5.66);(463.3429,7.46);(463.3429,7.46);(465.35855,4.56);(465.35855,4.56);(491.33781,7.95);(491.33781,7.95);(491.33781,7.95);(505.35346,5.13);(507.36911,18.78);(507.36911,18.78);(523.36403,4.82);(523.36403,4.82);(533.34838,15.47);(533.34838,15.47);(533.34838,15.47);(533.34838,15.47);(551.35894,100.0);(551.35894,100.0);(551.35894,100.0);(551.35894,100.0);(551.35894,100.0);(551.35894,100.0);(551.35894,100.0);(551.35894,100.0);(551.35894,100.0);(551.35894,100.0);(551.35894,100.0);(551.35894,100.0);(551.35894,100.0)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(41.00329,84.39);(43.01894,10.5);(44.9982,16.65);(56.9982,34.44);(59.01385,77.97);(59.01385,77.97);(71.01385,12.72);(72.99312,27.99);(75.00877,9.25);(109.0295,26.59);(123.04515,44.29);(127.00368,9.45);(131.03498,19.47);(133.0295,17.07);(135.04515,31.38);(137.0608,24.41);(285.06159,9.61);(285.06159,9.61);(299.07724,10.94);(299.07724,10.94);(299.07724,10.94);(319.26425,19.84);(359.33194,15.74);(363.36324,9.44);(365.37889,12.73);(373.3112,14.62);(375.32685,100.0);(387.32685,37.79);(417.33742,10.64);(417.33742,10.64);(419.35307,10.48);(419.35307,10.48);(451.37928,11.09);(479.3742,19.51);(533.34838,9.49);(533.34838,9.49);(533.34838,9.49);(533.34838,9.49);(551.35894,13.61);(551.35894,13.61);(551.35894,13.61);(551.35894,13.61);(551.35894,13.61);(551.35894,13.61);(551.35894,13.61);(551.35894,13.61);(551.35894,13.61);(551.35894,13.61);(551.35894,13.61);(551.35894,13.61);(551.35894,13.61)

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

Food Phytochemical	Food Source	Food Source Group
5-Nonadecylresorcinol	Common wheat	Cereals and cereal products	Publications	Show
5-Nonadecylresorcinol	Quinoa	Pulses and beans	Publications	Show
5-Nonadecylresorcinol	Rye	Cereals and cereal products	Publications	Show

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

	Food Phytochemical		Metabolite	Species	Biofluids	Origin	TMax	CMax	Urinary Excretion	Formula	Monoisotopic mass
	5-Nonadecylresorcinol		5-n-nonadecylresorcinol glucuronide	human	plasma	host metabolism	Not Available	Not Available	Not Available	C₃₁H₅₂O₈	552.366218634		Publications

Inter-Individual Variations in Metabolism

	Food Phytochemical		Metabolite	Effect	Value

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Showing entry for 5-n-nonadecylresorcinol glucuronide