precursor

Showing entry for Gallic acid 4-O-glucoside

Identification

PhytoHub ID
PHUB000305
Name
Gallic acid 4-O-glucoside
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
332.261
Monoisotopic Mass
332.074346715
Chemical Formula
C13H16O10
IUPAC Name
3,5-dihydroxy-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoic acid
InChI Key
YPSNWSNUXIIKHO-YANYRWCTSA-N
InChI Identifier
InChI=1S/C13H16O10/c14-3-7-8(17)9(18)10(19)13(22-7)23-11-5(15)1-4(12(20)21)2-6(11)16/h1-2,7-10,13-19H,3H2,(H,20,21)/t7-,8-,9+,10-,13+/m1/s1
SMILES
[H][C@]1(CO)O[C@@]([H])(OC2=C(O)C=C(C=C2O)C(O)=O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
2.04e+01 g/l
LogS (ALOGPS)
-1.21
LogP (ALOGPS)
-1.10
Hydrogen Acceptors
10
Hydrogen Donors
7
Rotatable Bond Count
4
Polar Surface Area
177.14
Refractivity
71.4013
Polarizability
29.977116630973434
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-2.9810923662009268
pKa (strongest acidic)
3.8844141432859303
Number of Rings
2
Rule of Five
No
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Phenolic acids
Sub-class
Hydroxybenzoic acids

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", "Benzoic acids", "Benzoyl derivatives", "Carboxylic acids", "Gallic acid and derivatives", "Hexoses", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "O-glycosyl compounds", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Phenol ethers", "Phenoxy compounds", "Polyols", "Primary alcohols", "Resorcinols", "Secondary alcohols", "Sugar acids and derivatives"]
External Descriptor Annotations
Not Available
Substituent Names
["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Acetal", "Alcohol", "Aromatic heteromonocyclic compound", "Benzenoid", "Benzoic acid", "Benzoic acid or derivatives", "Benzoyl", "Carboxylic acid", "Carboxylic acid derivative", "Gallic acid or derivatives", "Hexose monosaccharide", "Hydrocarbon derivative", "Hydroxybenzoic acid", "Monocarboxylic acid or derivatives", "Monocyclic benzene moiety", "Monosaccharide", "O-glycosyl compound", "Organic oxide", "Organoheterocyclic compound", "Oxacycle", "Oxane", "Phenol", "Phenol ether", "Phenolic glycoside", "Phenoxy compound", "Polyol", "Primary alcohol", "Resorcinol", "Secondary alcohol", "Sugar acid"]

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(31.01783932,1.926539197);(41.00219012,0.8903420288);(44.02566392,1.103576756);(59.01275342,1.472875702);(60.02057802,1.161768054);(71.01275342,1.41406524);(73.02840262,3.10980812);(74.03622722,1.663402837);(89.02331672,1.62215857);(90.03114132,0.9572426958);(102.0311413,1.636147697);(103.0389659,3.339580113);(104.0467905,2.136396493);(119.03388,1.542690469);(120.0417046,1.143897827);(133.0495292,2.411184615);(134.0573538,1.723109874);(163.0600925,2.033694606);(168.0053203,0.9879871262);(170.0209695,2.24671176);(171.0287941,0.9464030349);(211.0237082,0.9157009796);(227.0186223,0.8346428823);(241.0342715,1.894547106);(242.0420961,1.574759445);(271.0448348,2.465438959);(272.0526594,1.436519667);(301.0553981,3.322773282);(302.0632227,1.413943672);(314.0632227,3.978379801);(315.0710473,4.037192212)
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(59.01275342,1.072132021);(73.04679982,2.654519906);(89.04171392,1.370771977);(103.0573631,3.234450785);(131.0522772,1.785226749);(132.0601018,0.9206007706);(145.0679264,1.018600785);(146.075751,0.8044081099);(175.0784897,1.390545355);(176.0863143,0.741148312);(191.0734038,0.9107080615);(277.1285768,0.7425573389);(278.1364014,1.010933816);(307.1391401,3.360206912);(308.1409632,0.8115595012);(385.1317163,0.8074740105);(386.1395409,1.909246254);(529.1923667,0.9042119903);(530.2001913,0.7758105417);(559.20293,0.7462051938);(589.2134933,0.8227461287);(603.2291425,2.383090472);(604.2309891,1.17441139);(619.2240566,1.001059571);(620.2318812,0.8810278643);(674.2608417,0.9465358135);(675.2686663,1.067403367);(677.2479312,7.535389758);(678.2496425,4.27337527);(679.2482263,2.570850617);(680.2487865,0.9373726204)
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(57.06987282,0.7881423895);(59.01275342,0.9373735828);(75.02606472,1.48371356);(89.02331672,1.218090185);(89.04171392,1.288936758);(145.1043107,0.7895890117);(161.0628405,1.829021301);(177.0577546,1.64523958);(191.0734038,1.429309615);(203.1097881,0.8594479604);(217.1254373,0.8090468217);(233.1203514,0.7705045416);(247.1360006,0.9199261376);(277.1465639,2.349839398);(341.1234909,4.268864224);(342.1254964,1.173094124);(397.1860877,2.030106633);(561.200182,5.059566262);(562.2022158,2.121288386);(563.2007682,1.031376586);(617.2627788,2.195500727);(618.2649507,1.02143199);(618.2706034,1.924463767);(619.2727767,0.8956238093);(619.278428,1.751333004);(620.2806026,0.8153134372);(656.3226369,1.370945596);(657.3304615,1.498989513);(658.3327453,0.7657433264);(659.3097264,1.913550104);(660.3119853,0.9562404524)
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(57.06987282,0.7097931003);(59.01275342,0.6808972885);(75.02606472,3.072363245);(89.04171392,1.163483459);(117.036628,2.601884275);(145.1043107,0.7072525863);(147.0471913,2.274593732);(173.0992248,2.490448031);(177.0577546,0.7763278564);(217.1254373,0.8545261055);(227.0370195,3.129810377);(283.0996163,2.065209015);(305.1598752,1.149512736);(391.2330353,1.708542441);(543.2439901,1.14209092);(559.2389042,0.9828701838);(560.2467288,0.839793783);(561.200182,7.21395704);(562.2022158,3.024544495);(563.2007682,1.470542335);(616.2549542,0.8502200426);(617.2627788,2.415932984);(618.2649507,1.123985615);(618.2706034,2.599729037);(619.2727767,1.209884677);(619.278428,2.365849304);(620.2806026,1.101394608);(656.3226369,0.8983254109);(657.3304615,0.9903126213);(659.3097264,2.584985935);(660.3119853,1.291770785)
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(59.01275342,0.790740012);(75.02606472,1.256174987);(89.02331672,1.02754405);(89.04171392,1.091268665);(177.0577546,1.45743165);(203.1097881,0.7250043131);(247.1360006,0.7760218748);(277.1465639,1.982253467);(455.2099623,4.453360281);(456.2119075,1.757743514);(457.2100849,0.8184005987);(511.2725591,1.521831183);(657.3304615,2.05358721);(658.3327453,1.049053838);(673.3253756,0.7624158397);(674.3332002,0.7832173686);(675.2866534,7.465011596);(676.2886368,4.024843052);(677.2874412,2.189167489);(678.2881808,0.7408310952);(731.3492502,2.118298335);(732.3513474,1.23949439);(732.3570748,2.289087853);(733.3591731,1.339773043);(733.3648994,1.805905153);(734.3582398,0.7300803901);(734.3669987,1.057243484);(770.4091083,0.7972080296);(771.4169329,0.7864907042);(773.3961978,2.028530159);(774.3983693,1.256915267)
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(57.06987282,0.711964334);(75.02606472,2.857627071);(89.04171392,1.16696769);(117.036628,2.773804909);(203.1097881,0.9452920119);(217.1254373,0.8571400726);(341.1234909,2.77203908);(342.1254964,0.7617629859);(391.2330353,2.000600874);(397.1860877,1.904248958);(657.3304615,0.8667174513);(673.3253756,0.8638759525);(674.3332002,0.7523011513);(675.2866534,9.249672554);(676.2886368,4.987062624);(677.2874412,2.712531947);(678.2881808,0.9179416483);(730.3414256,0.7363929825);(731.3492502,2.620129534);(732.3513474,1.533134311);(732.3570748,2.251683504);(733.3504132,0.8354326326);(733.3591731,1.317880769);(733.3648994,2.049117295);(734.3582398,0.718150668);(734.3669987,1.199628842);(770.4091083,0.8007040439);(771.4169329,0.9066585658);(773.3961978,2.228873264);(774.3983693,1.381051606);(775.3976272,0.7565570415)
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(75.02606472,2.520844317);(89.04171392,1.063541721);(117.036628,2.180857137);(131.0522772,1.179628664);(147.0471913,0.8240135111);(203.1097881,1.349916333);(204.1176127,0.7480459219);(341.1234909,3.056266616);(342.1254964,0.8398693942);(391.2330353,1.65728657);(397.1860877,2.928331064);(398.1882976,0.9393448978);(613.304249,0.8549456336);(657.3304615,0.918963471);(673.3253756,0.7858139387);(674.3332002,0.6843213184);(675.2866534,7.761559188);(676.2886368,4.184729946);(677.2874412,2.276132169);(678.2881808,0.7702606112);(731.3492502,2.188805975);(732.3513474,1.280751007);(732.3570748,2.048215693);(733.3504132,0.6979044029);(733.3591731,1.198793733);(733.3648994,1.863953878);(734.3669987,1.091227349);(771.4169329,0.7608472791);(773.3961978,2.027466644);(774.3983693,1.256256293);(775.3976272,0.6881926357)
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(59.01275342,0.7607301992);(75.02606472,2.367634072);(89.04171392,0.7480865572);(101.0417139,0.7735075173);(117.036628,2.061606443);(147.0471913,0.6960106279);(291.144226,2.190216427);(341.1234909,3.16914857);(342.1254964,0.8708896259);(391.2330353,1.719742368);(397.1860877,2.697511459);(398.1882976,0.8653029901);(613.304249,0.7366935635);(657.3304615,0.8181099302);(673.3253756,0.8154277892);(674.3332002,0.7101103612);(675.2866534,7.365967941);(676.2886368,3.971442577);(677.2874412,2.160122236);(678.2881808,0.7310019586);(731.3492502,2.087954555);(732.3513474,1.221739126);(732.3570748,2.12540388);(733.3591731,1.243970965);(733.3648994,1.934198053);(734.3669987,1.132350879);(770.4091083,0.7557987075);(771.4169329,0.8558110545);(773.3961978,2.103872892);(774.3983693,1.303599035);(775.3976272,0.7141275712)
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(75.02606472,2.035774887);(89.04171392,1.013180188);(117.036628,1.834878743);(147.0471913,0.7693305708);(203.1097881,0.8183951558);(217.1254373,0.7420768127);(341.1234909,3.359679064);(342.1254964,0.9232478623);(391.2330353,1.483710937);(397.1860877,1.748472754);(657.3304615,2.373696716);(658.3327453,1.212578476);(673.3253756,0.9440924657);(674.3332002,0.8895371448);(675.2866534,10.92647205);(676.2886368,5.891127501);(677.2874412,3.204265267);(678.2881808,1.084347981);(730.3414256,0.8601052729);(731.3492502,2.39431177);(732.3513474,1.401000018);(732.3570748,2.772033301);(733.3504132,0.7634302654);(733.3591731,1.622434668);(733.3648994,2.265613651);(734.3582398,0.8841107393);(734.3669987,1.326373794);(735.3660664,0.7227924761);(773.3961978,2.523885855);(774.3983693,1.56384693);(775.3976272,0.8566945668)
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(57.06987282,0.6112925412);(75.02606472,2.966218071);(89.04171392,1.004954537);(117.036628,0.7510150854);(227.0370195,2.48245443);(231.1230994,1.863479046);(261.1336627,1.297767367);(283.0996163,2.615798218);(317.1962595,0.6975815794);(505.3195067,1.264298128);(657.3304615,1.398884331);(658.3327453,0.7146056271);(673.3253756,0.9770137765);(674.3332002,0.8079857081);(675.2866534,10.59168689);(676.2886368,5.710624402);(677.2874412,3.106087149);(678.2881808,1.051123752);(730.3414256,0.8430226368);(731.3492502,2.319428353);(732.3513474,1.357182972);(732.3570748,2.577727124);(733.3504132,0.7395535639);(733.3591731,1.508709815);(733.3648994,2.345829341);(734.3582398,0.8221388364);(734.3669987,1.373335017);(735.3660664,0.7483834665);(773.3961978,2.551613963);(774.3983693,1.581027785);(775.3976272,0.8661064501)
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(75.02606472,3.224509084);(89.04171392,0.7057089352);(101.0417139,0.7296898482);(117.036628,3.804366525);(227.0370195,2.569889963);(283.0996163,2.766482152);(469.2072143,0.8315834691);(505.3195067,1.309683547);(613.304249,0.7501472533);(614.3120736,0.7054278423);(657.3304615,1.369468854);(658.3327453,0.6995790343);(673.3253756,1.012086342);(674.3332002,0.8369905519);(675.2866534,11.16984203);(676.2886368,6.022343104);(677.2874412,3.275635238);(678.2881808,1.108500128);(730.3414256,0.8732852264);(731.3492502,2.451666673);(732.3513474,1.434560485);(732.3570748,2.670261647);(733.3504132,0.7817179711);(733.3591731,1.562869056);(733.3648994,2.430039263);(734.3582398,0.8516517452);(734.3669987,1.422634612);(735.3660664,0.7752487258);(773.3961978,2.643211083);(774.3983693,1.637783076);(775.3976272,0.897197696)
Predicted GC-MSGC-MSEiNot AvailableView Spectrum(31.01783932,1.926539197);(41.00219012,0.8903420288);(44.02566392,1.103576756);(59.01275342,1.472875702);(60.02057802,1.161768054);(71.01275342,1.41406524);(73.02840262,3.10980812);(74.03622722,1.663402837);(89.02331672,1.62215857);(90.03114132,0.9572426958);(102.0311413,1.636147697);(103.0389659,3.339580113);(104.0467905,2.136396493);(119.03388,1.542690469);(120.0417046,1.143897827);(133.0495292,2.411184615);(134.0573538,1.723109874);(163.0600925,2.033694606);(168.0053203,0.9879871262);(170.0209695,2.24671176);(171.0287941,0.9464030349);(211.0237082,0.9157009796);(227.0186223,0.8346428823);(241.0342715,1.894547106);(242.0420961,1.574759445);(271.0448348,2.465438959);(272.0526594,1.436519667);(301.0553981,3.322773282);(302.0632227,1.413943672);(314.0632227,3.978379801);(315.0710473,4.037192212)
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(57.06987282,0.7881423895);(59.01275342,0.9373735828);(75.02606472,1.48371356);(89.02331672,1.218090185);(89.04171392,1.288936758);(145.1043107,0.7895890117);(161.0628405,1.829021301);(177.0577546,1.64523958);(191.0734038,1.429309615);(203.1097881,0.8594479604);(217.1254373,0.8090468217);(233.1203514,0.7705045416);(247.1360006,0.9199261376);(277.1465639,2.349839398);(341.1234909,4.268864224);(342.1254964,1.173094124);(397.1860877,2.030106633);(561.200182,5.059566262);(562.2022158,2.121288386);(563.2007682,1.031376586);(617.2627788,2.195500727);(618.2649507,1.02143199);(618.2706034,1.924463767);(619.2727767,0.8956238093);(619.278428,1.751333004);(620.2806026,0.8153134372);(656.3226369,1.370945596);(657.3304615,1.498989513);(658.3327453,0.7657433264);(659.3097264,1.913550104);(660.3119853,0.9562404524)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(43.01838972,0.7342053184);(73.0289544,0.6786939577);(85.0289544,0.3458478269);(103.0395191,0.9038594653);(125.023869,4.130133071);(127.0395191,1.480484867);(133.0500838,0.4684533038);(145.0500838,0.50289142);(153.0187836,6.197397215);(155.0344337,2.380903177);(161.0449984,0.3466940321);(163.0606485,2.826450199);(169.0136983,0.5921392366);(171.0293483,28.19652351);(175.0606485,0.3874418201);(177.0762985,0.4064203459);(179.0919486,0.4064203459);(199.0242629,0.2466946584);(241.0348276,0.2634321467);(269.0661278,2.382909248);(271.0453923,0.359790469);(271.0817778,0.4588473543);(273.0610424,0.3001316162);(285.0610424,0.7152142623);(287.0766924,5.630158896);(289.0923425,0.7255493992);(297.0610424,2.866579555);(303.0716071,0.3248858142);(315.0716071,15.98158159);(315.0716071,0.4895752499);(333.0821717,18.26969063)
Predicted LC-MS/MSNot AvailablePositivemedView Spectrum(43.01838972,1.697368992);(45.03403978,0.6104966736);(55.01838972,0.2822435385);(56.99765427,0.3852060343);(73.0289544,0.399420918);(113.023869,0.3415641903);(125.023869,10.05913929);(127.0395191,5.847650225);(141.0187836,0.534247827);(145.0500838,2.688279066);(147.0657338,0.3331833603);(153.0187836,20.79739044);(155.0344337,3.031728114);(161.0449984,0.3044252346);(163.0606485,3.622355972);(169.0136983,1.459554447);(171.0293483,33.25977943);(211.0242629,0.2547766969);(213.039913,0.250353558);(215.0555631,0.2322779169);(267.0504777,0.2916635575);(269.0661278,1.677621574);(271.0453923,0.319875005);(271.0817778,0.4061573134);(273.0610424,0.290891589);(287.0766924,1.835110103);(289.0923425,0.3018374805);(297.0610424,2.424588703);(303.0716071,0.6703014786);(315.0716071,3.7868189);(333.0821717,1.603692367)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(43.01838972,5.14631088);(45.03403978,1.199239884);(55.01838972,0.7321383892);(57.03403978,0.6252674107);(59.01330434,0.677750186);(71.01330434,1.049246581);(73.0289544,1.262836735);(87.00821896,2.179893809);(89.02386902,1.130699615);(95.01330434,1.035370214);(101.023869,1.151356288);(103.0395191,1.344583065);(111.0446045,0.8859807314);(113.023869,2.155590211);(125.023869,18.07260266);(127.0395191,8.289902654);(139.0031336,1.261765525);(141.0187836,1.373080199);(143.0344337,0.7943233606);(145.0500838,2.286439901);(147.0657338,2.377922495);(153.0187836,20.31242182);(155.0344337,1.860112586);(157.0500838,0.698517588);(159.0657338,1.3201959);(161.0813839,1.3201959);(163.0606485,0.9767815857);(169.0136983,1.372333378);(171.0293483,14.52759033);(269.0661278,1.455376123);(273.0610424,1.124174)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(43.01838972,0.7384431427);(45.03403978,0.4263427911);(59.01330434,0.8621397564);(71.01330434,0.4565210648);(73.0289544,1.243094097);(85.0289544,0.5579382073);(89.02386902,2.258978869);(101.023869,0.3752949752);(103.0395191,2.854364487);(119.0344337,0.45061405);(123.008219,2.115445061);(125.023869,2.762375351);(133.0500838,1.986493755);(151.0031336,0.6631390619);(161.0449984,1.469671779);(165.0187836,2.126107962);(169.0136983,20.33945387);(193.0136983,0.6407405539);(195.0293483,1.854256269);(211.0242629,1.466135815);(223.0242629,0.3910875154);(227.0191776,0.898369453);(231.0504777,0.3734129933);(241.0348276,0.6744468168);(257.0297422,0.371503439);(269.0661278,2.626264317);(271.0453923,0.4184129038);(287.0766924,8.695641458);(301.055957,1.574238772);(313.055957,6.802408075);(331.0665217,31.52666334)
Predicted LC-MS/MSNot AvailableNegativemedView Spectrum(43.01838972,2.441056257);(45.03403978,0.8873282792);(59.01330434,1.331623131);(73.0289544,2.754946661);(95.01330434,0.8514733806);(97.0289544,1.156567894);(101.023869,0.7575023985);(103.0395191,1.204883867);(109.0289544,1.71614069);(111.008219,1.02649351);(123.008219,10.21488723);(125.023869,13.91906016);(131.0344337,0.8412962037);(133.0500838,1.212728812);(141.0187836,1.940190722);(151.0031336,1.496381434);(153.0187836,1.129114276);(161.0449984,1.457951128);(169.0136983,26.85080906);(183.0293483,1.215190586);(197.0449984,0.9602640241);(211.0242629,1.287683712);(227.0191776,0.9562549012);(257.0661278,1.222388299);(269.0661278,5.061941541);(283.0453923,0.7645376079);(287.0766924,4.900666693);(301.055957,1.482582656);(313.055957,3.695809537);(313.055957,1.04926613);(331.0665217,4.212979208)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(41.00273965,3.287493589);(43.01838972,6.453764896);(44.99765427,1.617042847);(45.03403978,1.708502145);(55.01838972,0.495655441);(56.99765427,1.227929457);(59.01330434,4.028045714);(68.99765427,0.4110697047);(71.01330434,1.684105744);(73.0289544,1.908220418);(89.02386902,0.9805177011);(95.01330434,0.7134480727);(96.99256889,1.625803626);(99.00821896,0.6890650522);(103.0395191,0.4381366464);(111.008219,2.466275408);(123.008219,13.54711274);(124.9874835,0.7724369043);(125.023869,20.97653633);(127.0031336,0.7181562108);(131.0344337,0.9444190479);(136.9874835,1.294400014);(139.0031336,1.755967036);(143.0344337,0.4409420077);(151.0031336,4.547851407);(166.9980482,3.042357007);(167.0344337,0.6073794444);(169.0136983,20.29281927);(209.0086129,0.5069905528);(239.0191776,0.3934679984);(241.0348276,0.4240875717)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(125.02332,13.48);(127.03897,8.3);(127.03897,8.3);(153.01824,100.0);(153.01824,100.0);(155.03389,14.52);(155.03389,14.52);(155.03389,14.52);(171.0288,9.29);(171.0288,9.29);(171.0288,9.29);(171.0288,9.29)
Predicted LC-MS/MSNot AvailablePositivemediumView Spectrum(44.99711,9.3);(103.03897,3.27);(103.03897,3.27);(103.03897,3.27);(103.03897,3.27);(125.02332,28.43);(127.03897,24.49);(127.03897,24.49);(129.01824,3.03);(129.01824,3.03);(129.01824,3.03);(133.04954,2.76);(133.04954,2.76);(133.04954,2.76);(143.03389,6.51);(143.03389,6.51);(143.03389,6.51);(143.03389,6.51);(143.03389,6.51);(145.04954,10.73);(145.04954,10.73);(145.04954,10.73);(145.04954,10.73);(145.04954,10.73);(147.06519,5.46);(147.06519,5.46);(147.06519,5.46);(147.06519,5.46);(147.06519,5.46);(153.01824,100.0);(153.01824,100.0);(155.03389,4.59);(155.03389,4.59);(155.03389,4.59);(163.0601,2.97);(163.0601,2.97);(163.0601,2.97);(163.0601,2.97);(163.0601,2.97);(163.0601,2.97);(163.0601,2.97);(171.0288,18.35);(171.0288,18.35);(171.0288,18.35);(171.0288,18.35);(315.07106,4.02);(315.07106,4.02);(315.07106,4.02);(315.07106,4.02);(315.07106,4.02);(315.07106,4.02);(315.07106,4.02);(315.07106,4.02);(315.07106,4.02);(315.07106,4.02);(315.07106,4.02);(315.07106,4.02);(333.08162,2.54);(333.08162,2.54);(333.08162,2.54);(333.08162,2.54);(333.08162,2.54);(333.08162,2.54);(333.08162,2.54);(333.08162,2.54);(333.08162,2.54);(333.08162,2.54)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(45.03349,66.56);(47.04914,22.36);(55.01784,31.44);(57.03349,71.7);(61.02841,80.88);(73.02841,90.39);(73.02841,90.39);(73.02841,90.39);(73.02841,90.39);(75.04406,38.62);(75.04406,38.62);(75.04406,38.62);(75.04406,38.62);(79.03897,19.41);(83.01276,16.2);(83.01276,16.2);(85.02841,55.68);(85.02841,55.68);(85.02841,55.68);(85.02841,55.68);(85.02841,55.68);(87.04406,34.29);(87.04406,34.29);(87.04406,34.29);(87.04406,34.29);(89.05971,48.74);(89.05971,48.74);(89.05971,48.74);(111.04406,13.79);(113.02332,17.03);(113.02332,17.03);(113.02332,17.03);(113.02332,17.03);(125.02332,73.62);(127.03897,22.97);(127.03897,22.97);(129.01824,15.88);(129.01824,15.88);(129.01824,15.88);(137.02332,15.0);(147.06519,38.96);(147.06519,38.96);(147.06519,38.96);(147.06519,38.96);(147.06519,38.96);(153.01824,81.97);(153.01824,81.97);(171.0288,100.0);(171.0288,100.0);(171.0288,100.0);(171.0288,100.0);(183.0288,16.71);(183.0288,16.71);(183.0288,16.71);(245.06558,14.25);(245.06558,14.25);(257.02919,27.71);(257.02919,27.71);(263.07614,20.21);(263.07614,20.21);(273.06049,17.8);(273.06049,17.8);(273.06049,17.8);(273.06049,17.8);(287.03976,19.55);(287.03976,19.55);(289.05541,24.08);(289.05541,24.08);(291.07106,16.78);(291.07106,16.78);(303.07106,14.48);(303.07106,14.48);(303.07106,14.48);(303.07106,14.48)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(109.0295,6.17);(123.00877,9.16);(151.00368,10.08);(151.00368,10.08);(153.01933,10.59);(153.01933,10.59);(153.01933,10.59);(153.01933,10.59);(153.01933,10.59);(155.03498,6.86);(155.03498,6.86);(155.03498,6.86);(155.03498,6.86);(169.01425,11.18);(169.01425,11.18);(169.01425,11.18);(169.01425,11.18);(287.07724,10.65);(287.07724,10.65);(295.04594,12.23);(295.04594,12.23);(295.04594,12.23);(295.04594,12.23);(313.05651,42.62);(313.05651,42.62);(313.05651,42.62);(313.05651,42.62);(313.05651,42.62);(313.05651,42.62);(313.05651,42.62);(313.05651,42.62);(313.05651,42.62);(313.05651,42.62);(331.06707,100.0);(331.06707,100.0);(331.06707,100.0);(331.06707,100.0);(331.06707,100.0);(331.06707,100.0);(331.06707,100.0);(331.06707,100.0);(331.06707,100.0);(331.06707,100.0)
Predicted LC-MS/MSNot AvailableNegativemediumView Spectrum(59.01385,27.78);(71.01385,16.12);(71.01385,16.12);(71.01385,16.12);(87.00877,20.54);(89.02442,18.49);(109.0295,43.54);(123.00877,50.53);(125.02442,36.03);(127.00368,22.6);(127.00368,22.6);(139.00368,21.61);(139.00368,21.61);(139.00368,21.61);(151.00368,21.69);(151.00368,21.69);(153.01933,28.39);(153.01933,28.39);(153.01933,28.39);(153.01933,28.39);(153.01933,28.39);(154.9986,100.0);(161.04555,16.08);(161.04555,16.08);(161.04555,16.08);(161.04555,16.08);(166.9986,15.02);(166.9986,15.02);(166.9986,15.02);(167.03498,17.43);(169.01425,62.31);(169.01425,62.31);(169.01425,62.31);(169.01425,62.31);(183.0299,49.53);(183.0299,49.53);(183.0299,49.53);(209.00916,12.53);(227.01973,15.78);(227.01973,15.78);(227.01973,15.78);(229.03538,19.93);(229.03538,19.93);(231.05103,33.91);(231.05103,33.91);(231.05103,33.91);(233.06668,16.23);(255.05103,14.33);(269.06668,26.06);(269.06668,26.06);(287.07724,15.09);(287.07724,15.09);(289.05651,15.74);(289.05651,15.74);(295.04594,22.19);(295.04594,22.19);(295.04594,22.19);(295.04594,22.19);(313.05651,65.55);(313.05651,65.55);(313.05651,65.55);(313.05651,65.55);(313.05651,65.55);(313.05651,65.55);(313.05651,65.55);(313.05651,65.55);(313.05651,65.55);(313.05651,65.55);(329.05142,13.56);(331.06707,66.82);(331.06707,66.82);(331.06707,66.82);(331.06707,66.82);(331.06707,66.82);(331.06707,66.82);(331.06707,66.82);(331.06707,66.82);(331.06707,66.82);(331.06707,66.82)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(41.00329,44.18);(44.9982,13.74);(59.01385,21.77);(67.01894,79.28);(68.9982,20.77);(71.01385,33.09);(71.01385,33.09);(71.01385,33.09);(96.99312,36.76);(96.99312,36.76);(99.00877,35.66);(99.00877,35.66);(99.00877,35.66);(111.00877,10.69);(123.00877,95.31);(124.98803,16.73);(125.02442,100.0);(141.01933,27.6);(141.01933,27.6);(151.00368,24.53);(151.00368,24.53);(169.01425,26.25);(169.01425,26.25);(169.01425,26.25);(169.01425,26.25);(219.05103,20.83)

Food Sources

No food source information available

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

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