Identification

PhytoHub ID
PHUB001438
Name
4-Methylumbelliferone glucuronide
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
352.295
Monoisotopic Mass
352.079432095
Chemical Formula
C16H16O9
IUPAC Name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(4-methyl-2-oxochromen-7-ylidene)oxy]oxane-2-carboxylic acid
InChI Key
ARQXEQLMMNGFDU-JHZZJYKESA-N
InChI Identifier
InChI=1S/C16H16O9/c1-6-4-10(17)24-9-5-7(2-3-8(6)9)23-16-13(20)11(18)12(19)14(25-16)15(21)22/h2-5,11-14,16,18-20H,1H3,(H,21,22)/t11-,12-,13+,14-,16+/m0/s1
SMILES
[H][C@@]1(OC2=CC3=C(C=C2)C(C)=CC(=O)O3)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O
Structure

Calculated Properties

Solubility (ALOGPS)
5.79e+00 g/l
LogS (ALOGPS)
-1.78
LogP (ALOGPS)
-0.22
Hydrogen Acceptors
8
Hydrogen Donors
4
Rotatable Bond Count
3
Polar Surface Area
142.75
Refractivity
79.8233
Polarizability
32.92892024539294
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.686826769727952
pKa (strongest acidic)
2.9729717846538066
Number of Rings
3
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Metabolite

Family
(Poly)phenol metabolites
Class
Coumarins & Furanocoumarins metabolites
Sub-class
Not Available

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Coumarins and derivatives
Super-class
Phenylpropanoids and polyketides
Sub-class
Coumarin glycosides
Direct Parent Name
Coumarin glycosides
Alternative Parent Names
["1-benzopyrans", "Acetals", "Benzenoids", "Beta hydroxy acids and derivatives", "Carbonyl compounds", "Carboxylic acids", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Lactones", "Monocarboxylic acids and derivatives", "Monosaccharides", "O-glucuronides", "O-glycosyl compounds", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Phenolic glycosides", "Polyols", "Pyranones and derivatives", "Secondary alcohols"]
External Descriptor Annotations
["coumarins", "glycoside"]
Substituent Names
["1-benzopyran", "1-o-glucuronide", "Acetal", "Alcohol", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Beta-hydroxy acid", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Coumarin o-glycoside", "Coumarin-7-o-glycoside", "Glucuronic acid or derivatives", "Glycosyl compound", "Heteroaromatic compound", "Hydrocarbon derivative", "Hydroxy acid", "Lactone", "Monocarboxylic acid or derivatives", "Monosaccharide", "O-glucuronide", "O-glycosyl compound", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Phenolic glycoside", "Polyol", "Pyran", "Pyranone", "Secondary alcohol"]

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks
Predicted GC-MSGC-MSEiNot AvailableView Spectrum(29.00219012,2.932242601);(44.99710422,2.723402882);(56.99710422,1.388942125);(58.00492882,1.087408975);(59.01275342,6.433533772);(60.02057802,1.112087121);(88.01549212,1.416809477);(89.02331672,3.135935077);(90.03114132,1.594047455);(134.0209695,0.7897078074);(174.0311413,0.9053820086);(175.0389659,0.8620287686);(176.0467905,2.447373306);(177.0546151,0.9894950243);(203.03388,0.8734802312);(204.0417046,1.096380342);(217.0495292,1.350193308);(218.0573538,0.9000370472);(232.0366187,0.7950261502);(234.0522679,1.203094455);(246.0522679,1.003700471);(248.0679171,1.137916311);(262.047182,0.8184554091);(264.0628312,1.204753094);(277.0706558,0.9120543997);(307.0812191,1.602173096);(308.0890437,0.8540134102);(321.060484,0.8747014716);(322.0683086,0.8735232853);(334.0683086,2.559957536);(335.0761332,2.444676135)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(103.0515,11.95);(105.0686,35.06);(121.0668,17.73);(131.0483,4.98);(133.0648,16.73);(149.0639,4.98);(177.0546,100.0);(177.0924,4.78);(186.9524,5.58)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(177.0535,100.0);(177.0936,4.73);(353.0811,8.49)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(121.0713,1.92);(133.0595,1.79);(177.0538,100.0)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(177.0542,100.0);(304.0685,1.67)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(177.0541,100.0);(304.0681,1.46)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(177.054,100.0);(178.057,7.91);(353.085,1.6)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(177.053,100.0);(178.057,8.61)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(177.0543,100.0);(304.0681,1.88)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(177.0544,100.0);(304.0679,1.54)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(177.053,100.0);(178.057,7.31);(353.083,43.94);(354.086,6.11)
LC-MS/MSLC-ESI-QFTNegativemediumView Spectrum(98.0091,0.001001);(129.0189,0.01801802);(130.0424,0.002002);(131.0501,0.01601602);(133.0293,0.01301301);(147.0452,0.00800801);(157.0144,0.01201201);(175.0249,0.17917918);(175.0401,1.0);(351.0721,0.17117117)
LC-MS/MSLC-ESI-QTOFPositivelowView Spectrum(177.053,1.0);(177.196,0.0);(178.057,0.07207207);(179.058,0.0);(353.083,0.43843844);(354.086,0.06006006);(355.087,0.001001)
LC-MS/MSLC-ESI-QTOFPositivemediumView Spectrum(121.065,0.003003);(131.048,0.0);(133.064,0.002002);(149.06,0.002002);(176.94,0.0);(177.053,1.0);(177.263,0.0);(178.057,0.08508509);(179.057,0.0)
LC-MS/MSLC-ESI-QTOFPositivelowView Spectrum(121.065,0.0);(133.064,0.0);(149.06,0.0);(176.949,0.0);(177.054,1.0);(178.057,0.07807808);(179.058,0.0);(353.085,0.01501502);(354.087,0.001001)
LC-MS/MSLC-ESI-QTOFPositivehighView Spectrum(103.0515,0.11911912);(105.0686,0.35035035);(121.0668,0.17717718);(131.0483,0.05005005);(133.0648,0.16716717);(149.0639,0.05005005);(177.0546,1.0);(177.0924,0.04804805);(186.9524,0.05605606)
LC-MS/MSLC-ESI-QTOFPositivelowView Spectrum(177.0535,1.0);(177.0936,0.04704705);(353.0811,0.08508509)
LC-MS/MSLC-ESI-QTOFPositivelowView Spectrum(177.054,1.0);(177.094,0.047);(353.081,0.085)
LC-MS/MSLC-ESI-QTOFPositivehighView Spectrum(103.052,0.12);(105.069,0.351);(121.067,0.177);(131.048,0.05);(133.065,0.167);(149.064,0.05);(177.055,1.0);(177.092,0.048);(186.952,0.056)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(68.99765427,0.422712037);(87.00821896,0.6380514634);(99.00821896,0.719156614);(101.023869,0.220840222);(117.0187836,0.8065124849);(119.0344337,0.2340427473);(119.0496898,0.3788658117);(131.0344337,0.2031182749);(147.0293483,0.3410057344);(159.0293483,0.8820884373);(161.0602545,1.312634016);(165.0915547,0.2288907016);(167.1072047,0.2377213252);(175.0242629,0.3234046291);(177.039913,2.448841901);(177.0551691,40.94100383);(181.0864693,0.4649236971);(205.0500838,0.2912509398);(217.0500838,0.1953654005);(247.0606485,0.2059860579);(275.0555631,0.2141809261);(289.0712131,0.2153087771);(291.0504777,0.5326238251);(293.0661278,0.7833176832);(307.0817778,0.7188560373);(309.0974279,0.2386709099);(317.0661278,5.079986824);(327.0716071,0.2856302597);(335.0766924,19.05953763);(335.0766924,0.7011296698);(353.0872571,20.67434114)
Predicted LC-MS/MSNot AvailablePositivemedView Spectrum(43.01838972,0.7058199478);(61.0289544,0.2130691287);(63.04460446,0.2037140012);(87.00821896,0.4080445456);(119.0496898,0.6005205665);(121.0653399,0.2511978699);(131.0344337,0.6466224253);(135.0446045,1.563244214);(151.0395191,0.5461064954);(159.0293483,2.789768743);(161.0602545,1.277137265);(175.0242629,0.2403401668);(177.039913,3.19150541);(177.0551691,72.99575391);(181.0864693,0.2156354776);(217.0500838,0.5150755647);(219.0657338,0.287184737);(221.0813839,0.2280341457);(267.0504777,0.2621345487);(289.0712131,0.5631678088);(291.0868632,0.2893852484);(293.0661278,0.2928865361);(305.0661278,0.2758889887);(307.0817778,1.296900712);(309.0610424,0.2155279087);(309.0974279,0.6658394873);(317.0661278,2.707922098);(323.0766924,0.3159804984);(323.0766924,0.4293569601);(335.0766924,3.819553751);(353.0872571,1.986680841)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(43.01838972,1.950847327);(59.01330434,1.548194664);(67.01838972,2.289050626);(71.01330434,0.5101537631);(73.0289544,0.6150259482);(75.00821896,0.6216790234);(87.00821896,3.835229294);(89.02386902,0.9300732678);(89.03912516,0.5581145171);(91.03951908,0.7798320833);(99.00821896,0.609743927);(101.023869,0.5582671281);(103.0031336,0.7381158062);(105.0187836,0.7558951431);(117.0187836,2.446548886);(119.0344337,0.6843107318);(119.0496898,5.164814385);(131.0344337,1.69912872);(135.0446045,24.99122612);(151.0395191,1.105003716);(159.0293483,2.062949547);(161.0602545,3.882103263);(163.0759046,1.069338134);(167.1072047,0.6071791231);(177.039913,0.5630858932);(177.0551691,36.21939587);(205.0500838,0.9815134247);(217.0500838,0.5042323906);(291.0868632,0.6158480709);(317.0661278,0.537064478);(327.0716071,0.5660347238)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(41.00273965,1.199188017);(44.99765427,0.3798824695);(59.01330434,0.6487100034);(71.01330434,2.061556303);(73.0289544,0.6775476645);(87.00821896,1.334168174);(101.023869,0.5290154878);(103.0031336,1.626259916);(103.0395191,0.4218406015);(115.0031336,0.3884378038);(117.0187836,2.630381604);(133.0136983,0.477563947);(147.0293483,1.947838007);(175.0242629,1.274637638);(175.0395191,25.01414973);(199.0395191,0.3978756219);(217.0500838,1.482226665);(233.0449984,0.9863770752);(247.0606485,0.6429377311);(261.0762985,0.375107988);(263.0919486,0.7098867777);(277.0712131,0.4678253249);(283.0453923,0.5881949167);(289.0712131,2.499513326);(303.0504777,0.6401590905);(305.0661278,4.151897797);(307.0817778,11.58595036);(321.0610424,0.6451960812);(325.055957,0.47926042);(333.0610424,4.08570659);(351.0716071,29.65070687)
Predicted LC-MS/MSNot AvailableNegativemedView Spectrum(41.00273965,0.6729568);(43.01838972,1.761259759);(59.01330434,1.723759492);(71.01330434,0.6064449182);(72.99256889,0.9793459801);(73.0289544,1.7338894);(84.99256889,0.638400856);(87.00821896,2.675117684);(103.0395191,1.723588747);(115.0031336,0.7084009519);(117.0187836,0.9515018076);(131.0344337,0.6576798045);(133.0289544,0.7688955797);(145.0136983,0.6425407135);(147.0293483,1.160681892);(159.0446045,0.911879457);(175.0242629,1.079668422);(175.0395191,52.28102848);(217.0500838,1.302951286);(233.0449984,1.373609341);(247.0606485,0.6519451848);(261.0762985,1.027685323);(263.0919486,1.214873132);(289.0712131,3.352969677);(289.0712131,1.486755971);(305.0661278,3.057664797);(307.0817778,6.272892515);(321.0610424,0.5848081554);(333.0610424,2.716565479);(333.0610424,1.045296562);(351.0716071,4.234941828)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(41.00273965,4.18273648);(43.01838972,4.252026023);(56.99765427,0.9169302047);(59.01330434,2.532749951);(61.0289544,3.532937993);(68.99765427,0.385258555);(71.01330434,1.324187238);(72.99256889,0.4187966562);(73.0289544,1.943190205);(84.99256889,0.5825549646);(87.00821896,1.275988107);(91.03951908,0.3774826026);(101.023869,0.5824491716);(103.0395191,0.403009858);(103.0547752,1.553252915);(109.0289544,0.7531363059);(117.0187836,0.4217954696);(129.0187836,0.3635392808);(131.0344337,2.809144994);(133.0289544,18.25416213);(147.0446045,1.219231852);(149.023869,1.707487145);(159.0446045,1.383037385);(173.0086129,0.40199352);(173.023869,0.3541715673);(173.0602545,0.7420088036);(175.0395191,44.47623316);(215.0344337,1.170066307);(245.0449984,0.4017652392);(261.0762985,0.8758171754);(263.0919486,0.4028587409)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(177.03936,3.39);(177.03936,3.39);(177.03936,3.39);(177.03936,3.39);(177.03936,3.39);(177.03936,3.39);(177.03936,3.39);(177.05462,100.0);(177.05462,100.0);(177.05462,100.0);(177.05462,100.0);(177.05462,100.0);(177.05462,100.0);(177.05462,100.0);(177.05462,100.0);(177.05462,100.0);(307.08123,3.83);(307.08123,3.83);(307.08123,3.83);(307.08123,3.83);(307.08123,3.83);(307.08123,3.83);(307.08123,3.83);(307.08123,3.83);(307.08123,3.83);(307.08123,3.83);(335.07614,6.54);(335.07614,6.54);(335.07614,6.54);(335.07614,6.54);(335.07614,6.54);(335.07614,6.54);(335.07614,6.54);(335.07614,6.54);(335.07614,6.54);(335.07614,6.54);(335.07614,6.54);(335.07614,6.54);(335.07614,6.54);(335.07614,6.54);(335.07614,6.54);(335.07614,6.54);(335.07614,6.54);(335.07614,6.54);(353.08671,21.63);(353.08671,21.63);(353.08671,21.63);(353.08671,21.63);(353.08671,21.63);(353.08671,21.63);(353.08671,21.63);(353.08671,21.63);(353.08671,21.63);(353.08671,21.63);(353.08671,21.63);(353.08671,21.63);(353.08671,21.63);(353.08671,21.63);(353.08671,21.63);(353.08671,21.63)
Predicted LC-MS/MSNot AvailablePositivemediumView Spectrum(89.02332,4.56);(89.02332,4.56);(89.02332,4.56);(117.03349,4.28);(117.03349,4.28);(129.01824,4.09);(131.03389,8.65);(133.06479,7.47);(135.04406,5.66);(135.04406,5.66);(149.05971,13.35);(149.05971,13.35);(159.0288,7.56);(159.0288,7.56);(159.0288,7.56);(159.0288,7.56);(159.04406,9.84);(159.04406,9.84);(159.04406,9.84);(159.04406,9.84);(175.03897,3.31);(175.03897,3.31);(175.03897,3.31);(177.03936,3.92);(177.03936,3.92);(177.03936,3.92);(177.03936,3.92);(177.03936,3.92);(177.03936,3.92);(177.03936,3.92);(177.05462,100.0);(177.05462,100.0);(177.05462,100.0);(177.05462,100.0);(177.05462,100.0);(177.05462,100.0);(177.05462,100.0);(177.05462,100.0);(177.05462,100.0);(181.08592,4.3);(181.08592,4.3);(219.06519,12.5);(219.06519,12.5);(221.08084,4.93);(221.08084,4.93);(263.05501,3.75);(263.05501,3.75);(263.05501,3.75);(263.05501,3.75);(265.07066,4.48);(265.07066,4.48);(265.07066,4.48);(265.07066,4.48);(267.08631,4.95);(267.08631,4.95);(275.05501,3.3);(275.05501,3.3);(275.05501,3.3);(277.07066,3.31);(307.08123,11.25);(307.08123,11.25);(307.08123,11.25);(307.08123,11.25);(307.08123,11.25);(307.08123,11.25);(307.08123,11.25);(307.08123,11.25);(307.08123,11.25);(307.08123,11.25);(325.09179,4.96);(325.09179,4.96);(325.09179,4.96);(325.09179,4.96);(325.09179,4.96);(335.07614,18.27);(335.07614,18.27);(335.07614,18.27);(335.07614,18.27);(335.07614,18.27);(335.07614,18.27);(335.07614,18.27);(335.07614,18.27);(335.07614,18.27);(335.07614,18.27);(335.07614,18.27);(335.07614,18.27);(335.07614,18.27);(335.07614,18.27);(335.07614,18.27);(335.07614,18.27);(335.07614,18.27);(335.07614,18.27);(353.08671,15.35);(353.08671,15.35);(353.08671,15.35);(353.08671,15.35);(353.08671,15.35);(353.08671,15.35);(353.08671,15.35);(353.08671,15.35);(353.08671,15.35);(353.08671,15.35);(353.08671,15.35);(353.08671,15.35);(353.08671,15.35);(353.08671,15.35);(353.08671,15.35);(353.08671,15.35)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(43.01784,16.09);(59.01276,17.76);(59.01276,17.76);(61.02841,6.77);(61.02841,6.77);(73.02841,11.01);(73.02841,11.01);(89.02332,10.2);(89.02332,10.2);(89.02332,10.2);(117.03349,7.39);(117.03349,7.39);(129.01824,16.0);(137.04445,6.67);(159.04406,11.61);(159.04406,11.61);(159.04406,11.61);(159.04406,11.61);(177.05462,100.0);(177.05462,100.0);(177.05462,100.0);(177.05462,100.0);(177.05462,100.0);(177.05462,100.0);(177.05462,100.0);(177.05462,100.0);(177.05462,100.0);(189.05462,15.72);(201.05462,20.05);(203.03389,15.77);(203.03389,15.77);(205.04954,18.26);(207.06519,14.18);(209.08084,7.08);(209.08084,7.08);(217.04954,20.34);(219.06519,10.02);(219.06519,10.02);(221.08084,31.14);(221.08084,31.14);(249.07575,18.74);(249.07575,18.74);(251.0914,10.6);(275.05501,15.51);(275.05501,15.51);(275.05501,15.51);(277.07066,11.77);(281.10196,12.66);(305.06558,6.69);(305.06558,6.69);(305.06558,6.69);(305.06558,6.69);(307.08123,18.08);(307.08123,18.08);(307.08123,18.08);(307.08123,18.08);(307.08123,18.08);(307.08123,18.08);(307.08123,18.08);(307.08123,18.08);(307.08123,18.08);(307.08123,18.08);(309.09688,21.45);(309.09688,21.45);(309.09688,21.45);(309.09688,21.45);(309.09688,21.45);(325.09179,9.09);(325.09179,9.09);(325.09179,9.09);(325.09179,9.09);(325.09179,9.09);(335.07614,7.24);(335.07614,7.24);(335.07614,7.24);(335.07614,7.24);(335.07614,7.24);(335.07614,7.24);(335.07614,7.24);(335.07614,7.24);(335.07614,7.24);(335.07614,7.24);(335.07614,7.24);(335.07614,7.24);(335.07614,7.24);(335.07614,7.24);(335.07614,7.24);(335.07614,7.24);(335.07614,7.24);(335.07614,7.24);(353.08671,9.38);(353.08671,9.38);(353.08671,9.38);(353.08671,9.38);(353.08671,9.38);(353.08671,9.38);(353.08671,9.38);(353.08671,9.38);(353.08671,9.38);(353.08671,9.38);(353.08671,9.38);(353.08671,9.38);(353.08671,9.38);(353.08671,9.38);(353.08671,9.38);(353.08671,9.38)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(175.04007,100.0);(175.04007,100.0);(175.04007,100.0);(175.04007,100.0);(175.04007,100.0);(175.04007,100.0);(351.07216,13.06);(351.07216,13.06);(351.07216,13.06);(351.07216,13.06);(351.07216,13.06);(351.07216,13.06);(351.07216,13.06);(351.07216,13.06);(351.07216,13.06);(351.07216,13.06);(351.07216,13.06);(351.07216,13.06);(351.07216,13.06);(351.07216,13.06);(351.07216,13.06);(351.07216,13.06);(351.07216,13.06)
Predicted LC-MS/MSNot AvailableNegativemediumView Spectrum(59.01385,5.77);(59.01385,5.77);(71.01385,2.57);(71.01385,2.57);(71.01385,2.57);(72.99312,2.29);(75.00877,1.91);(103.04007,1.63);(133.0295,7.07);(133.0295,7.07);(133.0295,7.07);(133.0295,7.07);(159.04515,1.51);(159.04515,1.51);(159.04515,1.51);(159.04515,1.51);(175.04007,100.0);(175.04007,100.0);(175.04007,100.0);(175.04007,100.0);(175.04007,100.0);(175.04007,100.0);(307.08233,5.07);(307.08233,5.07);(307.08233,5.07);(323.07724,2.35);(323.07724,2.35);(323.07724,2.35);(323.07724,2.35);(351.07216,3.63);(351.07216,3.63);(351.07216,3.63);(351.07216,3.63);(351.07216,3.63);(351.07216,3.63);(351.07216,3.63);(351.07216,3.63);(351.07216,3.63);(351.07216,3.63);(351.07216,3.63);(351.07216,3.63);(351.07216,3.63);(351.07216,3.63);(351.07216,3.63);(351.07216,3.63);(351.07216,3.63)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(41.00329,2.71);(56.9982,5.47);(59.01385,18.61);(59.01385,18.61);(65.00329,25.95);(89.02442,2.96);(89.02442,2.96);(109.0295,17.36);(130.9986,2.87);(133.01425,5.18);(133.0295,41.75);(133.0295,41.75);(133.0295,41.75);(133.0295,41.75);(135.04515,5.07);(135.04515,5.07);(135.04515,5.07);(147.04515,42.17);(147.04515,42.17);(147.04515,42.17);(175.04007,100.0);(175.04007,100.0);(175.04007,100.0);(175.04007,100.0);(175.04007,100.0);(175.04007,100.0);(323.07724,3.87);(323.07724,3.87);(323.07724,3.87);(323.07724,3.87)

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

No food source information available of its precursor(s)

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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