Identification

PhytoHub ID
PHUB000591
Name
Coumaric acid-4'-O-glucoside
Systematic Name
Not Available
Synonyms
  • 4-hydroxy-cinnamic acid-4-O-glucoside
  • trans-Coumaric acid glucoside
CAS Number
Not Available
Average Mass
326.301
Monoisotopic Mass
326.10016754
Chemical Formula
C15H18O8
IUPAC Name
(2E)-3-(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoic acid
InChI Key
LJFYQZQUAULRDF-FDGSXQGBSA-N
InChI Identifier
InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(23-10)22-9-4-1-8(2-5-9)3-6-11(17)18/h1-6,10,12-16,19-21H,7H2,(H,17,18)/b6-3+/t10-,12-,13+,14-,15-/m1/s1
SMILES
OC[C@H]1O[C@@H](OC2=CC=C(\C=C\C(O)=O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
Structure

Calculated Properties

Solubility (ALOGPS)
5.08e+00 g/l
LogS (ALOGPS)
-1.81
LogP (ALOGPS)
-0.35
Hydrogen Acceptors
8
Hydrogen Donors
5
Rotatable Bond Count
5
Polar Surface Area
136.68
Refractivity
77.18520000000001
Polarizability
31.93980428791113
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-2.981092343686506
pKa (strongest acidic)
3.531352886083869
Number of Rings
2
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Phenolic acids
Sub-class
Hydroxycinnamic acids

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks
LC-MS/MSLC-ESI-QFTNegativemediumView Spectrum(50.195412,0.00006875);(50.86207,0.00008694);(51.641627,0.00008409);(51.83186,0.0000742);(52.459339,0.00007278);(52.714598,0.00008844);(53.099374,0.00007064);(53.253439,0.00006403);(54.773214,0.000073);(54.860162,0.00006939);(56.802553,0.00007328);(57.003488,0.00007589);(57.151361,0.00007538);(57.272004,0.00007661);(57.342508,0.00007356);(57.436853,0.000059);(58.518301,0.00006686);(58.665391,0.0000603);(59.012449,0.00175314);(59.156023,0.00005922);(59.39738,0.00006636);(59.514521,0.00006489);(59.773448,0.00006369);(60.131538,0.00006885);(60.849876,0.00006856);(61.180246,0.00016172);(61.986917,0.00013057);(62.109738,0.00006495);(62.356979,0.00014699);(62.509048,0.0000831);(62.579114,0.00006313);(63.470654,0.00007088);(63.611105,0.00009003);(64.782989,0.00009216);(64.872441,0.00007181);(65.31601,0.00007241);(65.640389,0.00008306);(65.983656,0.00007704);(67.047013,0.00008404);(67.615376,0.00007886);(68.940501,0.00007261);(68.942266,0.00015103);(71.012414,0.00178432);(71.47449,0.00006918);(71.983142,0.00008628);(72.188342,0.00007182);(73.02811,0.00037912);(73.173608,0.00007214);(73.389162,0.0000791);(73.544365,0.00007474);(74.663294,0.00008503);(75.427212,0.00006704);(76.095271,0.00008899);(76.635554,0.00006933);(78.163561,0.00008916);(78.984509,0.00037319);(79.018011,0.00007898);(79.504393,0.00008649);(80.819107,0.00007219);(81.841605,0.00006714);(82.01196,0.00007349);(83.012455,0.00009624);(83.628207,0.00007905);(85.02814,0.00049733);(85.217272,0.00006481);(85.385587,0.00008297);(85.858754,0.00007998);(87.421757,0.00008222);(88.829804,0.00006487);(89.804807,0.00007553);(90.331993,0.00006421);(93.033285,0.00040284);(95.186928,0.00009306);(95.798096,0.00009658);(95.836698,0.00006912);(96.959006,0.00013799);(99.442217,0.00007558);(101.023011,0.00054217);(101.19622,0.00007283);(103.128318,0.00008248);(105.034381,0.00010789);(105.814352,0.00007226);(107.460289,0.00008538);(107.463173,0.00007753);(108.73711,0.00008045);(109.251557,0.00009232);(110.885018,0.0000658);(113.023162,0.00007448);(114.244436,0.0000759);(115.214111,0.00007004);(115.277219,0.00007829);(117.033324,0.00096335);(118.041037,0.00062694);(119.041086,0.00267523);(119.048972,1.0);(119.294516,0.00007215);(119.533815,0.00008001);(119.640865,0.00007231);(120.052316,0.08013257);(121.028305,0.00110541);(121.055539,0.00045561);(122.707637,0.00007331);(129.310309,0.0000701);(133.064798,0.00064705);(133.225527,0.00010393);(136.68044,0.00007042);(140.135992,0.00007212);(140.15464,0.00007444);(140.64774,0.00011632);(141.070243,0.00016323);(145.028543,0.00025382);(146.925469,0.00008679);(147.044117,0.00060781);(148.370447,0.00007439);(150.867038,0.00007098);(154.228371,0.00007667);(155.246082,0.00007405);(158.044806,0.00006873);(158.109716,0.00007875);(158.675845,0.00006831);(159.576872,0.00007556);(161.059713,0.00041293);(162.031224,0.00079684);(163.026716,0.00163155);(163.03897,0.91788863);(163.568646,0.00008035);(164.04238,0.08456497);(165.044194,0.00294585);(166.517208,0.00006391);(167.135837,0.00008233);(168.100835,0.00007393);(172.174332,0.00008787);(175.384106,0.00007714);(176.046841,0.00064623);(183.011106,0.00519453);(184.019355,0.00057081);(184.653313,0.00009926);(185.021666,0.00016992);(185.059671,0.00007734);(187.59899,0.00007262);(188.083046,0.00008291);(188.639464,0.00007351);(190.69246,0.00006817);(192.191409,0.00007626);(195.324546,0.00007715);(197.027003,0.00567215);(198.035005,0.00325799);(199.801575,0.00007624);(205.049554,0.00126377);(205.779196,0.00006931);(206.943781,0.00007686);(210.04972,0.00008186);(211.043593,0.00018132);(212.050708,0.00007412);(213.160839,0.00007214);(214.925558,0.00176565);(214.932366,0.00146872);(214.938742,0.00154078);(214.951722,0.00044918);(216.765886,0.0001065);(221.550914,0.00009521);(229.41125,0.00007332);(230.024631,0.00035199);(230.116473,0.00008115);(234.449105,0.00008899);(240.948339,0.00009157);(242.0058,0.00010884);(250.558808,0.00008114);(251.743487,0.00009172);(251.952327,0.00009691);(259.149858,0.00008168);(264.121506,0.00008419);(269.8762,0.00009065);(274.018262,0.00009356);(282.157772,0.00008589);(287.041492,0.00007941);(289.437155,0.00007392);(310.993527,0.00008218);(323.168336,0.00358559);(323.188324,0.00020908);(324.172348,0.00042816);(325.184138,0.54922067);(325.311026,0.00188948);(326.187451,0.10548884);(327.180648,0.00912104)
LC-MS/MSLC-ESI-QFTNegativehighView Spectrum(50.007142,0.00009961);(50.447754,0.00007529);(50.651742,0.00006803);(50.663144,0.00007755);(52.397,0.00012612);(52.517165,0.00007328);(53.598323,0.000064);(55.656323,0.00009303);(55.883403,0.00006943);(56.177726,0.00009019);(56.874686,0.00011417);(58.418193,0.00006418);(59.012457,0.0011321);(59.807184,0.00009082);(60.028569,0.00007047);(60.135083,0.00006444);(60.950475,0.00005952);(61.18031,0.00016787);(61.448916,0.00009045);(61.988725,0.0000599);(62.257604,0.00006966);(62.355598,0.00014165);(63.337551,0.00009561);(64.417412,0.00007232);(65.273937,0.00007722);(65.494076,0.00008825);(65.589268,0.00007212);(66.242878,0.00006574);(66.73158,0.00008138);(67.62462,0.00007362);(68.292951,0.00008855);(69.912896,0.00008203);(70.092098,0.00008652);(70.199677,0.00008236);(70.361907,0.0000674);(70.370952,0.000091);(70.395488,0.00008351);(71.012397,0.0011034);(72.89213,0.00008362);(73.429348,0.0000901);(74.978079,0.00008875);(75.578732,0.00008293);(76.257614,0.00019993);(78.997604,0.00008825);(79.956038,0.00044137);(81.205885,0.00010981);(81.338305,0.00008207);(81.720383,0.00008724);(82.186607,0.0000932);(82.958454,0.0001003);(85.028234,0.00008481);(86.719371,0.00007699);(87.806006,0.00007334);(89.850772,0.00010611);(91.196677,0.00015249);(91.904566,0.00008954);(93.033181,0.00120052);(95.727444,0.00007067);(95.771008,0.00008704);(96.958866,0.00016669);(98.297966,0.00009504);(99.172826,0.00007512);(101.023029,0.00011171);(103.221223,0.0000761);(105.432656,0.00007818);(107.555985,0.00008248);(110.106741,0.00009525);(114.797464,0.00008515);(115.228878,0.00008265);(116.658456,0.00009153);(117.033301,0.00095566);(117.723372,0.00010074);(118.04113,0.00022558);(118.692091,0.0002101);(119.026498,0.00328653);(119.041032,0.00108635);(119.048969,1.0);(119.073499,0.00451231);(119.40644,0.00034205);(120.052307,0.08143427);(121.028304,0.00105782);(121.05554,0.00049945);(121.385346,0.00008845);(124.340341,0.00008528);(124.373739,0.00009673);(124.397352,0.00007882);(126.384996,0.00010237);(126.624626,0.00008856);(126.629943,0.00008865);(127.484295,0.00010744);(128.491751,0.00008484);(128.705287,0.00010994);(129.902739,0.00010386);(131.830823,0.00009538);(133.065014,0.00016825);(134.509316,0.0001003);(135.974007,0.00008479);(135.979899,0.00007847);(136.73953,0.00011138);(141.135642,0.00010424);(145.063708,0.00009207);(146.870228,0.00007295);(147.044123,0.00028235);(148.46474,0.00008717);(150.070283,0.00007785);(150.797315,0.00008639);(152.05604,0.00008013);(156.34748,0.00007861);(159.043889,0.00007334);(159.880199,0.00009044);(162.999613,0.00025737);(163.038981,0.22235334);(163.07704,0.000385);(163.129634,0.00007003);(163.216998,0.00007894);(164.042377,0.02079805);(165.043706,0.00016424);(165.986137,0.00008091);(169.118839,0.00006464);(170.003311,0.00060461);(171.518504,0.00007693);(177.343437,0.00009326);(183.011295,0.0311117);(184.000134,0.00009662);(184.019751,0.00625657);(185.007224,0.00008254);(185.021966,0.00025149);(185.325841,0.00006994);(186.184913,0.00011034);(187.667016,0.00008642);(195.360845,0.00009394);(197.027096,0.03435142);(198.035199,0.01749497);(198.358121,0.00006989);(199.038186,0.000802);(202.859126,0.00008923);(208.688772,0.00008317);(209.909951,0.00007961);(211.042727,0.0008632);(211.336988,0.00008617);(211.356347,0.00010951);(212.050797,0.00107165);(214.917636,0.00047441);(214.929395,0.00374082);(216.009393,0.00053051);(218.209697,0.00009592);(222.295121,0.00010241);(224.977241,0.0000944);(225.058725,0.0001197);(226.065591,0.0000938);(227.113909,0.0000781);(227.687642,0.00008055);(230.024956,0.00575578);(230.95975,0.00010744);(239.074653,0.00057069);(241.782968,0.00009763);(245.381465,0.0000999);(253.089515,0.00012209);(255.630184,0.00010571);(258.057968,0.00009716);(261.223057,0.00024217);(271.245451,0.00008997);(282.208099,0.00010732);(283.228355,0.00006958);(299.828308,0.00012289);(315.421556,0.00007779);(320.670922,0.00010221);(323.168322,0.00089427);(325.184148,0.26826817);(326.187481,0.05133822);(327.18054,0.00388637)
LC-MS/MSLC-ESI-QFTNegativehighView Spectrum(50.112052,0.00005296);(51.118477,0.00005485);(52.162579,0.00008367);(53.0055,0.0000612);(53.528459,0.00006789);(53.713733,0.00005891);(54.250292,0.00006663);(55.017486,0.00010878);(55.296272,0.00006999);(55.394138,0.0000575);(55.42143,0.00005554);(55.738396,0.00007959);(56.693691,0.00007225);(56.925753,0.0000662);(57.525146,0.00006322);(57.690608,0.00006166);(59.012448,0.00176995);(59.299923,0.00005402);(61.069691,0.00006843);(61.68422,0.00008032);(61.840471,0.0000572);(61.980562,0.00027557);(62.925479,0.00006253);(63.96107,0.00006016);(63.993638,0.00007163);(64.052521,0.0000592);(65.038223,0.00006935);(66.243806,0.00006352);(68.124334,0.00010507);(69.97099,0.00011277);(71.012422,0.00104109);(71.697611,0.00006059);(71.997038,0.00006549);(72.28339,0.00006937);(73.028112,0.00008933);(73.94762,0.00009188);(74.280667,0.00006421);(75.439504,0.00007098);(75.566071,0.00009454);(75.979671,0.00006435);(76.58697,0.00008443);(77.438794,0.00006658);(77.875754,0.00006496);(77.938946,0.00007111);(78.18259,0.00005621);(78.399408,0.00008284);(78.851883,0.00006325);(78.984612,0.00009206);(79.63355,0.00005841);(79.955914,0.00599035);(80.504296,0.00007666);(80.709861,0.00009582);(80.96395,0.00011269);(83.807504,0.00006384);(84.721465,0.00007782);(85.213906,0.00006675);(86.192901,0.00007532);(86.249418,0.00006748);(86.969117,0.00006666);(87.189396,0.00005985);(88.605482,0.00006755);(89.424263,0.00006166);(91.053913,0.0024767);(92.724447,0.00006572);(93.033299,0.01174104);(93.62451,0.00006274);(94.036471,0.00005899);(94.970231,0.00005665);(95.799279,0.00006924);(96.260138,0.0000881);(96.93962,0.00006192);(96.958756,0.0002834);(97.580293,0.00006764);(98.244483,0.00006351);(98.809986,0.00007113);(100.298295,0.00007364);(101.225273,0.00006246);(101.281643,0.00006419);(104.025301,0.00023297);(106.671502,0.00007067);(109.132551,0.00007002);(109.890091,0.00008503);(110.232622,0.00008801);(112.390229,0.00005565);(115.169615,0.00006507);(117.033343,0.0061599);(118.04125,0.00007837);(118.370159,0.00005517);(118.691901,0.0003447);(119.024778,0.00442002);(119.041053,0.00170895);(119.048971,1.0);(119.071701,0.0027384);(119.101696,0.00006292);(119.407028,0.00039087);(120.027564,0.00005882);(120.052307,0.0832054);(121.028371,0.00030554);(121.05579,0.00051318);(121.226901,0.00007442);(123.379036,0.00007921);(124.438583,0.0000814);(127.413888,0.00008244);(133.064793,0.00175991);(134.635562,0.000069);(139.430764,0.00007309);(140.239829,0.00008975);(142.25544,0.00007658);(144.819399,0.00008408);(145.028848,0.00006618);(148.300658,0.00005804);(154.526839,0.0000891);(156.106299,0.00008538);(156.753059,0.00009282);(157.61571,0.00008347);(159.576655,0.00006647);(161.107122,0.00006748);(161.225291,0.00007337);(163.039009,0.01084698);(163.465932,0.0000559);(164.042427,0.0003746);(165.508955,0.00006982);(169.447234,0.00010646);(170.003434,0.00369811);(172.054383,0.0000615);(172.916762,0.00006718);(182.968238,0.00012464);(183.011316,0.1088188);(183.057762,0.0000829);(184.018875,0.00578266);(184.643962,0.00005904);(185.007081,0.00135981);(185.022,0.00019274);(187.524409,0.00005828);(187.892019,0.00005483);(197.027127,0.1540975);(198.034662,0.01601143);(199.02291,0.00248727);(199.038691,0.00056363);(203.305675,0.00006106);(211.042918,0.00664963);(212.046467,0.00014976);(216.009132,0.00099988);(219.894245,0.00058158);(225.058692,0.00193634);(229.717734,0.00007743);(230.025059,0.0065953);(234.526793,0.00006645);(235.567953,0.00008913);(235.841907,0.00006888);(236.965126,0.00008601);(239.074485,0.00172913);(242.114798,0.00008484);(246.677837,0.00006972);(253.090337,0.00075392);(261.177889,0.0000792);(267.106089,0.00056049);(274.482278,0.00006562);(281.121859,0.00039851);(290.791417,0.00006911);(293.179634,0.00007414);(295.137274,0.00027206);(297.807417,0.00006936);(298.044886,0.0000799);(300.087835,0.00008996);(305.33277,0.00006313);(306.229068,0.00009066);(307.50594,0.00009535);(318.441541,0.00006488);(325.184242,0.01786883);(326.18747,0.00335698);(329.881407,0.00009)
LC-MS/MSLC-ESI-QFTPositivemediumView 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LC-MS/MSLC-ESI-QFTPositivehighView 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LC-MS/MSLC-ESI-QFTPositivehighView Spectrum(50.015939,0.00239287);(51.023724,0.00808396);(51.94075,0.00165536);(52.862512,0.00053672);(53.002981,0.02452784);(53.039342,0.11620203);(53.998209,0.0011238);(54.122158,0.00104269);(54.689878,0.00125877);(55.018593,0.11837592);(55.054983,0.41930528);(55.056416,0.0050257);(55.935148,0.00439319);(55.995768,0.00059649);(56.050272,0.01803292);(56.058314,0.0137919);(56.618508,0.00140726);(56.860978,0.00101379);(56.965515,0.09120505);(57.034245,0.08476062);(57.035594,0.00084612);(57.070624,0.30614697);(57.657047,0.0005712);(57.935539,0.02370174);(58.065871,0.08641436);(58.073988,0.01433669);(58.356417,0.00065436);(58.933403,0.00323775);(59.049869,0.08062739);(59.061142,0.00294551);(59.130542,0.00102096);(59.930965,0.00423722);(59.94116,0.00426376);(59.967168,0.00055581);(60.005792,0.00069308);(60.045213,0.00067949);(60.081483,0.00303923);(60.119039,0.00078478);(61.011376,0.24511463);(61.013081,0.00286615);(61.029163,0.00469629);(61.354893,0.00048047);(62.019182,0.43877096);(62.052204,0.00108536);(62.06074,0.00104045);(62.290229,0.00050022);(62.304206,0.00130534);(62.982456,0.00194154);(62.990599,0.00153815);(63.022531,0.00269724);(63.027058,0.00665871);(63.879228,0.00128791);(63.998445,0.01081867);(64.007073,0.00078123);(65.039289,0.0452453);(66.047163,0.00087342);(67.054911,0.47652845);(67.935615,0.00194069);(68.050212,0.00481146);(68.058259,0.01837798);(68.387438,0.00087712);(68.749755,0.00178977);(68.997766,0.01165108);(69.034156,0.05654029);(69.07051,0.30074603);(70.029439,0.00060086);(70.063827,0.00073673);(70.065806,0.03899767);(70.073924,0.00794834);(70.739313,0.0014964);(70.981121,0.00055106);(71.013451,0.00244515);(71.049766,0.08998566);(71.061229,0.00099149);(71.086136,0.06666576);(72.045095,0.02290195);(72.053125,0.00065398);(72.081438,0.00607164);(72.937859,0.00133936);(73.029035,0.09200928);(73.06544,0.02006875);(73.586291,0.00047554);(73.956852,0.00168255);(74.060567,0.00055381);(74.097083,0.00472983);(75.044818,0.00157245);(75.946158,0.00176415);(76.07634,0.00285107);(76.427606,0.00154968);(77.039194,0.02276277);(79.021769,0.10774558);(79.054774,0.32705928);(80.05003,0.00262017);(80.058157,0.01507312);(81.03404,0.03867559);(81.045206,0.00843815);(81.070404,0.54179244);(81.540773,0.00061024);(82.065692,0.01097852);(82.073802,0.03301362);(83.049684,0.13269853);(83.060945,0.00508642);(83.086034,0.12331755);(84.044968,0.00491459);(84.081352,0.01057492);(85.028918,0.07662709);(85.065284,0.06253716);(85.101698,0.01227306);(85.945985,0.03046714);(86.060609,0.0061748);(86.096921,0.01479362);(86.365946,0.00154491);(87.044579,0.06847684);(88.076265,0.00217618);(88.438418,0.00057277);(88.467326,0.00106326);(88.952755,0.00147742);(88.991748,0.00089575);(89.060172,0.2472732);(90.063532,0.00439733);(90.781761,0.00156499);(90.948199,0.00329497);(91.054659,0.39533773);(91.903872,0.00203934);(91.940864,0.0005575);(91.967174,0.00161538);(92.058084,0.01645862);(92.126183,0.00142738);(92.491425,0.00070092);(92.904155,0.00522558);(92.938545,0.01563123);(93.034085,0.00113625);(93.070313,0.33169798);(93.901991,0.01107782);(93.946376,0.00071204);(93.956398,0.0100576);(93.960147,0.00085863);(94.065548,0.00497063);(94.073678,0.01648812);(94.95425,0.00322357);(95.049553,0.25527617);(95.060943,0.00261366);(95.085931,0.42155934);(95.08924,0.00394988);(96.044761,0.00103875);(96.052916,0.00565395);(96.08122,0.00378802);(96.089224,0.02696736);(96.995563,0.00321811);(97.028855,0.016839);(97.040145,0.00189463);(97.065222,0.10126448);(97.101621,0.0316497);(97.92804,0.00177008);(98.060429,0.00358367);(98.096889,0.00558295);(98.97577,0.01343615);(98.984525,0.00751103);(99.044369,0.02254391);(99.080777,0.00707598);(100.076074,0.01086112);(100.112426,0.00182397);(100.686846,0.00129135);(101.00371,0.00190981);(101.060067,0.01305079);(101.099449,0.00090037);(102.948523,0.00260667);(103.039347,0.00908472);(103.054548,0.01730453);(103.633393,0.00162741);(103.956364,0.03610639);(105.033825,0.00955307);(105.045046,0.04625868);(105.070218,0.21996808);(106.065613,0.00099478);(106.073606,0.00862305);(106.755203,0.0005546);(107.049467,0.04620545);(107.060891,0.00094532);(107.085819,0.16947954);(107.666604,0.00168172);(107.808117,0.00118333);(108.08105,0.00629348);(108.089241,0.00651792);(109.028769,0.00594594);(109.065058,0.07400176);(109.101468,0.11733928);(110.060351,0.00580629);(110.071693,0.00184285);(110.096779,0.00201547);(110.104743,0.00168896);(110.939369,0.0040445);(110.948959,0.02003857);(111.04435,0.07013937);(111.080683,0.04159408);(111.57058,0.00069992);(111.912619,0.0018846);(112.866225,0.00150387);(113.059896,0.00845498);(115.03945,0.00070318);(115.054558,0.01432586);(116.062359,0.00190734);(116.107298,0.0041495);(116.986063,0.01822369);(117.070157,0.05964698);(117.935368,0.00534672);(118.065452,0.00151704);(118.607079,0.00206665);(118.930451,0.00119553);(118.938831,0.00066394);(118.943217,0.06137665);(118.979898,0.0005734);(119.049295,0.27712969);(119.085733,0.12966827);(119.943402,0.0018141);(119.951103,0.04081509);(120.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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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