precursor

Showing entry for Delphinidin 3-O-glucoside

Identification

PhytoHub ID
PHUB001620
Name
Delphinidin 3-O-glucoside
Systematic Name
Not Available
Synonyms
  • 5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenium-3-yl β-D-glucopyranoside
  • Delphinidin 3-glucoside
  • Delphinidin 3-glycosides; 3-O-β-D-Glucopyranoside
  • delphinidin 3-O-β-D-glucoside
  • Myrtillin
CAS Number
50986-17-9
Average Mass
465.386
Monoisotopic Mass
465.102752536
Chemical Formula
C21H21O12
IUPAC Name
5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-1lambda4-chromen-1-ylium
InChI Key
XENHPQQLDPAYIJ-PEVLUNPASA-O
InChI Identifier
InChI=1S/C21H20O12/c22-6-15-17(28)18(29)19(30)21(33-15)32-14-5-9-10(24)3-8(23)4-13(9)31-20(14)7-1-11(25)16(27)12(26)2-7/h1-5,15,17-19,21-22,28-30H,6H2,(H4-,23,24,25,26,27)/p+1/t15-,17-,18+,19-,21-/m1/s1
SMILES
OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
8.54e-01 g/l
LogS (ALOGPS)
-2.77
LogP (ALOGPS)
0.93
Hydrogen Acceptors
12
Hydrogen Donors
9
Rotatable Bond Count
4
Polar Surface Area
213.67
Refractivity
118.23839999999997
Polarizability
43.721162140252005
Formal Charge
1
Physiological Charge
-1
pKa (strongest basic)
-3.648395411034516
pKa (strongest acidic)
6.366609768744095
Number of Rings
4
Rule of Five
No
Bioavailability
No
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Flavonoids
Sub-class
Anthocyanins

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Flavonoids
Super-class
Phenylpropanoids and polyketides
Sub-class
Flavonoid glycosides
Direct Parent Name
Anthocyanidin-3-O-glycosides
Alternative Parent Names
["1-benzopyrans", "1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "3'-hydroxyflavonoids", "4'-hydroxyflavonoids", "5-hydroxyflavonoids", "7-hydroxyflavonoids", "Acetals", "Anthocyanidins", "Benzene and substituted derivatives", "Flavonoid-3-O-glycosides", "Heteroaromatic compounds", "Hexoses", "Hydrocarbon derivatives", "O-glycosyl compounds", "Organic cations", "Oxacyclic compounds", "Oxanes", "Polyols", "Primary alcohols", "Pyrogallols and derivatives", "Secondary alcohols"]
External Descriptor Annotations
["Anthocyanidins", "Anthocyanidins and anthocyanins", "anthocyanin cation", "beta-D-glucoside"]
Substituent Names
["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "3'-hydroxyflavonoid", "4'-hydroxyflavonoid", "5-hydroxyflavonoid", "7-hydroxyflavonoid", "Acetal", "Alcohol", "Anthocyanidin", "Anthocyanidin-3-o-glycoside", "Aromatic heteropolycyclic compound", "Benzenetriol", "Benzenoid", "Benzopyran", "Flavonoid-3-o-glycoside", "Glycosyl compound", "Heteroaromatic compound", "Hexose monosaccharide", "Hydrocarbon derivative", "Hydroxyflavonoid", "Monocyclic benzene moiety", "Monosaccharide", "O-glycosyl compound", "Organic cation", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Phenol", "Polyol", "Primary alcohol", "Pyrogallol derivative", "Secondary alcohol"]

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(29.00219012,0.8400095553);(41.00219012,1.680143225);(43.01783932,1.542700609);(56.99710422,1.021642587);(58.00492882,1.229863207);(59.01275342,1.427973716);(71.01275342,1.509193226);(72.02057802,1.614969322);(73.02840262,2.865446406);(87.00766752,1.32941253);(88.01549212,1.461504242);(89.02331672,2.371455551);(101.0233167,1.025975342);(102.0311413,2.461344867);(103.0389659,1.537859418);(118.0260554,0.9623590887);(119.03388,1.562145676);(132.0417046,0.9550025492);(133.0495292,2.640093767);(161.0444433,1.518772392);(162.0522679,1.487092702);(301.0342715,0.8955168489);(302.0420961,1.373474076);(373.0553981,1.729723085);(374.0632227,1.437759505);(403.0659614,2.2516438);(404.073786,1.311951831);(433.0765247,3.035578647);(434.0843493,1.291736095);(446.0843493,3.156766646);(447.0921739,3.223109077)
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(58.00492882,0.8251095744);(59.01275342,1.282336598);(71.03115062,0.7836065251);(73.04679982,2.501908713);(87.00766752,0.8893466207);(88.01549212,0.9144743534);(89.02331672,1.525924293);(89.04171392,1.906692214);(115.0573631,1.376118897);(131.0522772,1.006856142);(144.0601018,0.8468696427);(145.0679264,0.8659644433);(160.0550159,0.9641021722);(161.0628405,1.168477234);(173.0628405,0.834965947);(174.0706651,1.186090988);(175.0784897,1.297579557);(191.0734038,1.137694022);(205.089053,1.317372612);(233.0839671,1.116708008);(234.0917917,1.093420348);(446.1211437,0.8974013874);(577.1555723,1.088542381);(607.1661356,0.9341587065);(608.1739602,0.8778337015);(662.2029207,1.565597922);(663.2107453,1.648159464);(664.2129911,0.8212700446);(665.1900102,6.784827414);(666.1922296,3.305406434);(667.1912838,1.617043265)
Predicted GC-MSGC-MSEiNot AvailableView Spectrum(29.00219012,0.8400095553);(41.00219012,1.680143225);(43.01783932,1.542700609);(56.99710422,1.021642587);(58.00492882,1.229863207);(59.01275342,1.427973716);(71.01275342,1.509193226);(72.02057802,1.614969322);(73.02840262,2.865446406);(87.00766752,1.32941253);(88.01549212,1.461504242);(89.02331672,2.371455551);(101.0233167,1.025975342);(102.0311413,2.461344867);(103.0389659,1.537859418);(118.0260554,0.9623590887);(119.03388,1.562145676);(132.0417046,0.9550025492);(133.0495292,2.640093767);(161.0444433,1.518772392);(162.0522679,1.487092702);(301.0342715,0.8955168489);(302.0420961,1.373474076);(373.0553981,1.729723085);(374.0632227,1.437759505);(403.0659614,2.2516438);(404.073786,1.311951831);(433.0765247,3.035578647);(434.0843493,1.291736095);(446.0843493,3.156766646);(447.0921739,3.223109077)
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(29.00219012,0.710993985);(43.01783932,1.304138777);(59.01275342,1.267939469);(71.01275342,1.250820715);(72.02057802,1.40127493);(73.02840262,1.903652265);(73.04679982,0.883446052);(87.00766752,0.6773650961);(89.02331672,0.8637582425);(129.036628,1.603473359);(131.0522772,2.887503236);(174.0706651,0.8802911514);(175.0784897,0.802211458);(201.0761518,0.9704750935);(202.0839764,0.7152845144);(203.091801,2.164392517);(232.0945397,0.977474918);(233.1023643,2.395877817);(305.1234909,0.8181677384);(374.0816199,0.6770304357);(487.1238824,0.7367056348);(488.131707,0.7136615395);(591.1712215,1.206510838);(607.1661356,0.9280677654);(608.1739602,0.9323563592);(649.1950961,1.322484841);(662.2029207,0.7168350443);(663.2107453,0.7969600755);(665.1900102,6.989167572);(666.1922296,3.404956095);(667.1912838,1.665744117)
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(29.00219012,0.6677226276);(43.01783932,1.2242498);(59.01275342,1.190772203);(71.01275342,1.174695303);(72.02057802,1.315992818);(73.02840262,1.787795283);(73.04679982,0.829679198);(87.00766752,0.6361404054);(89.02331672,0.8111895958);(89.04171392,1.751223951);(129.036628,1.102697999);(130.0444526,0.6250324233);(131.0522772,2.89400289);(174.0706651,0.8267163057);(175.0784897,0.8766707917);(201.0761518,0.9122591552);(202.0839764,0.6717520338);(203.091801,2.034432666);(232.0945397,0.9179854324);(233.1023643,2.251579517);(305.1234909,0.7683737467);(663.2107453,1.005125849);(679.2056594,1.068734333);(680.213484,1.100603509);(721.2346199,1.109432679);(722.2366785,0.6348368047);(735.2502691,0.6686180158);(737.229534,7.817974204);(738.231594,4.476512717);(739.2306297,2.468405234);(740.2313987,0.872340613)
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(43.01783932,1.333054332);(59.01275342,1.190732174);(71.03115062,0.6955524711);(73.04679982,1.149274217);(145.0679264,1.471232516);(161.0628405,1.296143995);(203.091801,4.256483128);(204.0932298,0.8275460269);(245.1023643,0.6525905362);(246.1101889,0.5975098842);(247.1180135,0.8069181193);(305.1418881,1.686902322);(349.1681006,1.579767584);(374.0816199,0.8807483171);(377.1630147,0.952132163);(378.1708393,0.5957005745);(547.145009,0.6393881115);(662.2029207,0.7832560202);(663.2107453,1.97701633);(664.2129911,0.9851378616);(679.2056594,1.396346858);(680.2079067,0.6963165126);(680.213484,1.336712185);(681.2157325,0.6667790178);(681.2213086,0.7049104039);(721.2346199,1.660662591);(722.2366785,0.9502602123);(737.229534,10.82948229);(738.231594,6.200879398);(739.2306297,3.41924264);(740.2313987,1.208368942)
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(29.00219012,0.7125642044);(43.01783932,1.307038949);(59.01275342,1.270739694);(71.01275342,1.253583134);(72.02057802,1.404369624);(73.02840262,1.907856452);(73.04679982,0.8853971293);(87.00766752,0.6788610467);(89.02331672,0.8656658395);(89.04171392,1.868829136);(129.036628,1.175645237);(130.0444526,0.6670070971);(131.0522772,3.084370118);(174.0706651,0.8822352611);(175.0784897,0.9392438494);(201.0761518,0.9725856855);(202.0839764,0.7168642094);(203.091801,2.169104439);(232.0945397,0.9796336566);(233.1023643,2.40111062);(305.1234909,0.8199746495);(663.2107453,1.072626074);(679.2056594,0.830077587);(680.213484,0.8339140002);(721.2346199,1.183937733);(722.2366785,0.6774699014);(735.2502691,0.7135197233);(737.229534,6.257248525);(738.231594,3.582853034);(739.2306297,1.975630081);(740.2313987,0.6981926356)
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(29.00219012,0.6788234745);(43.01783932,1.244738526);(59.01275342,1.210568716);(71.01275342,1.194224539);(72.02057802,1.337871116);(73.02840262,1.817517268);(73.04679982,0.8434725627);(87.00766752,0.6467161998);(89.02331672,0.824675572);(89.04171392,1.780337939);(129.036628,1.120768761);(130.0444526,0.6354235482);(131.0522772,2.941173442);(174.0706651,0.8404604125);(175.0784897,0.8921204957);(201.0761518,0.9272037201);(202.0839764,0.6829198693);(203.091801,2.067793088);(232.0945397,0.9332468827);(233.1023643,2.288615427);(305.1234909,0.7811479121);(663.2107453,1.021836003);(679.2056594,1.086501974);(680.213484,1.118900974);(721.2346199,1.127876928);(722.2366785,0.6453909268);(735.2502691,0.6797337484);(737.229534,7.947947536);(738.231594,4.550934461);(739.2306297,2.509442316);(740.2313987,0.8868432211)
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(43.01783932,1.264715352);(59.01275342,1.130189135);(71.03115062,0.6601869527);(73.04679982,1.090839116);(145.0679264,1.396427375);(161.0628405,1.230241269);(203.091801,3.393213824);(204.0932298,0.6597090917);(245.1023643,0.6194094268);(247.1180135,0.7638782214);(263.1129276,1.023923381);(305.1418881,1.599353398);(349.1681006,1.499443954);(377.1630147,0.9037207938);(446.1211437,0.7471695234);(734.2424445,0.6641278675);(735.2502691,1.791048518);(736.2523548,1.045455566);(737.2514316,0.5732423039);(751.2451832,1.525704221);(752.2472702,0.8911430479);(752.2530078,1.508348919);(753.2550959,0.8812323387);(753.2608324,0.7629387284);(793.2741437,1.39988901);(794.2760845,0.9206142226);(809.2690578,11.41019244);(810.2709999,7.508005066);(811.2700696,4.569016885);(812.2706514,1.828314451);(813.2702251,0.6466374012)
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(29.00219012,0.6796758581);(43.01783932,1.246311935);(59.01275342,1.212088801);(71.01275342,1.1957241);(72.02057802,1.339551051);(73.02840262,1.819799484);(73.04679982,0.8445316925);(87.00766752,0.6475282671);(89.02331672,0.8257110989);(89.04171392,1.78257347);(130.0444526,0.6362214355);(131.0522772,2.24401763);(173.0628405,0.8905198388);(174.0706651,0.8415157601);(175.0784897,0.8933079186);(191.0734038,1.12327319);(201.0761518,0.9283509641);(202.0839764,0.6837773967);(203.091801,2.070354097);(232.0945397,0.9344187402);(233.1023643,2.291458744);(305.1234909,0.7821287823);(735.2502691,0.9139817712);(751.2451832,0.9718670274);(752.2530078,1.000848635);(793.2741437,1.002955968);(794.2760845,0.6595776677);(809.2690578,7.067050672);(810.2709999,4.650180311);(811.2700696,2.829879865);(812.2706514,1.132390267)
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(29.00219012,0.6504505108);(43.01783932,1.192379119);(59.01275342,1.159970257);(71.01275342,1.144309221);(72.02057802,1.281951765);(73.02840262,1.741550019);(73.04679982,0.8082177176);(89.02331672,0.7902063898);(89.04171392,1.705924685);(131.0522772,2.149001912);(173.0628405,0.8522284219);(174.0706651,0.8053314671);(175.0784897,0.8526857087);(191.0734038,1.074973624);(201.0761518,0.8889929271);(202.0839764,0.6543756875);(203.091801,1.982497997);(232.0945397,0.8942397167);(233.1023643,2.193930057);(305.1234909,0.7484980669);(735.2502691,0.8746815159);(751.2451832,1.183230958);(752.2472702,0.6911090813);(752.2530078,1.235572579);(753.2550959,0.7218664726);(793.2741437,0.9598299155);(794.2760845,0.6312165214);(809.2690578,8.453968653);(810.2709999,5.562784308);(811.2700696,3.385247507);(812.2706514,1.354623345)
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(43.01783932,1.376658647);(59.01275342,1.229336796);(71.03115062,0.7181029158);(73.04679982,1.186534734);(145.0679264,1.518931214);(161.0628405,1.338166165);(203.091801,3.683642885);(204.0932298,0.7161743491);(245.1023643,0.6737481158);(246.1101889,0.6168816989);(247.1180135,0.8344652287);(263.1129276,1.113748707);(305.1418881,1.742818137);(349.1681006,1.630985088);(377.1630147,0.9830011551);(378.1708393,0.6150137298);(446.1211437,0.8127161725);(734.2424445,0.7223895537);(735.2502691,1.823385054);(736.2523548,1.064330773);(751.2451832,1.287897917);(752.2472702,0.7522436257);(752.2530078,1.232896038);(753.2550959,0.7203027399);(753.2608324,0.6501639598);(793.2741437,1.522696527);(794.2760845,1.001376587);(809.2690578,9.928935954);(810.2709999,6.533325516);(811.2700696,3.975872997);(812.2706514,1.590965023)
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(43.01783932,1.27567597);(59.01275342,1.139902692);(71.03115062,0.6658610148);(73.04679982,1.100214474);(89.04171392,1.822478585);(145.0679264,1.408429151);(161.0628405,1.240814737);(203.091801,3.421714968);(204.0932298,0.6652502879);(245.1023643,0.6247330212);(247.1180135,0.770770176);(263.1129276,1.032723622);(305.1418881,1.613387961);(349.1681006,1.512331119);(377.1630147,0.911487939);(446.1211437,0.7535911684);(734.2424445,0.6698358003);(735.2502691,1.69073401);(736.2523548,0.9869008369);(751.2451832,1.538817083);(752.2472702,0.8988020921);(752.2530078,1.521312619);(753.2550959,0.8888062039);(753.2608324,0.7694959039);(793.2741437,1.411920537);(794.2760845,0.9285265605);(809.2690578,11.50825882);(810.2709999,7.572533586);(811.2700696,4.608285892);(812.2706514,1.844028136);(813.2702251,0.6521950099)
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(29.00219012,0.692388545);(43.01783932,1.269781092);(59.01275342,1.234759763);(71.01275342,1.218088976);(72.02057802,1.364606073);(73.02840262,1.853837093);(73.04679982,0.8204234402);(87.00766752,0.659639664);(89.02331672,0.8411552354);(130.0444526,0.648121349);(131.0522772,2.2853096);(173.0628405,0.9071761607);(174.0706651,0.8572555076);(175.0784897,0.9110362247);(191.0734038,1.144282941);(201.0761518,0.9454565312);(202.0839764,0.696566799);(203.091801,2.108539807);(232.0945397,0.9518961491);(233.1023643,2.333856261);(277.1285768,0.6343875037);(305.1234909,0.7967577532);(735.2502691,0.9310769261);(751.2451832,1.006098652);(752.2530078,1.037595973);(793.2741437,1.0217153);(794.2760845,0.6719144372);(809.2690578,7.199233096);(810.2709999,4.737157486);(811.2700696,2.882810061);(812.2706514,1.153570544)
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(43.01783932,1.264567381);(59.01275342,1.130057991);(71.03115062,0.6601103463);(73.04679982,1.090712538);(89.04171392,1.806738858);(145.0679264,1.396265337);(161.0628405,1.230098515);(203.091801,2.433726871);(245.1023643,0.6193375522);(247.1180135,0.7637852072);(263.1129276,1.023804567);(305.1418881,2.44512291);(306.1433182,0.7132551031);(349.1681006,1.499269962);(377.1630147,0.9036159284);(518.1606675,0.6637395324);(807.2897929,1.488448782);(808.2917593,0.9959622885);(823.284707,1.354589996);(824.2866746,0.9069015088);(824.2925316,1.339179073);(825.2945002,0.8967847634);(825.3003562,0.6773697851);(865.3136675,1.249118404);(866.3155175,0.9281573518);(867.3146281,0.6122025229);(881.3085816,10.18155724);(882.3104328,7.569222575);(883.3095587,5.013675426);(884.3100013,2.231599888);(885.3095285,0.8704053682)
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(43.01783932,1.194704642);(59.01275342,1.068113973);(71.03115062,0.6239264623);(73.04679982,1.030925237);(89.04171392,1.707702645);(145.0679264,1.319729189);(161.0628405,1.162670785);(203.091801,2.302333699);(247.1180135,0.7199565442);(263.1129276,0.96768482);(305.1418881,2.311093737);(306.1433182,0.6741580944);(349.1681006,1.417087626);(377.1630147,0.8540843097);(518.1606675,0.6273567149);(807.2897929,1.406859608);(808.2917593,0.9413687132);(823.284707,1.56706629);(824.2866746,1.049154938);(824.2925316,1.58036925);(825.2857997,0.6393621772);(825.2945002,1.058298395);(825.3003562,0.7788812286);(826.2936261,0.6449485102);(865.3136675,1.180648101);(866.3155175,0.8772804974);(881.3085816,11.54814742);(882.3104328,8.585179657);(883.3095587,5.686621558);(884.3100013,2.531129951);(885.3095285,0.9872330198)
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(29.00219012,0.6685435017);(43.01783932,1.225764737);(59.01275342,1.192236095);(71.01275342,1.176139431);(72.02057802,1.317610652);(73.02840262,1.789993134);(73.04679982,0.7921690264);(89.02331672,0.812186843);(131.0522772,2.556532259);(173.0628405,0.8759340858);(174.0706651,0.827732641);(175.0784897,1.124991412);(191.0734038,1.104875189);(202.0839764,0.6725778616);(203.091801,2.036900054);(231.0867151,0.8360468991);(232.0945397,0.9191139706);(233.1023643,2.254318628);(305.1234909,0.7693183577);(807.2897929,0.798345748);(823.284707,1.093637428);(824.2866746,0.7321930896);(824.2925316,1.143097259);(825.2945002,0.7654780647);(865.3136675,0.8803798514);(866.3155175,0.6541661935);(881.3085816,7.754390743);(882.3104328,5.764806706);(883.3095587,3.818472694);(884.3100013,1.699612064);(885.3095285,0.6629107089)
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(43.01783932,1.284686394);(59.01275342,1.147886993);(71.03115062,0.7351471082);(73.04679982,1.056532323);(145.0679264,1.418294312);(161.0628405,1.249505864);(203.091801,2.471505192);(245.1023643,0.6291088834);(247.1180135,0.7764390341);(263.1129276,1.039957202);(305.1418881,2.483699782);(306.1433182,0.7245081779);(349.1681006,1.522924048);(377.1630147,0.9178723391);(518.1606675,0.6742113967);(807.2897929,1.511932141);(808.2917593,1.011675654);(809.2908666,0.6134024638);(823.284707,1.394318804);(824.2866746,0.9335000492);(824.2925316,1.380921551);(825.2945002,0.9247377224);(825.3003562,0.6909426338);(865.3136675,1.268825831);(866.3155175,0.9428009542);(867.3146281,0.6218612842);(881.3085816,10.34219237);(882.3104328,7.688642721);(883.3095587,5.092776529);(884.3100013,2.266807993);(885.3095285,0.8841378136)
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(29.00219012,0.710993985);(43.01783932,1.304138777);(59.01275342,1.267939469);(71.01275342,1.250820715);(72.02057802,1.40127493);(73.02840262,1.903652265);(73.04679982,0.883446052);(87.00766752,0.6773650961);(89.02331672,0.8637582425);(129.036628,1.603473359);(131.0522772,2.887503236);(174.0706651,0.8802911514);(175.0784897,0.802211458);(201.0761518,0.9704750935);(202.0839764,0.7152845144);(203.091801,2.164392517);(232.0945397,0.977474918);(233.1023643,2.395877817);(305.1234909,0.8181677384);(374.0816199,0.6770304357);(487.1238824,0.7367056348);(488.131707,0.7136615395);(591.1712215,1.206510838);(607.1661356,0.9280677654);(608.1739602,0.9323563592);(649.1950961,1.322484841);(662.2029207,0.7168350443);(663.2107453,0.7969600755);(665.1900102,6.989167572);(666.1922296,3.404956095);(667.1912838,1.665744117)
LC-MS/MSLC-ESI-QTOFnegativeNot AvailableView Spectrum(125.0252,16.02262);(147.0079,9.118756);(227.0337,9.085768);(255.0306,10.942507);(271.0269,18.727615);(299.0197,13.590952);(300.0284,100.0);(301.0357,46.559849);(463.0877,74.222432)
LC-MS/MSLC-ESI-QTOFpositiveNot AvailableView Spectrum(229.0512,5.786443);(303.0506,100.0);(465.1033,13.466007)
LC-MS/MSNot AvailableNegativeNot AvailableView Spectrum(217.84077,28.57);(230.53218,33.33);(231.19539,33.33);(231.88733,33.33);(233.34506,66.67);(233.96077,66.67);(301.02997,33.33);(464.07455,100.0)
LC-MS/MS ESI- LC-Q-TOF/MSPositivelowView Spectrum(229.0512,0.057);(303.0506,0.999);(465.1033,0.134)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(31.01838972,0.316281224);(43.01838972,0.2100344759);(45.03403978,0.6769851392);(47.04968984,0.3311940636);(75.04460446,0.467878146);(85.0289544,0.7777666621);(103.0395191,2.141994915);(105.0551691,0.5849190853);(115.0395191,0.2487756992);(133.0500838,0.9119808125);(135.0657338,0.394576394);(145.0500838,1.00386841);(147.0657338,0.2917518994);(163.0606485,7.004475419);(165.0762985,0.3769864803);(181.0712131,1.671629619);(301.1651135,0.6609175596);(303.1807636,0.6556087188);(317.1600281,1.006135169);(319.1756782,1.006135169);(359.1705928,0.2177674422);(361.1862429,0.2177674422);(363.201893,0.2177674422);(419.1917222,0.3397607801);(421.2073723,0.3397607801);(423.2230223,0.3393937057);(445.2073723,0.2567206771);(449.2022869,0.2203185387);(451.2179369,0.2173130185);(463.2179369,11.59442556);(466.1111261,65.29910956)
Predicted LC-MS/MSNot AvailablePositivemedView Spectrum(43.01838972,1.404726714);(45.03403978,2.351233486);(47.04968984,0.6225364492);(55.01838972,0.4889962917);(57.03403978,0.5604303168);(59.04968984,0.6535443809);(73.0289544,0.6199707373);(75.04460446,0.7535841007);(85.0289544,0.5752435306);(103.0395191,0.7561280423);(105.0551691,0.4643256753);(115.0395191,0.4291478257);(145.0500838,6.922624926);(147.0657338,3.661663542);(149.0813839,0.5705977384);(163.0606485,10.6182768);(165.0762985,2.534560623);(181.0712131,0.4822437814);(287.1494635,0.7933807662);(289.1651135,0.7933807662);(291.1807636,0.7933807662);(301.1651135,0.4625203108);(303.1807636,0.4187322676);(317.1600281,0.6605262795);(319.1756782,0.6605262795);(445.2073723,15.41759892);(449.2022869,1.388703829);(451.2179369,1.173677294);(463.2179369,32.74542569);(465.1972015,0.7245280557);(466.1111261,9.49778382)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(27.0234751,1.605582811);(43.01838972,5.806676592);(45.03403978,6.434888612);(57.03403978,1.861905936);(59.01330434,3.548066497);(61.0289544,2.076217903);(69.03403978,1.615853018);(73.0289544,3.389451346);(75.04460446,1.676174315);(87.00821896,3.321249807);(89.02386902,3.206490373);(91.03951908,1.986529634);(101.023869,3.176072168);(103.0395191,5.497345316);(105.0551691,2.770816926);(113.09664,1.546193954);(127.0759046,1.966712907);(129.0915547,2.174646165);(131.1072047,1.546487849);(145.0500838,6.643091579);(147.0657338,7.124194427);(163.0606485,9.222782146);(299.1494635,1.779667903);(301.1651135,4.02143013);(303.1807636,2.416974622);(317.1600281,2.828752478);(319.1756782,2.828752478);(419.1917222,1.869329074);(421.2073723,1.869329074);(445.2073723,2.480669993);(463.2179369,1.707663967)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(17.00273965,0.3389686315);(31.01838972,0.3671118185);(41.00273965,0.4016467099);(43.01838972,0.9318112726);(45.03403978,0.5819591265);(56.99765427,2.047736242);(59.01330434,1.456514901);(71.01330434,0.5002813083);(73.0289544,1.761409686);(85.0289544,0.478381091);(87.00821896,1.803299537);(89.02386902,3.611940942);(91.03951908,0.3945037814);(101.023869,0.5643893251);(103.0395191,3.905576677);(105.0551691,0.3662450173);(119.0344337,0.6280660828);(133.0500838,2.96575745);(135.0657338,0.6208490901);(149.0449984,1.395284968);(151.0606485,0.330094235);(161.0449984,3.589816881);(177.039913,0.5071088754);(179.0555631,7.51491531);(357.1549428,0.2603129421);(359.1705928,0.2603129421);(387.1655074,0.3181025697);(389.1811575,0.2948373429);(391.1968076,0.2948373429);(461.2022869,6.16839895);(464.0954761,55.33952895)
Predicted LC-MS/MSNot AvailableNegativemedView Spectrum(17.00273965,0.9986446651);(41.00273965,1.472838336);(43.01838972,4.474840986);(45.03403978,2.537226436);(56.99765427,0.639545829);(59.01330434,4.142561174);(71.01330434,2.923043486);(73.0289544,7.282583099);(75.00821896,0.5396617195);(75.04460446,0.9554853866);(87.00821896,0.6574917374);(89.02386902,1.565784899);(101.023869,1.74141215);(103.0395191,2.45507669);(105.0551691,0.6145851728);(117.0551691,0.7558739787);(131.0344337,2.036659201);(133.0500838,4.282704042);(135.0657338,0.5714919355);(149.0449984,1.173181497);(161.0449984,10.43599969);(177.039913,0.6202851558);(179.0555631,9.398558699);(299.1494635,0.5310329991);(433.1709867,0.5418433972);(435.1866368,0.5418433972);(437.2022869,0.5418433972);(447.1866368,1.095257223);(449.2022869,1.095257223);(461.2022869,7.993155557);(464.0954761,25.38423084)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(29.00273965,1.556979524);(41.00273965,6.576005927);(43.01838972,16.45472923);(45.03403978,6.061322384);(55.01838972,1.545195145);(56.99765427,3.700963798);(59.01330434,10.34536091);(61.0289544,1.804515791);(67.01838972,1.045547331);(71.01330434,4.862593952);(73.0289544,7.82192583);(75.04460446,0.9483507594);(85.0289544,0.8968086054);(87.00821896,1.285871208);(89.02386902,5.140554563);(101.023869,1.722675343);(103.0395191,3.121056869);(109.0289544,1.519389972);(125.023869,2.308548085);(129.0551691,0.9398912576);(131.0344337,4.241191623);(131.0708192,1.356819999);(133.0500838,1.099786089);(143.0344337,0.9057212808);(147.0293483,2.271632077);(149.0449984,1.099642557);(161.0449984,4.652882501);(179.0555631,0.9877098508);(273.1338134,0.8525867169);(289.1651135,1.890445746);(317.1600281,0.9832950765)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(145.04954,12.15);(145.04954,12.15);(145.04954,12.15);(145.04954,12.15);(277.07066,9.03);(277.07066,9.03);(277.07066,9.03);(277.07066,9.03);(277.07066,9.03);(287.05501,6.33);(287.05501,6.33);(287.05501,6.33);(287.05501,6.33);(287.05501,6.33);(287.05501,6.33);(287.05501,6.33);(287.05501,6.33);(287.05501,6.33);(287.05501,6.33);(287.05501,6.33);(287.05501,6.33);(287.05501,6.33);(287.05501,6.33);(287.05501,6.33);(287.05501,6.33);(287.05501,6.33);(303.04993,24.74);(303.04993,24.74);(303.04993,24.74);(303.04993,24.74);(303.04993,24.74);(303.04993,24.74);(303.04993,24.74);(303.04993,24.74);(303.04993,24.74);(303.04993,24.74);(303.04993,24.74);(303.04993,24.74);(305.06558,100.0);(305.06558,100.0);(305.06558,100.0);(305.06558,100.0);(305.06558,100.0);(305.06558,100.0);(305.06558,100.0);(305.06558,100.0);(305.06558,100.0);(305.06558,100.0);(305.06558,100.0);(305.06558,100.0);(305.06558,100.0);(375.07106,12.71);(375.07106,12.71);(375.07106,12.71);(375.07106,12.71);(405.08162,4.82);(405.08162,4.82);(405.08162,4.82);(405.08162,4.82);(405.08162,4.82);(405.08162,4.82);(405.08162,4.82);(429.08162,25.09);(429.08162,25.09);(429.08162,25.09);(429.08162,25.09);(429.08162,25.09);(437.10784,10.35);(437.10784,10.35);(437.10784,10.35);(437.10784,10.35);(437.10784,10.35);(437.10784,10.35);(437.10784,10.35);(447.09219,57.18);(447.09219,57.18);(447.09219,57.18);(447.09219,57.18);(447.09219,57.18);(447.09219,57.18);(447.09219,57.18);(447.09219,57.18);(447.09219,57.18);(447.09219,57.18);(447.09219,57.18);(447.09219,57.18);(447.09219,57.18);(447.09219,57.18);(447.09219,57.18);(447.09219,57.18);(447.09219,57.18);(447.09219,57.18);(447.09219,57.18);(447.09219,57.18);(447.09219,57.18);(447.09219,57.18);(447.09219,57.18);(447.09219,57.18);(447.09219,57.18);(447.09219,57.18);(447.09219,57.18);(465.10275,80.68);(465.10275,80.68);(465.10275,80.68);(465.10275,80.68);(465.10275,80.68);(465.10275,80.68);(465.10275,80.68);(465.10275,80.68);(465.10275,80.68);(465.10275,80.68);(465.10275,80.68);(465.10275,80.68);(465.10275,80.68);(465.10275,80.68);(465.10275,80.68);(465.10275,80.68);(465.10275,80.68);(465.10275,80.68);(465.10275,80.68);(465.10275,80.68)
Predicted LC-MS/MSNot AvailablePositivemediumView Spectrum(43.01784,5.98);(57.03349,3.82);(75.04406,2.84);(75.04406,2.84);(85.02841,3.38);(85.02841,3.38);(145.04954,3.72);(145.04954,3.72);(145.04954,3.72);(145.04954,3.72);(165.01824,2.84);(165.01824,2.84);(245.04445,3.12);(245.04445,3.12);(245.04445,3.12);(245.04445,3.12);(247.0601,5.42);(247.0601,5.42);(261.03936,7.12);(261.03936,7.12);(261.03936,7.12);(261.03936,7.12);(263.05501,6.87);(263.05501,6.87);(263.05501,6.87);(263.05501,6.87);(275.05501,8.03);(275.05501,8.03);(275.05501,8.03);(275.05501,8.03);(275.05501,8.03);(277.07066,8.61);(277.07066,8.61);(277.07066,8.61);(277.07066,8.61);(277.07066,8.61);(287.05501,20.28);(287.05501,20.28);(287.05501,20.28);(287.05501,20.28);(287.05501,20.28);(287.05501,20.28);(287.05501,20.28);(287.05501,20.28);(287.05501,20.28);(287.05501,20.28);(287.05501,20.28);(287.05501,20.28);(287.05501,20.28);(287.05501,20.28);(287.05501,20.28);(287.05501,20.28);(287.05501,20.28);(303.04993,46.87);(303.04993,46.87);(303.04993,46.87);(303.04993,46.87);(303.04993,46.87);(303.04993,46.87);(303.04993,46.87);(303.04993,46.87);(303.04993,46.87);(303.04993,46.87);(303.04993,46.87);(303.04993,46.87);(305.06558,100.0);(305.06558,100.0);(305.06558,100.0);(305.06558,100.0);(305.06558,100.0);(305.06558,100.0);(305.06558,100.0);(305.06558,100.0);(305.06558,100.0);(305.06558,100.0);(305.06558,100.0);(305.06558,100.0);(305.06558,100.0);(391.06597,8.39);(393.08162,2.87);(393.08162,2.87);(397.11292,3.28);(403.06597,3.62);(403.06597,3.62);(403.06597,3.62);(403.06597,3.62);(403.06597,3.62);(405.08162,10.64);(405.08162,10.64);(405.08162,10.64);(405.08162,10.64);(405.08162,10.64);(405.08162,10.64);(405.08162,10.64);(409.11292,5.79);(421.07654,4.68);(421.07654,4.68);(421.07654,4.68);(423.09219,3.94);(423.09219,3.94);(423.09219,3.94);(423.09219,3.94);(429.08162,3.6);(429.08162,3.6);(429.08162,3.6);(429.08162,3.6);(429.08162,3.6);(437.10784,8.91);(437.10784,8.91);(437.10784,8.91);(437.10784,8.91);(437.10784,8.91);(437.10784,8.91);(437.10784,8.91);(447.09219,17.19);(447.09219,17.19);(447.09219,17.19);(447.09219,17.19);(447.09219,17.19);(447.09219,17.19);(447.09219,17.19);(447.09219,17.19);(447.09219,17.19);(447.09219,17.19);(447.09219,17.19);(447.09219,17.19);(447.09219,17.19);(447.09219,17.19);(447.09219,17.19);(447.09219,17.19);(447.09219,17.19);(447.09219,17.19);(447.09219,17.19);(447.09219,17.19);(447.09219,17.19);(447.09219,17.19);(447.09219,17.19);(447.09219,17.19);(447.09219,17.19);(447.09219,17.19);(447.09219,17.19);(465.10275,17.62);(465.10275,17.62);(465.10275,17.62);(465.10275,17.62);(465.10275,17.62);(465.10275,17.62);(465.10275,17.62);(465.10275,17.62);(465.10275,17.62);(465.10275,17.62);(465.10275,17.62);(465.10275,17.62);(465.10275,17.62);(465.10275,17.62);(465.10275,17.62);(465.10275,17.62);(465.10275,17.62);(465.10275,17.62);(465.10275,17.62);(465.10275,17.62)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(45.03349,30.06);(55.01784,36.8);(57.03349,52.04);(73.02841,20.8);(73.02841,20.8);(87.04406,29.24);(89.05971,37.01);(89.05971,37.01);(89.05971,37.01);(137.02332,18.62);(137.02332,18.62);(147.06519,20.57);(147.06519,20.57);(147.06519,20.57);(147.06519,20.57);(147.06519,20.57);(163.0601,19.58);(163.0601,19.58);(163.0601,19.58);(163.0601,19.58);(163.0601,19.58);(163.0601,19.58);(163.0601,19.58);(179.03389,42.63);(179.03389,42.63);(187.03897,26.81);(229.04954,27.68);(245.04445,32.05);(245.04445,32.05);(245.04445,32.05);(245.04445,32.05);(247.0601,26.38);(247.0601,26.38);(259.0601,29.95);(259.0601,29.95);(259.0601,29.95);(259.0601,29.95);(261.03936,31.3);(261.03936,31.3);(261.03936,31.3);(261.03936,31.3);(273.03936,23.72);(273.03936,23.72);(273.03936,23.72);(275.05501,32.48);(275.05501,32.48);(275.05501,32.48);(275.05501,32.48);(275.05501,32.48);(285.03936,18.63);(285.03936,18.63);(285.03936,18.63);(285.03936,18.63);(285.03936,18.63);(285.03936,18.63);(287.05501,44.89);(287.05501,44.89);(287.05501,44.89);(287.05501,44.89);(287.05501,44.89);(287.05501,44.89);(287.05501,44.89);(287.05501,44.89);(287.05501,44.89);(287.05501,44.89);(287.05501,44.89);(287.05501,44.89);(287.05501,44.89);(287.05501,44.89);(287.05501,44.89);(287.05501,44.89);(287.05501,44.89);(289.07066,55.24);(289.07066,55.24);(289.07066,55.24);(289.07066,55.24);(289.07066,55.24);(289.07066,55.24);(289.07066,55.24);(289.07066,55.24);(289.07066,55.24);(289.07066,55.24);(289.07066,55.24);(289.07066,55.24);(289.07066,55.24);(291.08631,30.46);(291.08631,30.46);(291.08631,30.46);(291.08631,30.46);(301.03428,28.78);(301.03428,28.78);(301.03428,28.78);(301.03428,28.78);(301.03428,28.78);(301.03428,28.78);(301.03428,28.78);(301.03428,28.78);(303.04993,100.0);(303.04993,100.0);(303.04993,100.0);(303.04993,100.0);(303.04993,100.0);(303.04993,100.0);(303.04993,100.0);(303.04993,100.0);(303.04993,100.0);(303.04993,100.0);(303.04993,100.0);(303.04993,100.0);(305.06558,78.44);(305.06558,78.44);(305.06558,78.44);(305.06558,78.44);(305.06558,78.44);(305.06558,78.44);(305.06558,78.44);(305.06558,78.44);(305.06558,78.44);(305.06558,78.44);(305.06558,78.44);(305.06558,78.44);(305.06558,78.44);(391.06597,37.99);(395.09727,69.36);(395.09727,69.36);(395.09727,69.36);(397.11292,23.82);(437.10784,45.65);(437.10784,45.65);(437.10784,45.65);(437.10784,45.65);(437.10784,45.65);(437.10784,45.65);(437.10784,45.65);(447.09219,37.01);(447.09219,37.01);(447.09219,37.01);(447.09219,37.01);(447.09219,37.01);(447.09219,37.01);(447.09219,37.01);(447.09219,37.01);(447.09219,37.01);(447.09219,37.01);(447.09219,37.01);(447.09219,37.01);(447.09219,37.01);(447.09219,37.01);(447.09219,37.01);(447.09219,37.01);(447.09219,37.01);(447.09219,37.01);(447.09219,37.01);(447.09219,37.01);(447.09219,37.01);(447.09219,37.01);(447.09219,37.01);(447.09219,37.01);(447.09219,37.01);(447.09219,37.01);(447.09219,37.01)

Food Sources

NameGroup
BlackcurrantFruit, Berries PublicationsShow
Pomegranate juiceBeverages, Non-alcoholic PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Delphinidin 3-O-glucoside Delphinidin 3-O-glucosidehumanplasma, urineunchangedNo dataNo data<1%C21H21O12465.102752536 Detailed Intervention Studies Publications
Back