Apiin
precursor
Showing entry for Apiin
Identification
- PhytoHub ID
- PHUB000867
- Name
- Apiin
- Systematic Name
- Not Available
- Synonyms
- 5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl 3-C-(hydroxymethyl)-β-D-glycero-tetrofuranosyl-(
- 5,7,4'-trihydroxyflavone 7-O-[β-D-apiosyl-(1→2)-β-D-glucoside]
- 7-((2-O-beta-D-Apiofuranosyl-beta-D-glucopyranosyl)oxy)-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyra
- 7-[(2-O-D-Apio-beta-D-furanosyl-beta-D-glucopyranosyl)oxy]-5-hydroxy-2-(4-hydroxy-phenyl)-4H-1-benzo
- 7-O-(beta-D-Apiofuranosyl-1,2-beta-D-glucosyl)-5,7,4'-trihydroxyflavone
- apigenin 7-O-[β-D-apiosyl-(1→2)-β-D-glucoside]
- Apigenin 7-O-apiosyl-glucoside
- Apigenin-7-O-(2-O-apiosyl)glucoside
- apigenin-7-O-[β-D-Apiofuranosyl-(1→2)-β-D-glucopyranoside
- Apioside
- CAS Number
- 26544-34-3
- Average Mass
- 564.496
- Monoisotopic Mass
- 564.147905582
- Chemical Formula
- C26H28O14
- IUPAC Name
- 7-{[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one
- InChI Key
- NTDLXWMIWOECHG-YRCFQSNFSA-N
- InChI Identifier
InChI=1S/C26H28O14/c27-8-18-20(32)21(33)22(40-25-23(34)26(35,9-28)10-36-25)24(39-18)37-13-5-14(30)19-15(31)7-16(38-17(19)6-13)11-1-3-12(29)4-2-11/h1-7,18,20-25,27-30,32-35H,8-10H2/t18-,20-,21+,22-,23+,24-,25+,26-/m1/s1
- SMILES
OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@@H]1O
- Structure
Structure for Apiin
Calculated Properties
- Solubility (ALOGPS)
- 1.53e+00 g/l
- LogS (ALOGPS)
- -2.57
- LogP (ALOGPS)
- -0.17
- Hydrogen Acceptors
- 14
- Hydrogen Donors
- 8
- Rotatable Bond Count
- 7
- Polar Surface Area
- 225.05999999999997
- Refractivity
- 131.7285
- Polarizability
- 54.90378196277233
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -2.981092569339453
- pKa (strongest acidic)
- 7.297616365100709
- Number of Rings
- 5
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- Yes
External Links
- ChEBI
- 15932
- PubChem
- 5280746
- MetaboLights
- MTBLC15932
- PeakForestCompound
- 000666
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Flavonoids
- Sub-class
- Flavones
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Flavonoids
- Super-class
- Phenylpropanoids and polyketides
- Sub-class
- Flavonoid glycosides
- Direct Parent Name
- Flavonoid-7-O-glycosides
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "4'-hydroxyflavonoids", "5-hydroxyflavonoids", "Acetals", "Benzene and substituted derivatives", "Chromones", "Disaccharides", "Flavones", "Heteroaromatic compounds", "Hydrocarbon derivatives", "O-glycosyl compounds", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Phenolic glycosides", "Primary alcohols", "Pyranones and derivatives", "Secondary alcohols", "Tertiary alcohols", "Tetrahydrofurans", "Vinylogous acids"]
- External Descriptor Annotations
- ["beta-D-glucoside", "dihydroxyflavone", "flavones", "glycosyloxyflavone"]
- Substituent Names
- ["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "4'-hydroxyflavonoid", "5-hydroxyflavonoid", "Acetal", "Alcohol", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Chromone", "Disaccharide", "Flavone", "Flavonoid-7-o-glycoside", "Glycosyl compound", "Heteroaromatic compound", "Hydrocarbon derivative", "Hydroxyflavonoid", "Monocyclic benzene moiety", "O-glycosyl compound", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Phenol", "Phenolic glycoside", "Primary alcohol", "Pyran", "Pyranone", "Secondary alcohol", "Tertiary alcohol", "Tetrahydrofuran", "Vinylogous acid"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| LC-MS/MS | LC-ESI-QTOF | Negative | medium | View Spectrum | (269.0439,0.16716717);(563.1415,1.0);(564.1465,0.26326326);(565.1418,0.12612613) | |
| LC-MS/MS | LC-ESI-QTOF | Negative | medium | View Spectrum | (269.0454,0.85685686);(270.0499,0.15815816);(563.14,1.0);(564.1452,0.26926927) | |
| LC-MS/MS | LC-ESI-QTOF | Negative | high | View Spectrum | (268.038,0.04504505);(269.0467,1.0);(270.0479,0.15215215);(271.0532,0.04304304);(563.1403,0.0970971) | |
| LC-MS/MS | LC-ESI-QTOF | Negative | high | View Spectrum | (268.0357,0.08008008);(269.0462,1.0);(270.0504,0.17517518);(271.0484,0.03003003) | |
| LC-MS/MS | LC-ESI-QTOF | Negative | low | View Spectrum | (563.1435,1.0);(564.1434,0.31031031);(565.1454,0.13813814) | |
| LC-MS/MS | LC-ESI-QFT | Negative | medium | View Spectrum | (50.125643,0.00004994);(50.203719,0.00004649);(50.482127,0.00006333);(50.517808,0.00004802);(52.11643,0.00004371);(52.675217,0.00005326);(53.172934,0.00005158);(53.24523,0.00004914);(53.62415,0.00005298);(54.014108,0.00005769);(55.252596,0.00005432);(55.455473,0.00004787);(55.906382,0.0000609);(56.258573,0.00005656);(58.429898,0.0000458);(59.012494,0.00568982);(59.98834,0.00005005);(61.312515,0.00007028);(61.92517,0.00006478);(61.987,0.00292464);(62.130541,0.00005193);(62.932994,0.00006877);(63.021462,0.00004964);(64.189011,0.00006633);(64.38726,0.00005062);(64.697943,0.00005962);(65.000487,0.00005015);(65.002554,0.00016019);(65.481794,0.00006236);(65.61042,0.00006342);(66.039657,0.00004653);(66.042038,0.0000414);(66.257498,0.00005286);(66.960962,0.00006637);(67.136963,0.00028367);(68.323764,0.00004781);(68.747505,0.00004418);(68.843651,0.0000564);(69.313112,0.0000516);(71.012486,0.00232807);(71.351384,0.00004654);(71.63351,0.00005954);(71.744854,0.00005138);(71.888079,0.00007005);(73.028153,0.00085495);(73.491264,0.00005328);(74.003426,0.00006066);(75.81079,0.00005673);(77.356448,0.00007562);(77.550468,0.00005108);(78.264851,0.00004539);(78.931904,0.00005228);(79.273526,0.00006985);(80.073675,0.00005606);(85.733659,0.00006136);(87.367002,0.00005512);(89.023059,0.00148987);(89.041451,0.00056633);(89.352476,0.00006642);(90.374638,0.00008881);(91.625033,0.00005368);(93.18315,0.00005124);(94.979652,0.00009385);(95.901558,0.00004987);(98.742575,0.00006053);(99.007404,0.00079696);(99.924439,0.00013131);(101.023141,0.00040977);(104.442013,0.00006821);(106.317317,0.00004904);(106.425136,0.00006548);(107.807289,0.00005986);(108.624668,0.00005795);(111.480363,0.00005226);(112.602778,0.00006781);(113.023195,0.00013147);(114.278465,0.00006883);(115.281173,0.00004967);(115.919258,0.00005756);(117.798406,0.00006678);(121.327301,0.00005603);(124.867024,0.00006164);(126.340795,0.00006247);(132.21999,0.00007657);(132.460397,0.00005636);(135.05061,0.00007269);(135.841984,0.00006076);(136.240102,0.00008053);(141.015662,0.00017677);(141.935212,0.00011635);(144.327356,0.00006013);(147.07062,0.00006364);(148.662306,0.00007368);(154.028261,0.00007984);(158.937886,0.00004825);(168.190655,0.00004388);(171.970539,0.00007392);(173.961719,0.00050737);(174.254835,0.00005371);(175.456218,0.00007971);(175.480433,0.00005249);(180.11023,0.00007713);(182.391057,0.00005373);(182.570548,0.00008397);(188.948427,0.0005773);(193.37621,0.00007142);(201.957207,0.00023959);(202.34948,0.00006964);(202.582902,0.00007382);(203.88202,0.0000573);(211.371476,0.00006179);(212.612349,0.00006749);(213.715481,0.00120385);(213.727437,0.00320215);(213.739475,0.00219561);(213.749247,0.00117615);(217.002287,0.00026827);(219.33336,0.00005741);(223.028075,0.00019393);(224.340645,0.00005522);(232.758607,0.00007082);(232.975177,0.00028127);(244.455869,0.00007237);(251.373627,0.00006947);(252.041997,0.00007113);(253.050182,0.00065523);(253.400871,0.00005871);(255.233575,0.00009175);(268.037661,0.03405455);(269.0182,0.00091547);(269.045516,1.0);(270.048884,0.16649253);(270.263117,0.00008728);(271.051114,0.02063982);(272.053937,0.00189613);(272.286594,0.0000696);(283.060328,0.00038078);(283.263851,0.00091367);(284.03221,0.0007929);(285.041332,0.00137273);(288.706227,0.00007648);(291.02751,0.00315945);(293.045363,0.001475);(294.049263,0.00007686);(297.152518,0.00006472);(299.05606,0.00775026);(300.059882,0.00053947);(311.056337,0.00437917);(311.168355,0.001344);(312.059865,0.00021297);(316.649678,0.00008408);(316.88067,0.00005462);(325.18373,0.00116697);(337.565782,0.0000511);(339.199485,0.00025777);(341.067007,0.00013079);(341.285336,0.00008534);(356.273326,0.00008147);(371.077452,0.00006227);(390.40362,0.00005722);(394.384611,0.00007983);(413.087849,0.00505124);(414.091289,0.00088852);(431.098049,0.00969249);(432.10216,0.00181421);(433.105444,0.00007177);(443.097864,0.00035337);(462.82918,0.00005582);(476.414631,0.00005011);(563.140295,0.0126706);(564.144128,0.0035712);(565.148032,0.0001359) | |
| LC-MS/MS | LC-ESI-QFT | Positive | medium | View Spectrum | (50.181197,0.00004387);(51.197066,0.00007259);(52.037693,0.00006112);(53.994458,0.00005475);(55.32679,0.00006945);(55.367976,0.00008158);(55.423349,0.00007048);(57.034251,0.00077772);(57.070608,0.00011925);(57.700136,0.0000765);(57.997305,0.00003735);(59.061123,0.00106134);(59.670442,0.00007694);(59.758453,0.0000926);(60.443611,0.00007415);(60.578797,0.00003886);(60.831011,0.00008662);(60.949109,0.0000418);(61.864242,0.00005491);(62.030269,0.0000634);(62.978712,0.00007392);(64.313453,0.00007352);(64.417644,0.00007952);(65.39839,0.00007545);(66.475805,0.00005912);(67.179312,0.00007092);(67.248455,0.00004182);(67.575915,0.00007679);(67.639169,0.00039896);(69.034202,0.00413262);(69.336901,0.00005934);(69.968712,0.0000856);(70.351181,0.00009347);(70.434955,0.00008651);(71.897827,0.00007792);(73.047443,0.0010439);(74.320704,0.00004735);(74.904883,0.00007617);(75.193497,0.00005908);(76.124238,0.00003741);(76.546023,0.00006242);(76.641471,0.00004196);(77.742645,0.00007355);(78.105274,0.00007041);(79.258766,0.0000631);(79.608845,0.00006726);(79.979201,0.00007215);(80.141969,0.00007528);(80.701566,0.00005446);(80.870346,0.00005163);(81.266156,0.00007204);(81.701845,0.00004836);(82.082632,0.00004943);(82.299433,0.00006209);(83.049635,0.00004514);(84.266525,0.0000664);(84.580951,0.00007715);(85.028988,0.00319214);(85.805519,0.00007024);(86.514792,0.00007216);(87.044626,0.00440047);(87.99905,0.00008742);(88.677347,0.00009108);(88.787994,0.00007848);(88.975389,0.00003917);(89.060314,0.0005459);(90.269207,0.00004232);(91.057886,0.0009304);(93.686583,0.00008115);(97.028987,0.00406956);(99.04467,0.00004329);(105.144305,0.0000806);(107.554178,0.00008743);(110.269083,0.00006827);(110.859074,0.00004585);(111.451682,0.00007949);(113.013977,0.00007275);(114.54658,0.00008091);(115.039303,0.00371169);(116.91221,0.00007737);(117.712401,0.00007271);(118.87987,0.00004177);(119.155385,0.00007873);(119.197171,0.00007755);(121.475887,0.00007773);(127.039241,0.00008555);(133.049585,0.00124031);(135.677199,0.00007607);(136.159803,0.00008941);(138.707807,0.00004996);(139.483026,0.00004286);(139.961103,0.000054);(144.693871,0.00007999);(149.393892,0.00006501);(153.331055,0.00007441);(154.229127,0.0000845);(155.723876,0.00004545);(156.344498,0.00007467);(156.932567,0.00004759);(157.00961,0.00006891);(160.387765,0.00007946);(175.077201,0.00009691);(183.38705,0.00004964);(185.808415,0.00004625);(189.145567,0.00005149);(191.042886,0.00008357);(192.960861,0.00005698);(193.619843,0.00007634);(196.950733,0.00012428);(198.161882,0.00008447);(198.404962,0.00007779);(200.155775,0.00007774);(203.625353,0.000049);(204.961535,0.00008684);(210.935687,0.00005516);(211.102564,0.00006181);(213.605217,0.00009141);(213.615332,0.00106228);(213.627928,0.00281661);(213.640006,0.0025996);(213.655282,0.00024157);(215.572225,0.00008515);(217.6902,0.00009033);(223.06377,0.00078636);(224.063367,0.00010143);(225.043122,0.00053797);(225.328267,0.00005732);(240.893695,0.00007352);(254.057093,0.00019919);(270.05252,0.00006039);(271.060096,1.0);(272.063399,0.16156756);(272.097969,0.00006891);(273.065574,0.0210539);(274.06799,0.00181369);(279.71032,0.00007723);(279.78808,0.00007983);(281.911881,0.0009604);(285.009345,0.00121511);(287.054703,0.00116536);(288.909636,0.00047849);(289.915697,0.00005718);(293.042039,0.0005733);(299.061907,0.00081925);(304.192898,0.00014819);(306.919686,0.00405019);(308.565122,0.00005061);(313.070004,0.00040582);(317.084083,0.00163779);(317.950484,0.00009035);(318.920398,0.00025044);(320.076549,0.00008132);(322.914291,0.00311914);(324.929907,0.00030119);(332.985774,0.00004911);(337.936512,0.00009789);(355.06876,0.00028074);(358.844167,0.00016568);(360.838847,0.00238579);(361.936771,0.00005145);(378.848606,0.00020667);(394.844144,0.00015389);(406.846501,0.00006523);(417.858258,0.00033849);(419.852287,0.00400539);(420.856026,0.00024651);(422.600295,0.00008618);(429.13574,0.00007416);(437.862657,0.00066293);(449.794859,0.00003859);(453.858881,0.00014009);(461.86326,0.00088263);(462.862513,0.00005025);(463.8792,0.00112873);(474.87505,0.00005461);(476.624836,0.00008072);(478.865515,0.00045576);(481.891522,0.00017718);(491.157403,0.00007318);(492.002558,0.00009819);(492.882817,0.00026829);(495.905687,0.00007953);(543.442653,0.00009195);(550.627617,0.00365597);(551.631997,0.00141821);(552.737109,0.00009231);(557.438909,0.00096851);(561.400614,0.00006624);(566.794666,0.00004148);(569.311446,0.00009576) | |
| LC-MS/MS | LC-ESI-QFT | Negative | high | View Spectrum | (50.64559,0.00015793);(50.664346,0.00016793);(50.737346,0.00011417);(54.512056,0.0001634);(54.541116,0.00016152);(54.990827,0.00013121);(56.039781,0.00012631);(57.185193,0.00013956);(59.01249,0.00827682);(59.37394,0.00011442);(59.65843,0.00011385);(59.829034,0.00009928);(61.986995,0.00204509);(62.490941,0.00008206);(63.022882,0.00014686);(63.325288,0.00016932);(63.426978,0.00015291);(63.555869,0.00017543);(63.985423,0.0000961);(65.00215,0.00009454);(65.829076,0.00010898);(66.192562,0.00019432);(66.555346,0.0001438);(66.701634,0.00013877);(67.282032,0.00015084);(67.813599,0.00015209);(68.957015,0.0001113);(69.303553,0.00010744);(70.496803,0.00018845);(71.012505,0.00128127);(71.280136,0.00016274);(71.398035,0.0001083);(73.028143,0.00047806);(75.381346,0.00011631);(75.701061,0.00011822);(76.750363,0.0001034);(78.277782,0.00016575);(79.74894,0.00017378);(80.217758,0.00012299);(80.395396,0.00021305);(80.665464,0.00015391);(82.065958,0.00015);(82.123517,0.0001122);(84.346093,0.0001053);(84.775698,0.00015417);(85.693274,0.00013039);(86.253727,0.0001269);(87.03865,0.00009036);(87.354117,0.00009164);(89.02304,0.00044746);(90.222998,0.00008758);(90.821437,0.00011005);(91.863952,0.00011864);(91.912055,0.0000907);(92.376547,0.00011765);(94.227788,0.00012864);(96.110734,0.00010814);(96.906507,0.00008258);(99.007565,0.00015828);(99.924492,0.00017253);(99.950087,0.00014727);(100.292352,0.00011155);(100.508687,0.00011661);(100.615371,0.00015668);(101.03747,0.0001647);(103.747686,0.00010096);(103.910455,0.00015735);(106.966654,0.00014147);(107.012632,0.0008226);(107.351149,0.00021498);(107.806242,0.00024446);(109.299461,0.00009438);(113.969802,0.00017773);(115.919412,0.00027199);(116.927623,0.00011992);(117.033422,0.00251089);(117.514289,0.00012444);(118.583564,0.00011289);(120.168342,0.00012622);(125.845636,0.00012407);(127.630565,0.00010316);(132.765614,0.00017569);(136.673818,0.00008639);(137.162959,0.00019503);(137.170147,0.00011261);(138.319425,0.00012243);(139.453824,0.00013009);(139.739914,0.0001238);(141.112021,0.00010254);(141.935569,0.00014026);(143.511714,0.00011265);(144.671621,0.0001229);(144.832427,0.00020851);(148.975258,0.00019235);(149.023408,0.00161545);(150.881489,0.00016649);(151.002561,0.00180793);(152.300242,0.00010928);(156.979864,0.00012808);(158.842926,0.00016203);(158.849213,0.00018937);(159.044267,0.00010123);(160.60858,0.00009912);(161.023481,0.00027931);(165.761789,0.00008643);(166.04152,0.00011411);(166.662716,0.00013714);(173.804808,0.00011414);(176.090989,0.00011989);(177.017638,0.00018018);(177.716895,0.00009596);(179.254463,0.00012731);(184.419022,0.00018056);(184.72635,0.00012686);(186.678563,0.00009372);(187.874356,0.00011112);(187.993412,0.00008974);(189.462098,0.00010913);(194.733382,0.00011585);(197.059642,0.00017414);(200.116265,0.00014492);(200.390073,0.00009794);(201.055386,0.00053175);(201.174569,0.00013835);(201.945186,0.00008811);(203.913,0.00011907);(205.163891,0.00018001);(207.712738,0.00013448);(208.428541,0.00011684);(208.970474,0.00012366);(211.027155,0.00009326);(213.721227,0.00600073);(213.734767,0.00561584);(213.74414,0.00287319);(216.571448,0.00010246);(217.291433,0.00012252);(218.081132,0.00015512);(219.601605,0.00014916);(225.05526,0.00350331);(227.034626,0.00019919);(234.800953,0.00011041);(241.659528,0.00010921);(243.009162,0.00010907);(245.681436,0.00010914);(249.006277,0.00017988);(256.103231,0.00018359);(264.331109,0.00012545);(265.021786,0.00011981);(268.03783,0.08657683);(269.018589,0.00034267);(269.045507,1.0);(270.049068,0.16550458);(271.051167,0.02083508);(271.544966,0.00012832);(272.054627,0.00054092);(281.839368,0.0001731);(283.06012,0.00010237);(284.032845,0.00256243);(285.041147,0.0008886);(291.027475,0.00180077);(293.045656,0.00017614);(299.05614,0.00371277);(308.19267,0.00012436);(311.056554,0.00081928);(311.168187,0.00057504);(320.558672,0.00010011);(322.381003,0.00013393);(325.183856,0.00049497);(335.761689,0.00011168);(339.200168,0.00011269);(357.899938,0.00013531);(362.273851,0.00012612);(371.944624,0.00015701);(380.737026,0.00019002);(382.596435,0.00015606);(391.487112,0.00013578);(405.447367,0.00015651);(411.880329,0.00012204);(412.891712,0.00012987);(412.991454,0.00013625);(431.09822,0.00057364);(461.147913,0.00013756);(477.826636,0.00022032);(478.494253,0.00016792);(492.656006,0.0001461);(501.915085,0.00011648);(507.785455,0.00011994);(531.996883,0.00019983);(553.634935,0.0001789) | |
| LC-MS/MS | LC-ESI-QFT | Negative | high | View Spectrum | (50.371967,0.00053228);(51.411809,0.00027676);(51.972905,0.00028981);(52.200558,0.00031802);(52.311953,0.00049455);(52.96956,0.00031746);(53.594044,0.00043603);(54.775425,0.00026914);(56.052834,0.000448);(56.291158,0.00035599);(57.147305,0.00029254);(57.346115,0.00039351);(57.758426,0.00036082);(58.582885,0.00025928);(58.648652,0.00042089);(58.920058,0.00030199);(59.012498,0.01919065);(59.055198,0.00045436);(59.724547,0.00024793);(60.522948,0.00040946);(60.778383,0.00054045);(60.8787,0.00027602);(60.990412,0.00031136);(61.96282,0.00041914);(61.987015,0.00732518);(62.699021,0.00035288);(63.014623,0.00030276);(63.022688,0.11312116);(63.501882,0.0003268);(64.026011,0.00292605);(65.001953,0.05458679);(66.847149,0.00039248);(68.695809,0.00044111);(71.012514,0.00103219);(73.776653,0.00042775);(73.929266,0.00050189);(74.635198,0.00030563);(74.95719,0.00045188);(79.017782,0.00031237);(79.297893,0.0005365);(80.335104,0.00028473);(80.694682,0.00029417);(81.0331,0.00064074);(82.534493,0.00023594);(83.01251,0.01900488);(84.539259,0.00030087);(87.099488,0.00022853);(88.354649,0.00030472);(89.002009,0.00202205);(90.296001,0.00042076);(90.522602,0.00039134);(91.431998,0.00031127);(91.62892,0.000406);(93.033284,0.02079223);(93.253397,0.0003184);(95.11658,0.00038525);(96.114282,0.00028917);(97.12063,0.00036388);(97.439177,0.00029657);(98.295559,0.0002499);(99.347109,0.00050044);(99.924476,0.00666158);(104.910155,0.00030512);(105.033272,0.0079469);(107.012606,0.10305091);(107.097311,0.00039464);(107.639125,0.00029063);(108.015962,0.0046988);(108.380834,0.00025422);(108.449129,0.00028435);(108.749021,0.00029653);(110.451073,0.00029622);(113.493597,0.00053532);(117.033395,0.23217496);(118.036703,0.01748365);(119.048876,0.00162044);(120.019986,0.00031576);(121.028209,0.00964814);(123.007935,0.00026924);(126.733107,0.00037387);(127.08884,0.00036979);(127.7042,0.00048005);(128.012552,0.00048396);(132.020307,0.00112953);(133.028573,0.00087207);(135.044026,0.01607382);(137.417757,0.000358);(145.028417,0.00033466);(147.007814,0.00314928);(148.015594,0.00619344);(148.602898,0.00035831);(148.70988,0.00046452);(149.023369,0.04492948);(149.994587,0.00336587);(150.026719,0.00113386);(151.002634,0.06637356);(152.006232,0.00139186);(155.049227,0.00904025);(156.052513,0.00038525);(156.057022,0.0004205);(157.064951,0.0082271);(157.958584,0.00034265);(158.036615,0.00245775);(159.044103,0.09319601);(160.017148,0.00029792);(160.047645,0.00897847);(160.599757,0.0002859);(161.023347,0.04774111);(162.026823,0.00278754);(165.237234,0.00043272);(166.324874,0.00048308);(167.049471,0.00131694);(168.057356,0.0003751);(169.013631,0.00062691);(169.064991,0.02947183);(170.068579,0.00121567);(171.044311,0.01408714);(172.052283,0.00417619);(172.33051,0.00032485);(172.970176,0.00025225);(173.059849,0.00246605);(174.284549,0.00042946);(177.39182,0.00033642);(177.8345,0.00034048);(180.057362,0.00966155);(181.065194,0.02413817);(182.036697,0.00615636);(183.01137,0.00624436);(183.044364,0.04028426);(183.623197,0.00047028);(184.047804,0.00103356);(195.044449,0.01044847);(196.052361,0.02143701);(197.060346,0.03552775);(198.0315,0.00057313);(198.06349,0.00126416);(199.039462,0.01433556);(200.04707,0.00102717);(201.055152,0.03144967);(202.058348,0.0006287);(202.967221,0.00042722);(203.022367,0.00045598);(203.034303,0.00482195);(210.031181,0.00050943);(211.0397,0.02134266);(212.046845,0.00383825);(213.055232,0.00246032);(221.13346,0.00145527);(221.14654,0.00246591);(221.157265,0.00130125);(221.170576,0.00147145);(221.181026,0.00075897);(223.039692,0.00161677);(224.047503,0.01896516);(225.055386,0.05572565);(226.058789,0.00671049);(227.034663,0.02736948);(228.037626,0.0005543);(234.041535,0.00042599);(234.318914,0.00032105);(234.397609,0.00035398);(235.759945,0.00035129);(239.034612,0.03183314);(239.971451,0.00034069);(240.04268,0.03431901);(241.048966,0.00478275);(243.696123,0.00052741);(248.527676,0.00055157);(251.1398,0.00037344);(253.024683,0.00034939);(255.030515,0.00050578);(263.171564,0.00045811);(265.320665,0.00030682);(266.973165,0.00028972);(267.029919,0.01533966);(267.125417,0.00033245);(268.037709,0.2175564);(268.948781,0.00037392);(269.04557,1.0);(270.049001,0.16706107);(271.051249,0.02118513);(283.221745,0.00051246);(284.032574,0.00979745);(291.087841,0.00051187);(291.398005,0.00044007);(293.971209,0.00036675);(299.844317,0.00042784);(305.293129,0.00034376);(310.159998,0.00057687);(311.368952,0.00024687);(315.75654,0.00037464);(316.049874,0.00038775);(334.053661,0.00031938);(334.60076,0.00047178);(337.878924,0.00035913);(341.061822,0.00048597);(343.239746,0.00033417);(343.737114,0.00043646);(343.855722,0.00034447);(367.224662,0.00034529);(396.589032,0.00040361);(409.755862,0.00048473);(411.664518,0.0003663);(429.938866,0.00044976);(444.543586,0.00031569);(473.47694,0.00034616);(483.840119,0.00041794);(519.080069,0.00037149);(531.749913,0.00050364);(564.775064,0.00049054) | |
| LC-MS/MS | LC-ESI-QFT | Positive | high | View Spectrum | (50.938398,0.0001236);(51.778484,0.00011307);(51.897492,0.0000842);(53.0339,0.00012231);(53.319968,0.00008208);(53.50555,0.0001145);(53.671687,0.00013493);(53.843997,0.00011821);(54.437949,0.0001393);(54.503964,0.00007847);(54.571037,0.00012145);(54.660301,0.00014707);(54.940664,0.00007029);(56.004243,0.00012229);(57.03424,0.00115755);(57.070681,0.00034163);(57.167915,0.00015711);(57.672342,0.00013333);(58.335794,0.00007334);(58.59957,0.00013339);(59.061166,0.00028192);(59.799746,0.00014834);(62.336912,0.00011319);(62.549451,0.00010441);(63.481888,0.00008956);(63.805807,0.00015196);(63.948858,0.00008152);(67.036388,0.00011562);(67.888356,0.00011129);(67.890168,0.00022875);(68.431006,0.00010972);(68.715828,0.00014405);(69.034152,0.00655982);(70.442681,0.00015308);(73.047397,0.00070207);(74.481234,0.00012781);(74.799373,0.00009308);(75.652562,0.00008012);(77.096612,0.00016545);(77.692109,0.00012049);(77.858783,0.00017946);(78.28909,0.0001383);(78.405163,0.00011427);(78.574357,0.00011956);(79.836456,0.00014481);(80.082216,0.00009379);(80.666994,0.00013542);(82.841992,0.00013173);(83.59573,0.00014836);(85.028944,0.00319786);(87.044592,0.00245862);(88.118019,0.00007872);(89.060322,0.0001923);(89.303641,0.00014445);(91.057807,0.0013646);(91.597219,0.00015343);(93.908398,0.00012893);(94.702012,0.00013292);(97.028842,0.00447215);(98.787551,0.00013746);(98.975779,0.00011354);(99.474425,0.00012345);(104.065519,0.00013865);(104.191878,0.0001732);(104.353302,0.00013855);(105.553032,0.00008666);(106.574284,0.00015926);(107.575927,0.000158);(107.947176,0.00017656);(111.999041,0.00014418);(113.006308,0.00011419);(113.838425,0.00013905);(114.366294,0.00016872);(114.723299,0.00014242);(115.039112,0.00099088);(118.253213,0.00011623);(119.049233,0.00036453);(119.387757,0.00014458);(121.418253,0.00009398);(122.257972,0.00009361);(123.155091,0.00014602);(124.401554,0.00011238);(129.144626,0.00013848);(130.391789,0.00013837);(134.780708,0.00011873);(135.808056,0.00011839);(145.028297,0.00030862);(145.638707,0.00010956);(146.897156,0.00011666);(148.035142,0.00018514);(149.288008,0.00008601);(153.018267,0.00571433);(167.512673,0.00018246);(172.006126,0.00014178);(173.707387,0.00013791);(174.957782,0.00012674);(186.958365,0.00014348);(187.803942,0.00012118);(197.695722,0.00018);(199.308533,0.00012676);(213.619344,0.00471092);(213.634545,0.00614003);(214.276429,0.00020039);(225.043155,0.00072413);(226.802771,0.00017168);(230.331913,0.00008113);(230.485929,0.00013099);(235.21349,0.00015271);(238.990086,0.00013826);(241.61032,0.00014409);(249.837799,0.00013244);(258.05899,0.00015337);(258.963187,0.00016999);(263.60638,0.000116);(263.901606,0.00019809);(263.966008,0.00009948);(264.908274,0.00027612);(270.052099,0.00016556);(271.060003,1.0);(272.0634,0.1644795);(272.500768,0.00015996);(273.065516,0.02136027);(273.867218,0.00014812);(274.067893,0.00082468);(274.8937,0.00015756);(275.901412,0.00016279);(279.406438,0.00010885);(281.911776,0.00373619);(285.00957,0.00039925);(287.055234,0.00060433);(287.799389,0.0001637);(288.908533,0.00015276);(291.28844,0.0001773);(291.943035,0.00014597);(296.659876,0.00015303);(297.162085,0.00009349);(298.345904,0.0006244);(299.225767,0.0001711);(304.197059,0.0000918);(304.95027,0.00011259);(306.919914,0.00430486);(310.844765,0.00012957);(321.869127,0.00010274);(322.914773,0.00097306);(360.839188,0.00358945);(366.583498,0.00014396);(375.43913,0.00013922);(378.848614,0.00021561);(392.740474,0.00016615);(418.262775,0.00013705);(419.852872,0.00087933);(422.228373,0.00010247);(424.597345,0.00015849);(433.855446,0.000096);(498.570152,0.00013442);(509.467749,0.00014675);(514.782027,0.00008044);(516.443307,0.00009894);(550.627992,0.00167531);(567.670284,0.00018863) | |
| LC-MS/MS | LC-ESI-QFT | Positive | high | View Spectrum | (50.679757,0.00021649);(51.512191,0.00021388);(51.636893,0.00015819);(51.940589,0.0002184);(53.059218,0.00023642);(55.362872,0.00014329);(55.459044,0.00021727);(56.719893,0.00020372);(57.034242,0.00673431);(57.070635,0.00070348);(57.789405,0.00024712);(58.065756,0.00023309);(59.061117,0.0004859);(61.011296,0.00044201);(61.136022,0.00019019);(61.192486,0.00016705);(63.977078,0.00013729);(65.039295,0.00056093);(65.753335,0.00022803);(66.868986,0.00012742);(67.018586,0.0272494);(67.746269,0.00022405);(67.890213,0.00018938);(68.997828,0.01458668);(69.034208,0.0140761);(70.437622,0.00019169);(70.721337,0.00015807);(71.624644,0.00024483);(73.047422,0.00141674);(73.939221,0.00019064);(75.910878,0.00031231);(76.395293,0.00015285);(76.885591,0.00023438);(77.134778,0.0002102);(77.78502,0.00026615);(78.208383,0.00021232);(78.602767,0.00019553);(78.68612,0.0002987);(79.303079,0.00019805);(81.034024,0.00056263);(81.331475,0.00023943);(82.438376,0.0002075);(83.778113,0.00024077);(84.607017,0.00021712);(85.028943,0.0081033);(85.724868,0.00017307);(87.044549,0.00076698);(88.621258,0.00018433);(89.498503,0.00025411);(89.741719,0.00025076);(90.518462,0.00031082);(91.054804,0.01642436);(91.057741,0.00264545);(92.025229,0.00025608);(92.058033,0.00025869);(92.698601,0.00022936);(93.763983,0.00020496);(93.860073,0.00013358);(95.74976,0.00022151);(97.028881,0.00507395);(98.975883,0.00023379);(99.1764,0.00019208);(100.438237,0.00021627);(100.766556,0.00018211);(101.493644,0.00024837);(101.742946,0.00015146);(102.761109,0.00021837);(105.92475,0.00064235);(106.075472,0.00026437);(109.028663,0.00037558);(111.003245,0.00024469);(111.00798,0.0010946);(114.308729,0.00025228);(115.054694,0.00026896);(115.895103,0.00019819);(117.217965,0.00034906);(119.049395,0.10085353);(120.052768,0.00922867);(121.028655,0.0306296);(121.61756,0.00017246);(122.032032,0.000746);(122.83359,0.00025496);(124.010107,0.00017961);(124.37952,0.00029351);(125.023518,0.00165645);(127.039196,0.00070805);(127.167973,0.000152);(127.21549,0.00015439);(127.740991,0.00014683);(129.018306,0.00887757);(131.049144,0.00030649);(135.952285,0.0002629);(141.070113,0.00097153);(141.685214,0.00024448);(145.028452,0.02807268);(146.031702,0.00065436);(146.974281,0.0012701);(150.252631,0.00019983);(152.872665,0.00024248);(153.018319,0.22982999);(153.613732,0.00023419);(154.021621,0.01650532);(155.022689,0.00073648);(158.806163,0.00025414);(163.038996,0.02146152);(163.233125,0.00014759);(164.042655,0.00078537);(166.191247,0.00029636);(168.566956,0.00026826);(168.802788,0.00021232);(169.064792,0.00203535);(171.028863,0.03046045);(172.031904,0.00094118);(173.059337,0.00089178);(175.250181,0.00021458);(182.66251,0.00017206);(184.815824,0.00028192);(187.039142,0.00592061);(194.013917,0.00031303);(195.539006,0.00024704);(197.059579,0.00330103);(202.062008,0.00058904);(203.070264,0.00666749);(203.635476,0.0001498);(205.28931,0.00025475);(209.893514,0.0001458);(209.950682,0.00021038);(211.039016,0.00120873);(212.480399,0.0002105);(215.069967,0.00028859);(220.973479,0.00029749);(220.98746,0.00078953);(221.008146,0.00088615);(221.019564,0.00081629);(221.028609,0.00029403);(221.544729,0.00015166);(222.762501,0.00018109);(222.898746,0.00663516);(225.043424,0.00289555);(225.054547,0.01562742);(226.058448,0.00117161);(227.779809,0.00023936);(229.049583,0.01213404);(229.895353,0.00020397);(230.053221,0.00032774);(233.891858,0.00035133);(234.899488,0.00022349);(237.423715,0.00023738);(238.912748,0.00030768);(240.909092,0.0115485);(243.065195,0.01501899);(244.06848,0.00046216);(247.060317,0.00346546);(253.049646,0.00150965);(260.660469,0.0002609);(261.505669,0.00027459);(264.908719,0.00058632);(267.983232,0.00027367);(270.409143,0.00025471);(271.060114,1.0);(272.063402,0.16162558);(273.065577,0.02270632);(274.067687,0.00080009);(274.768348,0.00019897);(280.354894,0.00026446);(281.912064,0.00351743);(282.920085,0.00025678);(286.776429,0.00025476);(312.392232,0.00018744);(326.821981,0.00014382);(333.484704,0.00022468);(334.843969,0.00021855);(336.83664,0.00028789);(344.922789,0.00034881);(353.841686,0.0003632);(355.180243,0.0001714);(360.839552,0.00123809);(363.010813,0.00018317);(369.838477,0.00027455);(371.898483,0.00015385);(374.207707,0.00021055);(411.617293,0.00019781);(443.615648,0.00022454);(447.860898,0.00026833);(469.308322,0.00027849);(472.132074,0.00027181);(491.619246,0.00019588);(494.894554,0.00029625);(500.215865,0.00016939);(503.493309,0.00025709);(525.789981,0.00019876);(539.397464,0.00026506);(546.593889,0.00024319);(546.950746,0.00020663);(564.34824,0.00030393);(568.137113,0.00013885) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (43.01838972,0.4868088391);(73.0289544,1.000171019);(103.0395191,1.003493424);(119.0344337,0.3997751704);(121.0500838,0.739409448);(131.0344337,0.2893298339);(133.0500838,3.13032529);(151.0606485,2.1054855);(161.0449984,0.3964227644);(163.0606485,0.8985492272);(255.0657338,0.9495147166);(265.0923425,0.4616211344);(271.0606485,30.96685571);(275.0919486,0.3235712585);(277.1075986,0.3235712585);(279.1232487,0.3235712585);(283.1545488,0.2777233958);(295.1029072,0.9417223895);(397.0923425,1.408803802);(399.1079926,0.3687465277);(415.1029072,13.42439117);(417.1185573,1.136642379);(433.1134719,12.72910139);(473.1083865,1.637288849);(475.1240366,1.394781358);(477.1396866,1.072089583);(479.1553367,0.5482588992);(529.1346012,1.274590695);(533.1295159,0.5371291401);(547.1451659,10.34253064);(565.1557306,9.107723933) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (43.01838972,0.9377064255);(45.03403978,0.5321379128);(73.0289544,0.4004471316);(103.0395191,0.4736303872);(115.0395191,0.9495039738);(133.0500838,3.561196373);(151.0606485,0.347183595);(161.0449984,0.402065723);(163.0606485,2.425530422);(165.0762985,0.6962107179);(229.0500838,0.4687439159);(241.0500838,1.699279879);(253.0500838,3.202905706);(255.0657338,0.5311167234);(265.0923425,0.4242335442);(267.1079926,0.3532356208);(271.0606485,53.46608741);(277.0923425,0.5091680369);(295.1029072,0.566027003);(311.0555631,0.4477181592);(339.0716071,0.3537822423);(371.0766924,0.3682265275);(397.0923425,1.257405686);(413.0872571,0.3097570796);(415.1029072,12.79253076);(417.1185573,0.9068979353);(433.1134719,7.417444189);(529.1346012,0.7288411698);(535.1451659,0.4998219841);(547.1451659,2.336792458);(565.1557306,0.6343713115) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (43.01838972,2.623170337);(55.01838972,1.659838166);(56.99765427,4.26512632);(59.01330434,1.205782091);(73.0289544,1.01207868);(79.01838972,1.130348969);(103.0395191,2.044614114);(105.0551691,1.150515903);(117.0551691,1.227597131);(119.0344337,0.8377479553);(119.0496898,2.429320563);(133.0500838,3.230546952);(145.0289544,0.9127433967);(153.0187836,1.000446454);(161.0449984,1.865482138);(163.0606485,6.133040697);(229.0500838,1.77870377);(241.0500838,8.451474617);(253.0500838,4.401754172);(255.0657338,1.051730971);(271.0606485,34.1198639);(275.0919486,1.159841104);(277.1075986,1.159841104);(279.1232487,1.159841104);(291.0716071,0.831193125);(339.0716071,1.039514856);(343.0817778,1.366388729);(399.0927364,1.042136559);(415.1029072,6.587848531);(433.1134719,1.152051314);(547.1451659,1.969416273) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (73.0289544,0.9138749162);(89.02386902,0.6717450689);(93.03403978,0.5029861322);(103.0395191,0.7583703135);(117.0187836,2.221190689);(119.0344337,2.148130545);(131.0344337,3.807442099);(149.0449984,6.820182101);(221.0661278,0.4897429756);(265.0923425,1.305833574);(269.0449984,17.19476215);(293.0449984,1.531196301);(293.0872571,0.6097616592);(309.039913,1.986676459);(323.0555631,0.8542254384);(339.0504777,1.7376881);(413.0872571,9.575075489);(415.1029072,0.4813245876);(427.0665217,0.4923478466);(429.0821717,0.4680715914);(431.0978218,7.465985494);(441.0821717,2.036790716);(455.0978218,0.9791621559);(459.0927364,1.061895429);(461.1083865,0.7696333151);(473.1083865,0.6630490274);(515.1189512,3.144949333);(531.1138658,1.791384957);(533.1295159,7.346677415);(545.1295159,6.047665887);(563.1400805,14.12217823) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (43.01838972,0.8981449253);(59.01330434,1.087495659);(73.0289544,1.356611675);(101.023869,1.234640329);(103.0395191,0.5624844382);(117.0187836,5.891240657);(119.0344337,4.758520833);(131.0344337,6.380825139);(133.0500838,1.555864476);(149.0449984,6.900751611);(161.0449984,0.5435862386);(251.0344337,1.49483325);(263.0766924,0.5047020905);(269.0449984,31.24059539);(295.0606485,1.480408759);(311.0555631,2.423327396);(327.0504777,0.4980435662);(341.0661278,1.206497538);(397.0923425,0.5510241547);(401.0872571,0.5371891223);(413.0872571,1.231602678);(413.0872571,7.527138193);(415.1029072,0.8938605003);(431.0978218,7.735055835);(443.0978218,0.5164719734);(473.1083865,0.4576252135);(515.1189512,2.420284212);(531.1138658,1.258548607);(533.1295159,2.53574527);(545.1295159,3.095308753);(563.1400805,1.221571519) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00273965,0.6295740534);(43.01838972,3.152300287);(45.03403978,0.8959542621);(59.01330434,4.366552294);(71.01330434,0.8078199315);(72.99256889,0.8375562458);(73.0289544,2.324523911);(87.00821896,1.319823625);(89.02386902,1.472020011);(101.023869,2.928151076);(103.0395191,3.011469124);(105.0551691,1.082619086);(117.0187836,2.56897761);(117.0340398,3.346442678);(119.0344337,3.305067709);(131.0344337,11.84134021);(133.0500838,1.199040532);(149.0449984,6.831728003);(151.0031336,1.19345735);(161.0449984,2.162182533);(201.0551691,0.6490319014);(227.0344337,4.135040785);(239.0344337,1.17337629);(251.0344337,3.230443651);(253.0500838,0.5901545538);(269.0449984,30.03680043);(309.039913,1.164454982);(311.0555631,1.229932234);(341.0661278,0.7390520378);(399.0716071,0.7949567123);(413.0872571,0.980155882) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Celery leaves | Herbs and Spices | Publications | Show | |
| Celery stalks | Vegetables, Other vegetables | Publications | Show | |
| Roman camomile | Herbs and Spices | Publications | Show |
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