PhytoHub: Showing entry for Iriflophenone

Iriflophenone

Identification

PhytoHub ID

PHUB002546

Name

Iriflophenone

Systematic Name

Not Available

Synonyms

(4-hydroxyphenyl)-(2,4,6-trihydroxyphenyl)methanone
2,4,4',6-Tetrahydroxybenzophenone
Iriflopheone

CAS Number

52591-10-3

Average Mass

246.218

Monoisotopic Mass

246.052823422

Chemical Formula

C₁₃H₁₀O₅

IUPAC Name

2-(4-hydroxybenzoyl)benzene-1,3,5-triol

InChI Key

AOJWDTJDEGSHOA-UHFFFAOYSA-N

InChI Identifier

InChI=1S/C13H10O5/c14-8-3-1-7(2-4-8)13(18)12-10(16)5-9(15)6-11(12)17/h1-6,14-17H

SMILES

OC1=CC=C(C=C1)C(=O)C1=C(O)C=C(O)C=C1O

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 3.20e-01 g/l
LogS (ALOGPS): -2.89
LogP (ALOGPS): 2.11
Hydrogen Acceptors: 5
Hydrogen Donors: 4
Rotatable Bond Count: 2
Polar Surface Area: 97.99000000000001
Refractivity: 64.5571
Polarizability: 23.58277824576804
Formal Charge: 0
Physiological Charge: -1
pKa (strongest basic): -6.3307677401925835
pKa (strongest acidic): 6.90738249995495
Number of Rings: 2
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: Yes
Veber's Rule: No
MDDR-like Rule: No

External Links

PubChem: 11311158
HMDB: HMDB0253583
KNApSAcK: C00042626

Taxonomy as Food Phytochemical

Family: Polyphenols
Class: Miscellaneous polyphenols
Sub-class: Not Available

Classyfire Taxonomy

Kingdom Name: Organic compounds
Class: Benzene and substituted derivatives
Super-class: Benzenoids
Sub-class: Benzophenones
Direct Parent Name: Benzophenones
Alternative Parent Names: ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Aryl-phenylketones", "Benzoyl derivatives", "Diphenylmethanes", "Hydrocarbon derivatives", "Organic oxides", "Phloroglucinols and derivatives", "Polyols", "Vinylogous acids"]
External Descriptor Annotations: Not Available
Substituent Names: ["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Aromatic homomonocyclic compound", "Aryl ketone", "Aryl-phenylketone", "Benzenetriol", "Benzophenone", "Benzoyl", "Diphenylmethane", "Hydrocarbon derivative", "Ketone", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Phenol", "Phloroglucinol derivative", "Polyol", "Vinylogous acid"]

Spectra from Phytohub

Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,0.804868225);(41.00219012,1.07374704);(43.01783932,0.8640204301);(53.00219012,0.9374789905);(57.03348852,0.7945404855);(67.01783932,0.8059121783);(68.99710422,1.040104691);(79.01783932,1.433012302);(83.01275342,1.030772401);(93.03348852,1.125850107);(94.04131312,1.445543118);(95.04913772,0.9847508094);(111.0076675,0.8999343524);(120.020578,2.56432691);(121.0284026,6.242460712);(125.0233167,2.228733764);(152.0104062,2.156224807);(153.0182308,10.36568345);(154.0216295,0.83554813);(176.0104062,1.184993227);(202.0260554,1.329727472);(203.03388,0.7305111963);(204.0417046,0.7933515504);(215.03388,1.106657223);(216.0417046,0.9696034346);(217.0495292,2.581523998);(218.0573538,2.453690788);(228.0417046,2.732322599);(229.0495292,2.705908079);(246.0522679,10.48774873);(247.0556636,1.561580261)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(27.02292522,0.804868225);(41.00219012,1.07374704);(43.01783932,0.8640204301);(53.00219012,0.9374789905);(57.03348852,0.7945404855);(67.01783932,0.8059121783);(68.99710422,1.040104691);(79.01783932,1.433012302);(83.01275342,1.030772401);(93.03348852,1.125850107);(94.04131312,1.445543118);(95.04913772,0.9847508094);(111.0076675,0.8999343524);(120.020578,2.56432691);(121.0284026,6.242460712);(125.0233167,2.228733764);(152.0104062,2.156224807);(153.0182308,10.36568345);(154.0216295,0.83554813);(176.0104062,1.184993227);(202.0260554,1.329727472);(203.03388,0.7305111963);(204.0417046,0.7933515504);(215.03388,1.106657223);(216.0417046,0.9696034346);(217.0495292,2.581523998);(218.0573538,2.453690788);(228.0417046,2.732322599);(229.0495292,2.705908079);(246.0522679,10.48774873);(247.0556636,1.561580261)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(25.00727602,0.740863022);(27.02292522,1.769612226);(57.01550142,0.8858106248);(71.03115062,1.07581184);(73.04679982,12.30797516);(74.04796012,1.053147112);(89.04171392,0.6969783745);(91.01783932,0.7039041475);(121.0284026,2.361726831);(151.0573631,0.9768463005);(152.0104062,1.318673151);(153.0182308,10.63038051);(154.0216295,0.8568846042);(165.0730123,1.066892835);(176.0104062,0.6134276368);(177.036628,1.221277745);(193.0679264,3.605697651);(215.03388,1.051591166);(216.0417046,0.615465003);(217.0495292,2.301695313);(246.0522679,3.189193472);(247.0600925,1.951292986);(275.0734038,0.8786404156);(285.0577546,0.8023385735);(300.0812284,1.114300334);(301.089053,1.616040039);(302.0604933,0.7504490136);(303.0683179,4.997176996);(304.0708489,1.112710852);(317.0839671,0.9897693536);(318.0917917,2.203551619)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(41.00219012,1.014921463);(57.01550142,0.7758436939);(71.03115062,1.060015735);(73.04679982,11.54021217);(74.04796012,0.9874525221);(83.01275342,0.9011117824);(85.02840262,1.035758803);(89.04171392,0.8446508006);(95.04913772,0.7299223004);(115.0573631,0.7538284381);(120.020578,1.178574315);(121.0284026,7.099506956);(153.0182308,2.087605197);(197.0628405,1.192611747);(209.0264562,0.977885065);(223.0421054,1.125042235);(225.0577546,3.157448918);(246.0522679,3.179125478);(247.0600925,2.068612168);(259.0421054,0.7378971605);(275.0734038,1.776598287);(285.0577546,0.8509605954);(289.089053,1.063929599);(290.0968776,1.011250767);(300.0812284,1.533006783);(301.089053,1.959732771);(302.0604933,0.8192329234);(303.0683179,5.508214628);(304.0708489,1.226502523);(317.0839671,1.080488649);(318.0917917,2.566537722)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(41.00219012,1.356514442);(43.01783932,1.066521495);(57.01550142,0.8416929233);(71.03115062,1.108022774);(73.04679982,12.06603469);(74.04796012,1.032445176);(94.04131312,0.6944660318);(95.04913772,0.7985482031);(113.0417139,1.35558836);(115.0573631,1.074480919);(120.020578,1.231950753);(121.0284026,7.632686956);(135.0440518,0.7007905097);(153.0182308,2.31960531);(197.0628405,0.9496268836);(209.0264562,1.092566568);(223.0421054,1.175994259);(225.0577546,3.630015493);(246.0522679,3.329364669);(247.0600925,2.211411352);(275.0734038,1.38185662);(285.0577546,0.9287570883);(289.089053,1.112113894);(290.0968776,0.7742497783);(300.0812284,1.280939827);(301.089053,1.844058516);(302.0604933,0.8563351533);(303.0683179,6.175765523);(304.0708489,1.375144671);(317.0839671,1.129422887);(318.0917917,2.770645734)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(25.00727602,1.395993334);(27.02292522,2.407070554);(73.01041552,1.335803497);(73.04679982,12.33062531);(74.04796012,1.0550852);(89.04171392,1.599955817);(121.0284026,0.8989289517);(193.0679264,2.119645634);(209.0264562,0.8398246666);(223.0421054,1.391245494);(224.04993,0.8381277426);(225.0577546,7.261290219);(226.059997,1.205543779);(289.089053,1.635681235);(301.089053,0.8861050798);(303.0683179,4.319107456);(304.0708489,0.9617265389);(305.1023643,0.9830325876);(316.0761425,0.963789814);(317.0839671,4.151290122);(318.0865423,0.972073777);(318.0917917,2.320512748);(319.0996163,1.805743101);(347.1129276,0.9897068707);(372.1207522,1.001465095);(373.1285768,0.7971549173);(374.1000171,0.9452675991);(375.1078417,7.333716754);(376.1099902,2.259401546);(377.1080866,0.8887993267);(390.1313155,1.073011233)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(25.00727602,1.534658889);(27.02292522,2.603091098);(73.04679982,12.80607597);(74.04796012,1.095767723);(113.0417139,1.067743773);(121.0284026,0.9149241006);(141.0730123,0.8324724734);(192.0601018,0.8125162501);(193.0679264,2.165679325);(209.0264562,0.9459348933);(223.0421054,1.456130594);(224.04993,0.8547347336);(225.0577546,7.548856774);(226.059997,1.253286543);(289.089053,1.716462298);(301.089053,0.9376834513);(303.0683179,4.609704718);(304.0708489,1.026433218);(316.0761425,0.9828867224);(317.0839671,4.274260242);(318.0865423,1.000868688);(318.0917917,2.370812862);(319.0996163,1.841522801);(347.1129276,1.102709248);(372.1207522,0.8385546659);(373.1285768,0.8129500567);(374.1000171,0.9639975011);(375.1078417,7.971802935);(376.1099902,2.455985754);(377.1080866,0.96613127);(390.1313155,1.111536346)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,0.9659375097);(73.01041552,1.04200214);(73.04679982,11.20042526);(74.04796012,0.9583782352);(89.04171392,0.8760585626);(99.02606472,1.150048196);(113.0417139,1.347733386);(115.0573631,1.58499092);(121.0284026,7.162190991);(213.0761518,0.8539533849);(225.0577546,1.343625443);(281.06598,1.006312486);(297.0972784,2.178897776);(300.0812284,0.8626874501);(301.089053,1.140476025);(303.0683179,4.037025065);(304.0708489,0.8989158484);(316.0761425,1.088159269);(317.0839671,4.356125639);(318.0865423,1.020038441);(318.0917917,2.458373248);(319.0996163,1.966228235);(347.1129276,2.775122061);(362.1364014,0.8950605147);(372.1207522,1.095711052);(373.1285768,0.8721736357);(374.1000171,1.034224918);(375.1078417,7.298516589);(376.1099902,2.248556934);(377.1080866,0.884533293);(390.1313155,1.260740391)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(71.03115062,1.050329309);(73.04679982,14.16637456);(74.04796012,1.212163354);(89.04171392,1.494673878);(115.0573631,0.7847592405);(120.020578,0.8233116128);(121.0284026,8.164845548);(135.0440518,1.044506664);(225.0577546,1.225810979);(232.0550159,0.8515465092);(233.0628405,0.9259158642);(235.0784897,0.960423393);(269.1023643,1.742739157);(295.0816292,0.9906422086);(297.0972784,3.419195049);(298.0991502,0.8597209359);(303.0683179,2.592735941);(316.0761425,0.835602342);(317.0839671,3.440603776);(318.0865423,0.8056581472);(318.0917917,2.001255508);(319.0996163,1.486971799);(347.1129276,1.857465587);(361.1285768,0.9351388944);(362.1364014,0.8780482769);(372.1207522,1.53568242);(373.1285768,1.214170694);(375.1078417,5.429230032);(376.1099902,1.672659463);(389.1234909,0.9565107446);(390.1313155,2.256829751)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,2.687903266);(71.03115062,0.7890222573);(73.04679982,13.76703077);(74.04796012,1.177993008);(121.0284026,1.108145058);(165.0730123,0.782480878);(177.036628,0.9757151733);(193.0679264,2.555059214);(295.0816292,0.8384852502);(296.0894538,0.7691899148);(297.0972784,7.357304193);(298.0991502,1.849917409);(299.0966756,0.7623567016);(361.1285768,1.731412579);(373.1285768,0.811453854);(375.1078417,4.853596759);(376.1099902,1.495316002);(388.1156663,0.8892599746);(389.1234909,3.349486434);(390.1256855,1.070422391);(390.1313155,2.96894525);(391.133512,0.9492551849);(391.1391401,1.666112302);(419.1524514,1.902433755);(420.1543395,0.7265993709);(445.1681006,0.7318916865);(446.1395409,0.8678586129);(447.1473655,8.367688247);(448.1492975,3.292687974);(449.1474673,1.533785341);(462.1708393,1.010643679)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,3.062866858);(71.03115062,0.6275138989);(73.04679982,12.29157357);(74.04796012,1.05174369);(115.0573631,2.977336524);(121.0284026,0.8623297104);(177.036628,0.6984695641);(192.0601018,0.6543883925);(193.0679264,1.914212714);(295.0816292,0.6668520991);(297.0972784,5.628390506);(298.0991502,1.415200094);(361.1285768,1.302095222);(372.1207522,0.8437540654);(373.1285768,1.037086535);(375.1078417,6.657936382);(376.1099902,2.051204356);(377.1080866,0.8068990899);(388.1156663,1.03447686);(389.1234909,3.909583552);(390.1256855,1.249417144);(390.1313155,3.429965077);(391.133512,1.096656172);(391.1391401,1.927411582);(419.1524514,1.959179296);(420.1543395,0.7482722801);(446.1395409,1.035319353);(447.1473655,9.178394514);(448.1492975,3.611701147);(449.1474673,1.682386645);(462.1708393,0.6675614446)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(71.03115062,0.7817221371);(73.04679982,13.45444129);(74.04796012,1.151245904);(115.0573631,2.271426765);(120.020578,0.8033905199);(121.0284026,10.01048058);(122.0317936,0.7994103131);(213.0761518,1.680674276);(226.0839764,0.7397284665);(228.0996256,0.7793564403);(229.1074502,1.349061251);(233.0628405,1.165750616);(297.0972784,1.168134999);(349.1285768,0.9873707096);(369.1368022,2.705893774);(370.1384913,0.9114959707);(375.1078417,3.768741966);(376.1099902,1.161089487);(388.1156663,0.861394773);(389.1234909,3.337725571);(390.1256855,1.066663877);(390.1313155,2.881494565);(391.133512,0.9212947445);(391.1391401,1.6573358);(419.1524514,1.62368088);(445.1681006,0.7251201446);(446.1395409,0.8598290902);(447.1473655,6.914079098);(448.1492975,2.720692314);(449.1474673,1.267340854);(462.1708393,0.9939190421)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(71.03115062,0.6204959108);(73.04679982,15.33720687);(74.04796012,1.312347068);(121.0284026,1.180230822);(192.0601018,0.6763277235);(193.0679264,2.615397393);(228.0996256,0.6186181269);(368.1289776,0.652089732);(369.1368022,7.607903235);(370.1384913,2.562766214);(371.1362092,1.224002609);(433.1681006,0.6511840026);(444.160276,0.7005587251);(445.1681006,0.7107851621);(447.1473655,3.738796426);(448.1492975,1.471217577);(449.1474673,0.6853160613);(460.1551901,0.8815563274);(461.1630147,3.463512873);(462.1649893,1.402702896);(462.1708393,3.993943984);(463.1632433,0.6505337334);(463.1728155,1.618123643);(463.1786639,1.703485571);(464.1710705,0.7504045343);(464.1806417,0.6904130316);(518.1790647,0.9137593642);(519.1868893,11.86264346);(520.1886821,5.68121605);(521.1869859,2.997684193);(522.1876096,0.9226755184)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(41.03857442,0.7611358879);(55.05422362,1.126139788);(56.06204822,0.6400319651);(57.06987282,2.357660625);(58.07769742,0.6662397929);(59.03115062,1.2980697);(59.08552202,0.8027725692);(115.0937474,0.9688781345);(153.0182308,4.715584494);(155.03388,1.624018629);(177.036628,1.041808805);(179.0522772,1.602889017);(217.0495292,0.7204565505);(235.114874,0.7840787768);(246.0522679,3.771640411);(247.0600925,3.882548693);(289.0526687,1.877036139);(302.0604933,1.187908438);(303.0683179,33.54186559);(304.0708489,7.468696398);(304.0761425,1.834666566);(305.0691843,2.226659867);(305.0839671,2.162485337);(345.1152655,2.639533397);(346.1179172,0.6787554161)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(41.03857442,0.7933445825);(55.05422362,1.178397197);(56.06204822,0.6701508636);(57.06987282,2.467065547);(58.07769742,0.6966839244);(59.03115062,1.128479447);(59.08552202,0.8394556282);(115.0937474,0.8517122177);(121.0284026,3.084302132);(123.0440518,1.225825545);(209.0264562,1.322863075);(211.0421054,1.861842212);(246.0522679,3.674613797);(247.0600925,3.565532046);(267.1047022,0.9260339835);(277.089053,0.6456845096);(289.0526687,2.043206918);(302.0604933,1.211739349);(303.0683179,35.48715031);(304.0708489,7.901848841);(304.0761425,1.908090619);(305.0691843,2.355796614);(305.0839671,2.175829235);(345.1152655,2.16796686)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(41.03857442,0.8052223995);(55.05422362,1.197762843);(57.06987282,2.507609021);(58.07769742,0.7079571439);(59.03115062,1.145374845);(59.08552202,0.853039073);(115.0937474,0.866567365);(121.0284026,3.133328859);(123.0440518,1.244178391);(209.0264562,1.342668751);(211.0421054,1.889717389);(246.0522679,3.73361162);(247.0600925,3.620700783);(267.1047022,0.9434448172);(289.0526687,2.073797456);(302.0604933,1.231861298);(303.0683179,36.06015794);(304.0708489,8.029439239);(304.0761425,1.942712562);(305.0691843,2.393835437);(305.0839671,2.21391508);(345.1152655,2.20640098)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,0.9170559041);(55.05422362,1.348450287);(57.06987282,2.360041734);(59.08552202,0.8378431286);(73.01041552,0.79520418);(115.0937474,1.832588141);(131.0886615,0.8704644179);(267.1047022,3.036772381);(285.0577546,0.9519064965);(301.0526687,0.9708190833);(303.0683179,5.056044154);(304.0708489,1.125818678);(331.1360006,0.7294501091);(343.1360006,0.8381595042);(359.0765433,2.393793587);(359.1309147,2.482850559);(361.0921925,8.392605373);(361.1465639,2.107584697);(362.0942912,2.489164011);(363.0922842,0.9884910878);(363.1078417,2.701245883);(364.1099447,0.8019733927);(389.1598752,0.9969770199);(403.1391401,2.470498959);(404.1413777,0.8179130956);(417.1547893,4.214488086);(418.1570669,1.443740274);(418.1626139,0.9576442348);(419.1704385,1.725374572);(459.2017369,2.34629324);(460.2041201,0.884664875)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,1.029531304);(55.05422362,1.419226658);(57.06987282,2.451426058);(59.08552202,0.8848522306);(73.01041552,0.7754816336);(115.0937474,1.922954666);(131.0886615,0.8625149721);(209.0264562,0.7715490671);(267.1047022,3.138314455);(285.0577546,1.057646845);(301.0526687,1.032606264);(303.0683179,5.350149601);(304.0708489,1.191306517);(331.1360006,0.7627239798);(343.1360006,0.8870542024);(359.0765433,2.533816493);(359.1309147,2.54076569);(361.0921925,8.983508895);(361.1465639,2.147332656);(362.0942912,2.66442017);(363.0922842,1.058088411);(363.1078417,2.706944594);(364.1099447,0.8036652841);(403.1391401,2.475710872);(404.1413777,0.8196386143);(417.1547893,4.549736666);(418.1570669,1.558585035);(418.1626139,0.9601353551);(419.1704385,1.729442987);(459.2017369,2.351711422);(460.2041201,0.886707789)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(55.05422362,1.392340791);(57.06987282,2.430183136);(59.08552202,0.8657371624);(73.01041552,0.7527250555);(115.0937474,1.602232562);(121.0284026,3.540591069);(131.0886615,0.7948365692);(157.1043107,0.8971612773);(285.0577546,1.035440601);(301.0526687,0.9690388185);(303.0683179,4.987877918);(304.0708489,1.110640246);(325.1285768,1.091010765);(343.1360006,1.041702089);(359.0765433,2.473391774);(359.1309147,2.281649157);(361.0921925,8.338325166);(361.1465639,2.017092987);(362.0942912,2.473065037);(363.0922842,0.9820979002);(363.1078417,2.758511519);(364.1099447,0.818974998);(389.1598752,1.808031384);(403.1391401,2.522872826);(404.1413777,0.8352526179);(417.1547893,4.406107412);(418.1570669,1.509382537);(418.1626139,0.9110932364);(419.1704385,1.766339587);(459.2017369,2.400829522);(460.2041201,0.9052276639)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(55.05422362,1.845366238);(56.06204822,0.9144135487);(57.06987282,3.486269724);(59.08552202,1.122645831);(115.0937474,2.160733554);(121.0284026,4.389328318);(131.0886615,1.051260187);(285.0577546,0.8009261293);(301.0526687,0.7605163259);(303.0683179,3.54007191);(304.0708489,0.7882603386);(325.1285768,1.486833193);(343.1360006,1.064527636);(359.0765433,2.000425283);(359.1309147,3.165044032);(360.1335998,0.8502692518);(361.0921925,6.522479798);(361.1465639,2.371977396);(362.0942912,1.934503203);(363.0922842,0.7682254632);(363.1078417,2.307625907);(381.1911736,1.028644636);(389.1598752,1.473524304);(403.1391401,2.110502949);(404.1413777,0.6987284872);(417.1547893,4.422203643);(418.1570669,1.514896559);(418.1626139,0.8603645859);(419.1704385,1.596633743);(459.2017369,2.138480334);(460.2041201,0.8063094608)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(25.00727602,0.8783631912);(27.02292522,1.18256038);(55.05422362,0.7929559189);(57.06987282,2.582726635);(73.01041552,1.02227413);(131.0886615,1.066417352);(179.0522772,0.963358175);(199.114874,0.8187178445);(381.1911736,3.078902333);(382.1933811,0.9864905937);(417.1547893,5.201245076);(418.1570669,1.781769657);(445.222472,0.7867911952);(473.1630147,2.980289757);(473.2173861,2.928697461);(474.1650264,1.240361414);(474.2198003,1.137921484);(475.1786639,11.28024327);(475.2330353,1.71696982);(476.1806787,4.698088666);(477.1790179,2.171257375);(477.1943131,2.608829932);(478.196331,1.087329753);(503.2463466,0.9461840379);(531.2412607,4.310606587);(532.2434164,1.993500738);(533.2420986,0.9157357623);(533.2569099,1.242173609);(573.2882083,4.081097752);(574.2904525,2.028085087);(575.2893881,0.9337180536)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(25.00727602,0.8165079691);(27.02292522,1.099283285);(57.06987282,2.026984259);(73.01041552,0.8816141693);(131.0886615,0.9247722147);(157.1043107,1.165575994);(381.1911736,1.941943103);(399.144226,0.9555239854);(417.1547893,6.186298817);(418.1570669,2.119215564);(419.1554834,0.8179732728);(473.1630147,3.603209133);(473.2173861,2.54023336);(474.1650264,1.499613105);(474.2198003,0.9869869292);(475.1633636,0.6931072088);(475.1786639,13.76053868);(475.2330353,1.486882334);(476.1806787,5.731102536);(477.1790179,2.648672584);(477.1943131,3.079903513);(478.179888,0.703388439);(478.196331,1.283667703);(503.2463466,0.7948992239);(531.2412607,3.786046282);(532.2434164,1.750910435);(533.2420986,0.8042993271);(533.2569099,1.003272414);(573.2882083,4.311935735);(574.2904525,2.142799093);(575.2893881,0.9865316849)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(57.06987282,2.384891239);(73.01041552,0.8923328121);(97.01041552,0.9076415009);(99.02606472,0.8051118703);(115.0937474,1.950058343);(121.0284026,4.573330351);(131.0886615,0.9557046213);(155.0886615,0.8130207913);(157.1043107,1.032215881);(255.1230994,0.9174492307);(277.1254373,0.8075368561);(417.1547893,4.662918283);(418.1570669,1.597357207);(439.2150482,1.160556533);(473.1630147,2.580556254);(473.2173861,2.844706071);(474.1650264,1.073997049);(474.2198003,1.105287315);(475.1786639,9.600150564);(475.2330353,1.635454334);(476.1806787,3.998349811);(477.1790179,1.847867747);(477.1943131,2.57570077);(478.196331,1.073521906);(503.2463466,0.8565817916);(531.2412607,3.711101132);(532.2434164,1.716250995);(533.2569099,1.224177269);(573.2882083,4.026844594);(574.2904525,2.001124199);(575.2893881,0.9213054242)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(57.06987282,1.171537033);(157.1043107,1.439517224);(179.0522772,0.9124252172);(255.1230994,0.8210860458);(313.2013454,0.8226177809);(495.277645,2.26628775);(496.2797435,0.9978497593);(531.2412607,5.556933417);(532.2434164,2.569882137);(533.2420986,1.180502687);(587.2494861,2.627343167);(587.3038575,2.320275925);(588.2514521,1.408482661);(588.3061285,1.179720936);(588.3116821,1.280358069);(589.250112,0.739334095);(589.2651353,14.62219829);(589.3195067,1.334716556);(590.2671037,7.843147408);(591.2657655,4.117037394);(592.2663509,1.359269016);(644.3199075,1.226619061);(645.3277321,3.638613096);(646.329816,2.118990674);(647.3287619,1.117155289);(647.3433813,3.413238156);(648.3454674,1.988764957);(649.3444153,1.048555411);(687.3746797,3.730141307);(688.3768389,2.300915547);(689.3759919,1.221677974)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(93.03349,17.21);(93.03349,17.21);(93.03349,17.21);(93.03349,17.21);(121.02841,100.0);(121.02841,100.0);(121.02841,100.0);(247.0601,36.28);(247.0601,36.28);(247.0601,36.28);(247.0601,36.28);(247.0601,36.28);(247.0601,36.28)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(83.01276,23.27);(85.02841,18.9);(93.03349,30.9);(93.03349,30.9);(93.03349,30.9);(93.03349,30.9);(111.00767,14.0);(111.00767,14.0);(121.02841,100.0);(121.02841,100.0);(121.02841,100.0);(125.02332,15.02);(125.02332,15.02);(153.01824,58.67);(153.01824,58.67);(153.01824,58.67);(153.01824,58.67)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(41.03858,15.05);(43.01784,17.72);(51.02293,28.81);(53.03858,15.19);(57.03349,8.86);(65.03858,28.06);(67.01784,6.53);(67.01784,6.53);(68.99711,100.0);(83.01276,17.73);(85.02841,16.92);(93.03349,41.2);(93.03349,41.2);(93.03349,41.2);(93.03349,41.2);(125.02332,25.3);(125.02332,25.3);(135.04406,12.79);(153.01824,21.41);(153.01824,21.41);(153.01824,21.41);(153.01824,21.41);(161.02332,9.33);(161.02332,9.33)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(245.04555,100.0);(245.04555,100.0);(245.04555,100.0);(245.04555,100.0);(245.04555,100.0);(245.04555,100.0)
Predicted LC-MS/MS	Not Available	Negative	medium	View Spectrum	(93.03459,11.77);(93.03459,11.77);(93.03459,11.77);(93.03459,11.77);(125.02442,17.93);(125.02442,17.93);(151.00368,7.72);(151.00368,7.72);(151.00368,7.72);(245.04555,100.0);(245.04555,100.0);(245.04555,100.0);(245.04555,100.0);(245.04555,100.0);(245.04555,100.0)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(41.00329,74.34);(63.02402,14.73);(65.00329,28.16);(89.00329,13.42);(93.03459,100.0);(93.03459,100.0);(93.03459,100.0);(93.03459,100.0);(117.03459,27.55);(125.02442,25.12);(125.02442,25.12);(147.04515,11.62);(151.00368,9.47);(151.00368,9.47);(151.00368,9.47);(159.04515,26.78);(159.04515,26.78);(161.02442,27.57);(161.02442,27.57);(161.02442,27.57);(161.02442,27.57);(161.02442,27.57);(177.01933,14.84);(215.03498,20.54);(215.03498,20.54);(215.03498,20.54);(215.03498,20.54);(217.05063,8.98);(217.05063,8.98);(217.05063,8.98);(217.05063,8.98)

Food Sources

	Name	Group
	Mango	Fruit, Tropical fruits	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

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Showing entry for Iriflophenone