Identification

PhytoHub ID
PHUB001713
Name
Cyclokievitone
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
354.358
Monoisotopic Mass
354.1103383
Chemical Formula
C20H18O6
IUPAC Name
3-(2,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-2H,3H,4H,8H-pyrano[2,3-f]chromen-4-one
InChI Key
AWLFGFDTGPLHKG-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C20H18O6/c1-20(2)6-5-12-16(26-20)8-15(23)17-18(24)13(9-25-19(12)17)11-4-3-10(21)7-14(11)22/h3-8,13,21-23H,9H2,1-2H3
SMILES
CC1(C)OC2=CC(O)=C3C(=O)C(COC3=C2C=C1)C1=CC=C(O)C=C1O
Structure

Calculated Properties

Solubility (ALOGPS)
2.57e-02 g/l
LogS (ALOGPS)
-4.14
LogP (ALOGPS)
3.50
Hydrogen Acceptors
6
Hydrogen Donors
3
Rotatable Bond Count
1
Polar Surface Area
96.22000000000001
Refractivity
96.06990000000002
Polarizability
36.14127817195387
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.6328361189457175
pKa (strongest acidic)
8.667837305047259
Number of Rings
4
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Miscellaneous polyphenols
Sub-class
Not Available

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Isoflavonoids
Super-class
Phenylpropanoids and polyketides
Sub-class
Isoflavans
Direct Parent Name
8-prenylated isoflavanones
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "2,2-dimethyl-1-benzopyrans", "Alkyl aryl ethers", "Aryl alkyl ketones", "Benzene and substituted derivatives", "Chromones", "Hydrocarbon derivatives", "Hydroxyisoflavonoids", "Isoflavanols", "Organic oxides", "Oxacyclic compounds", "Pyranochromenes", "Pyranoisoflavonoids", "Resorcinols", "Vinylogous acids"]
External Descriptor Annotations
["Isoflavonoids", "isoflavanones"]
Substituent Names
["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "2,2-dimethyl-1-benzopyran", "8-prenylated isoflavanone", "Alkyl aryl ether", "Aromatic heteropolycyclic compound", "Aryl alkyl ketone", "Aryl ketone", "Benzenoid", "Benzopyran", "Chromane", "Chromone", "Ether", "Hydrocarbon derivative", "Hydroxyisoflavonoid", "Isoflavanol", "Ketone", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Phenol", "Pyranochromene", "Pyranoisoflavonoid", "Resorcinol", "Vinylogous acid"]

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(93.03348852,1.124122147);(107.0491377,2.068852558);(109.0647869,1.331759031);(110.0362272,1.723061917);(121.0284026,3.414395556);(122.0362272,2.843902353);(122.0726115,2.335024424);(123.0440518,2.129158566);(123.0804361,0.8784113026);(124.0882607,1.071828421);(133.0284026,1.109742695);(148.0518764,1.087318668);(150.0311413,1.263490276);(151.0389659,1.106882125);(190.0624397,0.9077223714);(203.0702643,0.7811473557);(204.0780889,0.914560413);(296.0679171,0.9295617893);(310.0835663,0.8296832392);(313.0706558,0.8433666105);(322.0835663,0.9009185224);(323.0913909,0.8477746622);(324.0992155,2.70568551);(325.1070401,2.108752923);(326.1148647,3.587243915);(327.1182639,0.7793622422);(336.0992155,2.021768289);(337.1070401,1.499039719);(338.0784804,1.398479163);(339.086305,3.065315758);(354.1097788,2.10302187)
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(73.04679982,3.461676968);(97.01041552,1.100103939);(99.02606472,1.480069822);(113.0417139,2.370447471);(115.0573631,2.133718605);(122.0726115,1.399673834);(205.0679264,1.566961701);(207.0835756,0.9262489833);(220.0914002,0.7644652123);(221.0992248,2.095795497);(223.114874,2.165705053);(251.091801,5.061825749);(252.0935905,1.210767471);(254.1152748,0.9452961208);(265.1074502,1.215234928);(267.1230994,0.793744026);(275.0734038,0.9112064026);(276.1176127,0.9923296489);(290.0968776,0.7112990917);(294.1101889,0.6826423523);(469.1860877,1.037701288);(497.1810018,2.53100312);(498.1834383,1.011162485);(498.1888264,2.648136379);(499.1912643,1.05835574);(499.196651,1.219536131);(542.2334361,0.8229003392);(554.1970518,0.9681200681);(555.2048764,6.320682251);(556.2070568,2.992418401);(557.2058508,1.387698441)
Predicted GC-MSGC-MSEiNot AvailableView Spectrum(41.00219012,0.9579911994);(43.01783932,1.030602644);(107.0491377,1.352061703);(108.0569623,0.7434251792);(110.0362272,1.77192742);(121.0284026,3.668516248);(122.0362272,2.926246956);(122.0726115,1.570583023);(123.0440518,2.931228884);(124.0882607,1.052538721);(150.0311413,1.85355692);(151.0389659,1.256728953);(203.0702643,0.8033004533);(204.0780889,0.8062696118);(231.0287941,0.7358091262);(280.0366187,0.9043463243);(294.0522679,0.7333214536);(296.0679171,1.191826519);(297.0757417,1.121575122);(312.0628312,0.8554504187);(313.0706558,1.450882714);(322.0835663,0.7982381679);(323.0913909,0.8332465207);(324.0992155,2.154391587);(325.1070401,1.641298363);(326.1148647,2.316954697);(336.0992155,1.862691761);(337.1070401,1.399828773);(338.0784804,1.550698893);(339.086305,3.06075801);(354.1097788,2.208604411)
Predicted GC-MSGC-MSEiNot AvailableView Spectrum(41.00219012,0.9579911994);(43.01783932,1.030602644);(107.0491377,1.352061703);(108.0569623,0.7434251792);(110.0362272,1.77192742);(121.0284026,3.668516248);(122.0362272,2.926246956);(122.0726115,1.570583023);(123.0440518,2.931228884);(124.0882607,1.052538721);(150.0311413,1.85355692);(151.0389659,1.256728953);(203.0702643,0.8033004533);(204.0780889,0.8062696118);(231.0287941,0.7358091262);(280.0366187,0.9043463243);(294.0522679,0.7333214536);(296.0679171,1.191826519);(297.0757417,1.121575122);(312.0628312,0.8554504187);(313.0706558,1.450882714);(322.0835663,0.7982381679);(323.0913909,0.8332465207);(324.0992155,2.154391587);(325.1070401,1.641298363);(326.1148647,2.316954697);(336.0992155,1.862691761);(337.1070401,1.399828773);(338.0784804,1.550698893);(339.086305,3.06075801);(354.1097788,2.208604411)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(67.05477522,2.598977948);(69.07042529,1.020001047);(85.06533991,1.939650994);(111.0446045,1.143140605);(123.0446045,0.6439828335);(135.0446045,2.506174882);(137.0602545,3.049530712);(153.0551691,0.3745062515);(203.0708192,0.2070216118);(219.0657338,8.062843641);(221.0813839,0.3202784253);(233.0813839,0.9862190166);(245.0813839,5.817642117);(269.0449984,0.2209646208);(271.0606485,0.1933193336);(287.0555631,0.5094590684);(295.0606485,0.2922553028);(297.0762985,0.4095811126);(299.0555631,5.296847947);(313.0712131,1.031313855);(313.1075986,0.2697577131);(319.097034,0.198493703);(325.1075986,0.7127611805);(327.0868632,0.3177958528);(329.1025133,0.26366794);(337.1075986,10.90889517);(337.1075986,1.461742032);(339.0868632,0.286397834);(339.0868632,0.3110271878);(339.0868632,0.2215960875);(355.1181633,48.42415397)
Predicted LC-MS/MSNot AvailablePositivemedView Spectrum(67.05477522,2.536121605);(69.07042529,0.7864919032);(85.06533991,2.396837427);(111.0446045,4.821608633);(123.0446045,12.7573443);(135.008219,0.6712442454);(135.0446045,2.191869917);(137.0602545,3.625382772);(153.0551691,1.286979245);(177.0187836,1.768865519);(179.0344337,1.488775171);(203.0708192,1.545385549);(219.0657338,11.50099162);(233.0813839,1.639282666);(245.0813839,2.198358947);(259.097034,0.8139028259);(269.0449984,1.071880737);(271.0606485,1.751075845);(287.0555631,1.544075953);(295.0606485,1.42939765);(297.0762985,1.339464345);(299.0555631,5.641462812);(311.0555631,0.8474915496);(313.0712131,4.651102037);(313.1075986,0.744137338);(319.097034,0.7933160202);(325.1075986,1.619464199);(325.1075986,2.073600673);(337.1075986,7.672174086);(337.1075986,2.248827543);(355.1181633,14.54308687)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(41.03912516,2.362375105);(51.0234751,2.29381443);(53.03912516,2.335892091);(67.05477522,8.490609834);(69.07042529,2.67003023);(81.03403978,1.36890621);(85.06533991,2.523845115);(91.01838972,1.296865437);(93.03403978,2.431628619);(119.0496898,3.862473358);(121.0289544,1.296192931);(123.0446045,8.946761632);(135.008219,2.753316063);(135.0446045,9.263318713);(137.0602545,3.851889871);(149.023869,1.425600882);(151.0395191,1.508792874);(161.023869,4.402170416);(165.0187836,4.26987756);(177.0187836,5.53329738);(179.0344337,3.44314856);(203.0708192,3.70961946);(219.0657338,5.809053515);(229.0500838,1.555498597);(281.0449984,1.688148792);(295.0606485,1.268726272);(297.0762985,2.677553903);(299.0555631,2.991580028);(313.1075986,1.37948492);(319.097034,1.317894343);(337.1075986,1.271632861)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(41.00273965,0.2899764315);(41.03912516,0.1028242574);(55.05477522,0.1533076866);(57.03403978,0.5643674184);(67.05477522,0.1536978663);(83.04968984,0.229942968);(109.0289544,1.362080552);(121.0289544,0.1442870892);(135.0446045,0.8433784723);(147.008219,0.2096760721);(149.023869,0.156571068);(151.0395191,0.7765190891);(177.0187836,0.1972715826);(217.0500838,1.818238474);(243.0657338,2.62254143);(269.0449984,0.2613349866);(281.0813839,0.1650778765);(283.097034,0.6195938917);(285.039913,1.400702354);(287.0555631,0.283512939);(297.039913,2.614135433);(309.0762985,0.1688755719);(311.0919486,0.5034798799);(323.0919486,0.3632402305);(323.0919486,0.2611963222);(325.0712131,0.137410852);(327.0868632,0.7127899159);(335.0919486,4.708901298);(335.0919486,0.4807341723);(337.0712131,0.3879253201);(353.1025133,77.3064085)
Predicted LC-MS/MSNot AvailableNegativemedView Spectrum(17.00273965,1.476578068);(55.05477522,0.49930568);(67.01838972,0.8250751612);(67.05477522,0.4969524774);(83.04968984,0.5900611229);(91.01838972,0.8785100446);(109.0289544,14.8329174);(135.0446045,1.275326884);(177.0187836,0.8278334146);(201.0551691,0.5605830325);(217.0500838,7.06535459);(219.0657338,0.3873880848);(227.0344337,0.3163976232);(231.0657338,0.4483669995);(243.0657338,8.268135431);(267.0293483,0.7667111319);(269.0449984,2.759564286);(283.097034,0.3215550704);(285.039913,1.314778301);(287.0555631,0.7488579546);(297.039913,8.045266433);(309.0762985,0.532952853);(311.0919486,2.167881677);(323.0919486,0.6675404176);(323.0919486,1.521384572);(325.0712131,1.282688054);(327.0868632,1.602156759);(335.0919486,4.434481731);(335.0919486,0.4010282764);(337.0712131,0.9955698507);(353.1025133,33.68879662)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(39.0234751,2.559635014);(41.00273965,1.994545231);(41.03912516,0.7496305359);(65.00273965,1.426344511);(65.03912516,1.53681152);(67.01838972,5.046153673);(83.01330434,0.8992899834);(91.01838972,8.150810157);(92.99765427,1.313958232);(109.0289544,42.20085924);(121.0289544,0.9832150704);(132.9925689,4.221580227);(133.0289544,2.306735009);(135.0446045,3.838727295);(149.0602545,0.9774495823);(175.0759046,1.463416189);(199.0395191,1.203162227);(201.0187836,1.411088892);(201.0551691,1.078040997);(205.0864693,0.889139665);(217.0500838,0.8126549959);(227.0344337,2.423183885);(239.0344337,1.470140316);(267.0293483,1.603165082);(269.0449984,3.145954819);(285.039913,1.699432231);(295.0606485,0.8072839825);(311.0919486,0.8338214089);(323.0919486,0.9119495821);(323.0919486,0.9455020182);(335.0919486,1.09631843)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(245.08084,24.92);(245.08084,24.92);(245.08084,24.92);(245.08084,24.92);(245.08084,24.92);(245.08084,24.92);(245.08084,24.92);(245.08084,24.92);(355.11761,100.0);(355.11761,100.0);(355.11761,100.0);(355.11761,100.0);(355.11761,100.0);(355.11761,100.0);(355.11761,100.0);(355.11761,100.0);(355.11761,100.0);(355.11761,100.0);(355.11761,100.0);(355.11761,100.0);(355.11761,100.0);(355.11761,100.0);(355.11761,100.0);(355.11761,100.0);(355.11761,100.0);(355.11761,100.0);(355.11761,100.0);(355.11761,100.0);(355.11761,100.0)
Predicted LC-MS/MSNot AvailablePositivemediumView Spectrum(135.04406,9.12);(135.04406,9.12);(135.04406,9.12);(135.04406,9.12);(135.04406,9.12);(135.04406,9.12);(137.05971,5.99);(137.05971,5.99);(137.05971,5.99);(137.05971,5.99);(137.05971,5.99);(203.07027,6.16);(203.07027,6.16);(203.07027,6.16);(203.07027,6.16);(203.07027,6.16);(203.07027,6.16);(217.04954,10.15);(217.04954,10.15);(219.06519,21.05);(219.06519,21.05);(219.06519,21.05);(219.06519,21.05);(219.06519,21.05);(219.06519,21.05);(219.06519,21.05);(219.06519,21.05);(221.08084,7.53);(221.08084,7.53);(221.08084,7.53);(221.08084,7.53);(221.08084,7.53);(221.08084,7.53);(245.08084,13.01);(245.08084,13.01);(245.08084,13.01);(245.08084,13.01);(245.08084,13.01);(245.08084,13.01);(245.08084,13.01);(245.08084,13.01);(299.05501,11.31);(299.05501,11.31);(299.05501,11.31);(327.1227,4.26);(327.1227,4.26);(327.1227,4.26);(327.1227,4.26);(337.10705,11.75);(337.10705,11.75);(337.10705,11.75);(337.10705,11.75);(337.10705,11.75);(337.10705,11.75);(337.10705,11.75);(337.10705,11.75);(337.10705,11.75);(337.10705,11.75);(337.10705,11.75);(337.10705,11.75);(337.10705,11.75);(337.10705,11.75);(337.10705,11.75);(353.10196,8.44);(353.10196,8.44);(353.10196,8.44);(353.10196,8.44);(353.10196,8.44);(353.10196,8.44);(355.11761,100.0);(355.11761,100.0);(355.11761,100.0);(355.11761,100.0);(355.11761,100.0);(355.11761,100.0);(355.11761,100.0);(355.11761,100.0);(355.11761,100.0);(355.11761,100.0);(355.11761,100.0);(355.11761,100.0);(355.11761,100.0);(355.11761,100.0);(355.11761,100.0);(355.11761,100.0);(355.11761,100.0);(355.11761,100.0);(355.11761,100.0);(355.11761,100.0);(355.11761,100.0)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(83.04914,19.18);(83.04914,19.18);(83.04914,19.18);(93.03349,21.56);(93.03349,21.56);(107.04914,20.59);(107.04914,20.59);(117.03349,23.27);(117.03349,23.27);(123.04406,71.27);(123.04406,71.27);(123.04406,71.27);(123.04406,71.27);(133.02841,28.97);(133.02841,28.97);(133.02841,28.97);(135.04406,43.0);(135.04406,43.0);(135.04406,43.0);(135.04406,43.0);(135.04406,43.0);(135.04406,43.0);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0);(149.05971,18.18);(149.05971,18.18);(149.05971,18.18);(161.02332,19.85);(161.02332,19.85);(177.01824,65.35);(191.07027,29.73);(191.07027,29.73);(203.07027,37.09);(203.07027,37.09);(203.07027,37.09);(203.07027,37.09);(203.07027,37.09);(203.07027,37.09);(205.04954,32.53);(205.04954,32.53);(205.04954,32.53);(205.04954,32.53);(205.04954,32.53);(205.04954,32.53);(205.04954,32.53);(205.04954,32.53);(205.04954,32.53);(217.04954,58.78);(217.04954,58.78);(219.06519,56.38);(219.06519,56.38);(219.06519,56.38);(219.06519,56.38);(219.06519,56.38);(219.06519,56.38);(219.06519,56.38);(219.06519,56.38);(221.08084,36.28);(221.08084,36.28);(221.08084,36.28);(221.08084,36.28);(221.08084,36.28);(221.08084,36.28);(231.06519,40.62);(231.06519,40.62);(233.08084,82.66);(233.08084,82.66);(243.06519,16.48);(243.06519,16.48);(243.06519,16.48);(243.06519,16.48);(243.06519,16.48);(243.06519,16.48);(259.09649,18.41);(285.11214,38.47);(289.07066,15.87);(297.07575,29.14);(297.07575,29.14);(297.07575,29.14);(297.07575,29.14);(297.07575,29.14);(297.07575,29.14);(297.07575,29.14);(309.11214,31.26);(309.11214,31.26);(313.07066,19.55);(313.07066,19.55);(313.07066,19.55);(313.07066,19.55);(313.07066,19.55);(313.07066,19.55);(315.08631,29.94);(315.08631,29.94);(315.08631,29.94);(315.08631,29.94);(337.10705,40.01);(337.10705,40.01);(337.10705,40.01);(337.10705,40.01);(337.10705,40.01);(337.10705,40.01);(337.10705,40.01);(337.10705,40.01);(337.10705,40.01);(337.10705,40.01);(337.10705,40.01);(337.10705,40.01);(337.10705,40.01);(337.10705,40.01);(337.10705,40.01);(339.08631,29.51);(339.08631,29.51);(339.08631,29.51);(339.08631,29.51);(339.08631,29.51);(353.10196,29.02);(353.10196,29.02);(353.10196,29.02);(353.10196,29.02);(353.10196,29.02);(353.10196,29.02)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(353.10306,100.0);(353.10306,100.0);(353.10306,100.0);(353.10306,100.0);(353.10306,100.0);(353.10306,100.0);(353.10306,100.0);(353.10306,100.0);(353.10306,100.0);(353.10306,100.0);(353.10306,100.0);(353.10306,100.0);(353.10306,100.0);(353.10306,100.0);(353.10306,100.0);(353.10306,100.0);(353.10306,100.0);(353.10306,100.0)
Predicted LC-MS/MSNot AvailableNegativemediumView Spectrum(123.04515,6.12);(123.04515,6.12);(123.04515,6.12);(123.04515,6.12);(123.04515,6.12);(123.04515,6.12);(243.06628,9.39);(243.06628,9.39);(243.06628,9.39);(243.06628,9.39);(269.04555,5.65);(269.04555,5.65);(269.04555,5.65);(309.04046,7.07);(309.04046,7.07);(309.04046,7.07);(309.04046,7.07);(309.04046,7.07);(309.04046,7.07);(309.04046,7.07);(309.04046,7.07);(311.05611,26.2);(311.05611,26.2);(313.07176,33.54);(325.10815,6.52);(325.10815,6.52);(325.10815,6.52);(325.10815,6.52);(325.10815,6.52);(325.10815,6.52);(325.10815,6.52);(325.10815,6.52);(325.10815,6.52);(325.10815,6.52);(325.10815,6.52);(325.10815,6.52);(351.08741,8.61);(351.08741,8.61);(351.08741,8.61);(351.08741,8.61);(351.08741,8.61);(353.10306,100.0);(353.10306,100.0);(353.10306,100.0);(353.10306,100.0);(353.10306,100.0);(353.10306,100.0);(353.10306,100.0);(353.10306,100.0);(353.10306,100.0);(353.10306,100.0);(353.10306,100.0);(353.10306,100.0);(353.10306,100.0);(353.10306,100.0);(353.10306,100.0);(353.10306,100.0);(353.10306,100.0);(353.10306,100.0)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(41.00329,12.69);(105.03459,10.85);(105.03459,10.85);(121.0295,21.27);(121.0295,21.27);(121.0295,21.27);(123.04515,12.35);(123.04515,12.35);(123.04515,12.35);(123.04515,12.35);(123.04515,12.35);(123.04515,12.35);(133.0295,16.09);(135.04515,20.75);(135.04515,20.75);(135.04515,20.75);(201.05572,20.32);(217.05063,8.83);(217.05063,8.83);(217.05063,8.83);(217.05063,8.83);(217.05063,8.83);(241.05063,11.33);(241.05063,11.33);(241.05063,11.33);(267.06628,57.8);(269.08193,100.0);(269.08193,100.0);(281.08193,13.48);(281.08193,13.48);(281.08193,13.48);(281.08193,13.48);(281.08193,13.48);(281.08193,13.48);(281.08193,13.48);(283.09758,56.81);(283.09758,56.81);(283.09758,56.81);(283.09758,56.81);(295.0612,24.59);(295.0612,24.59);(307.09758,49.48);(309.04046,9.19);(309.04046,9.19);(309.04046,9.19);(309.04046,9.19);(309.04046,9.19);(309.04046,9.19);(309.04046,9.19);(309.04046,9.19);(309.07685,40.93);(309.07685,40.93);(311.05611,76.22);(311.05611,76.22);(311.0925,95.36);(311.0925,95.36);(311.0925,95.36);(311.0925,95.36);(313.07176,17.66);(323.0925,26.65);(323.0925,26.65);(323.0925,26.65);(323.0925,26.65);(323.0925,26.65);(323.0925,26.65);(323.0925,26.65);(323.0925,26.65);(325.10815,28.42);(325.10815,28.42);(325.10815,28.42);(325.10815,28.42);(325.10815,28.42);(325.10815,28.42);(325.10815,28.42);(325.10815,28.42);(325.10815,28.42);(325.10815,28.42);(325.10815,28.42);(325.10815,28.42);(335.0925,19.22);(335.0925,19.22);(335.0925,19.22);(335.0925,19.22);(335.0925,19.22);(335.0925,19.22);(335.0925,19.22);(335.0925,19.22);(337.07176,18.21);(337.07176,18.21);(337.07176,18.21)

Food Sources

No food source information available

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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