precursor

Showing entry for Aurasperone D

Identification

PhytoHub ID
PHUB001670
Name
Aurasperone D
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
556.523
Monoisotopic Mass
556.136946973
Chemical Formula
C31H24O10
IUPAC Name
5,6-dihydroxy-10-{5-hydroxy-6,8-dimethoxy-2-methyl-4-oxo-4H-benzo[g]chromen-7-yl}-8-methoxy-2-methyl-4H-benzo[g]chromen-4-one
InChI Key
DVSATZLPJVYIRI-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C31H24O10/c1-12-6-17(32)25-21(40-12)9-14-8-20(38-4)27(30(39-5)22(14)28(25)35)24-16-10-15(37-3)11-19(34)23(16)29(36)26-18(33)7-13(2)41-31(24)26/h6-11,34-36H,1-5H3
SMILES
COC1=CC2=C(C3=C(C(=O)C=C(C)O3)C(O)=C2C(O)=C1)C1=C(OC)C2=C(O)C3=C(OC(C)=CC3=O)C=C2C=C1OC
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
4.54e-03 g/l
LogS (ALOGPS)
-5.09
LogP (ALOGPS)
4.28
Hydrogen Acceptors
10
Hydrogen Donors
3
Rotatable Bond Count
3
Polar Surface Area
140.98
Refractivity
151.52529999999993
Polarizability
56.9935410599207
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
-4.303291476365138
pKa (strongest acidic)
6.418039850344955
Number of Rings
6
Rule of Five
No
Bioavailability
No
Ghose Filter
No
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
Naphthopyrans
Super-class
Organoheterocyclic compounds
Sub-class
Naphthopyranones
Direct Parent Name
Naphthopyranones
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Alkyl aryl ethers", "Anisoles", "Chromones", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Naphthols and derivatives", "Organic oxides", "Oxacyclic compounds", "Pyranones and derivatives", "Vinylogous acids"]
External Descriptor Annotations
["Naphthopyrones", "organic heterotricyclic compound", "organooxygen compound"]
Substituent Names
["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "1-naphthol", "Alkyl aryl ether", "Anisole", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Chromone", "Ether", "Heteroaromatic compound", "Hydrocarbon derivative", "Naphthalene", "Naphthopyranone", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Oxacycle", "Pyran", "Pyranone", "Vinylogous acid"]

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(406.1046929,1.037847413);(418.1046929,1.284603918);(419.1125175,0.8519460903);(420.1203421,0.810443579);(470.099607,0.8779493717);(472.1152562,1.984944877);(473.1230808,0.907358858);(486.0945211,0.8180291085);(498.0945211,2.731810164);(499.0979103,0.8728248295);(499.1023457,1.224038495);(500.1101703,0.7697973855);(512.1101703,2.623306533);(513.113561,0.868309648);(513.1179949,2.207132832);(514.1258195,1.965498619);(515.1336441,0.7977699737);(524.1101703,1.170805162);(525.1179949,1.367077242);(526.1258195,3.675135413);(527.1292116,1.258704943);(527.1336441,2.236206732);(528.1414687,3.661694707);(529.1448633,1.25520028);(538.1258195,1.839677865);(539.1336441,2.313048161);(540.1050844,1.82429119);(540.1370362,0.8184398607);(541.112909,5.543103733);(542.1163007,1.899715924);(556.1363828,1.477529269)
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(57.03348852,0.947709239);(73.04679982,4.669682246);(75.02606472,0.9108827809);(527.1336441,1.338920142);(529.1313062,2.200110086);(530.1341951,0.8404589006);(542.1391308,0.9836959738);(544.15478,1.553901057);(545.1626046,0.9054667064);(555.1285582,1.308777741);(556.1363828,1.369344319);(570.1340449,1.683271251);(571.1418695,1.466729022);(583.1418695,1.069653638);(584.1496941,1.814543136);(585.1526255,0.7556018525);(585.1575187,2.552602442);(586.1604513,1.063323307);(586.1653433,1.51629938);(597.1575187,0.8651162692);(598.1653433,2.390422435);(599.1682881,1.022881697);(599.1731679,1.390987679);(600.1809925,2.17493128);(601.1839396,0.9313238115);(610.1653433,1.07679968);(611.1731679,1.275872068);(612.1446082,1.183135414);(613.1524328,5.797282518);(614.1553775,2.482009239);(615.1559992,0.8250656547)
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(57.03348852,0.947709239);(73.04679982,4.669682246);(75.02606472,0.9108827809);(527.1336441,1.338920142);(529.1313062,2.200110086);(530.1341951,0.8404589006);(542.1391308,0.9836959738);(544.15478,1.553901057);(545.1626046,0.9054667064);(555.1285582,1.308777741);(556.1363828,1.369344319);(570.1340449,1.683271251);(571.1418695,1.466729022);(583.1418695,1.069653638);(584.1496941,1.814543136);(585.1526255,0.7556018525);(585.1575187,2.552602442);(586.1604513,1.063323307);(586.1653433,1.51629938);(597.1575187,0.8651162692);(598.1653433,2.390422435);(599.1682881,1.022881697);(599.1731679,1.390987679);(600.1809925,2.17493128);(601.1839396,0.9313238115);(610.1653433,1.07679968);(611.1731679,1.275872068);(612.1446082,1.183135414);(613.1524328,5.797282518);(614.1553775,2.482009239);(615.1559992,0.8250656547)
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(73.04679982,4.94328668);(75.02606472,1.225609771);(490.1442167,0.8921462923);(529.1313062,2.065489311);(530.1341951,0.7890327334);(544.15478,1.328420147);(555.1285582,1.385129187);(556.1363828,1.449229096);(570.1340449,2.283227463);(571.1369621,0.9245254164);(571.1418695,1.744430635);(572.1496941,0.9675901096);(583.1418695,1.474777228);(584.1496941,1.886460756);(585.1575187,2.566124996);(586.1604513,1.068956322);(586.1653433,1.224814016);(596.1496941,0.7930447642);(597.1575187,0.8171658444);(598.1653433,2.667274696);(599.1682881,1.141349088);(599.1731679,1.650734811);(600.1809925,2.86068648);(601.1839396,1.224969938);(610.1653433,1.100396494);(611.1731679,1.257132827);(612.1446082,1.376111381);(613.1524328,6.925419843);(614.1553775,2.965002306);(615.1559992,0.9856214596);(628.1759066,0.7870135809)
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(57.03348852,0.8532675628);(73.04679982,5.404044971);(75.02606472,0.805796787);(109.0284026,0.7540968811);(149.0233167,1.125933952);(529.1313062,2.113862584);(530.1341951,0.8075116944);(544.15478,1.576528823);(545.1626046,0.9963685484);(555.1285582,1.513640614);(556.1363828,1.583687673);(570.1340449,1.297635551);(571.1418695,1.020816096);(583.1418695,1.366773113);(584.1496941,1.56357278);(585.1575187,2.248445499);(586.1604513,0.9366223526);(586.1653433,1.528775714);(596.1496941,0.8972674455);(597.1575187,1.119639195);(598.1653433,1.656958028);(600.1809925,2.699932943);(601.1839396,1.156133926);(610.1653433,1.245351046);(611.1731679,1.68846427);(612.1446082,1.476077578);(612.1761243,0.7416617792);(613.1524328,6.347247412);(614.1553775,2.717467481);(615.1559992,0.9033363176);(628.1759066,0.9240776967)
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(73.04679982,4.247330936);(75.02606472,1.797867542);(491.1520413,1.541543474);(598.1653433,1.509796376);(599.1682881,0.6460544615);(599.1731679,2.522687629);(600.1761139,1.079857536);(601.17083,5.048324125);(602.1734014,2.359707207);(603.1729959,0.9502132781);(616.1943038,1.461290625);(617.196897,0.7000573663);(617.2021284,0.7325838863);(627.168082,2.128703995);(628.1710395,0.9358361407);(628.1759066,2.227218413);(629.1788652,0.9794798898);(629.1837312,1.025692072);(644.1892179,0.73704608);(658.2048671,0.9713246407);(669.1970425,0.6243831328);(670.2048671,1.02680895);(672.2205163,1.873024405);(673.2231648,0.9620314092);(682.2048671,0.6691562801);(683.2126917,1.031600957);(684.184132,1.262697365);(685.1867774,0.6482680857);(685.1919566,8.880083125);(686.1946031,4.560361673);(687.1945628,1.906363155)
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(73.04679982,4.379763193);(75.02606472,3.023997438);(222.0706651,0.7894610861);(601.17083,5.200285574);(602.1734014,2.430737616);(603.1729959,0.9788159953);(616.1943038,2.1831625);(617.196897,1.045882978);(617.2021284,0.9199987769);(627.168082,2.194813025);(628.1710395,0.9648994672);(628.1759066,2.296386907);(629.1788652,1.009898617);(629.1837312,1.057545965);(642.1735687,0.9191353741);(656.1892179,1.380020438);(657.1918463,0.6925364741);(657.1970425,2.860557328);(658.199672,1.435944327);(658.2048671,1.401639519);(659.2074977,0.7038061451);(669.1970425,0.8071770618);(670.2048671,1.194542005);(672.2205163,2.220444824);(673.2231648,1.140475083);(682.2048671,0.7208325486);(683.2126917,1.137029457);(684.184132,1.286482227);(685.1919566,8.679711224);(686.1946031,4.457460796);(687.1945628,1.86334761)
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(73.04679982,4.545821019);(75.02606472,2.90585863);(601.17083,4.66020192);(602.1734014,2.178289623);(603.1729959,0.8771595551);(616.1943038,1.539826287);(617.196897,0.7376812775);(617.2021284,0.7458082073);(627.168082,2.277688976);(628.1710395,1.001333988);(628.1759066,2.383098279);(629.1788652,1.048032302);(629.1837312,1.09747881);(642.1735687,0.8699640954);(643.1813933,1.064544082);(644.1892179,0.7045962071);(656.1892179,0.9861294632);(657.1970425,2.96231482);(658.199672,1.487024615);(658.2048671,1.038139002);(669.1970425,0.7571920183);(670.2048671,1.208902098);(672.2205163,2.326147892);(673.2231648,1.194766778);(682.2048671,0.7159895815);(683.2126917,1.103801249);(684.184132,1.351071767);(685.1867774,0.6936394519);(685.1919566,8.942032922);(686.1946031,4.592175957);(687.1945628,1.919662446)
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(73.04679982,4.147095296);(673.2103538,8.817202079);(674.2127058,4.87450275);(675.2120907,2.327200966);(676.2129239,0.7461853231);(683.2126917,0.6023752503);(688.2338276,1.568436992);(689.2362026,0.8853576961);(689.2416522,0.7424958802);(698.1997812,0.6532017097);(699.2076058,2.644753445);(700.2102694,1.388610333);(700.2154304,2.767144724);(701.210305,0.5833919458);(701.2180951,1.4532862);(701.223255,1.274339699);(702.2181318,0.6106075435);(702.2259207,0.6694660035);(730.2443909,1.001431152);(731.2468064,0.5883877204);(741.2365663,0.5890001891);(742.2443909,0.9403746577);(744.2600401,1.549133048);(745.2624751,0.9279939204);(755.2522155,0.9179239946);(756.2236558,1.293317359);(757.2260881,0.7744586449);(757.2314804,11.5237974);(758.2339136,6.902358786);(759.2336148,3.391840786);(760.2344959,1.148947268)
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(41.03857442,0.7472704303);(55.05422362,0.8756378998);(57.06987282,1.833215574);(75.02606472,0.9390122969);(503.115657,0.9589756804);(527.1336441,0.9056564379);(529.1313062,2.286854792);(530.1341951,0.8735960425);(555.1105711,1.630887306);(555.1285582,1.318073812);(556.1363828,1.401608484);(557.1442074,0.7540185232);(571.1418695,1.144359455);(583.1418695,1.86641465);(584.1447996,0.7769218925);(585.1575187,1.807953671);(586.1604513,0.7531291384);(599.1367836,1.210165003);(612.1446082,0.9818985668);(613.1524328,2.435908566);(614.1553775,1.042893381);(614.1602574,3.002373959);(615.1632033,1.285866458);(615.168082,2.732275478);(616.1710291,1.170597707);(626.1966417,0.9027843875);(640.2122909,1.264385183);(642.2279401,1.07181196);(654.1915558,0.9089732445);(655.1993804,3.688316835);(656.2023614,1.706271085)
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(55.05422362,0.9108312797);(57.06987282,1.906895633);(59.03115062,0.7568566052);(75.02606472,0.9734387096);(475.1207429,0.773121993);(529.1313062,1.781780459);(555.1105711,2.088428168);(555.1285582,1.370376671);(556.1134719,0.82132958);(556.1363828,1.457226105);(557.1442074,0.7839389449);(569.1262203,0.8829148655);(571.1418695,0.990391832);(583.1418695,1.988393962);(584.1447996,0.8276975324);(585.1575187,2.387049238);(586.1604513,0.9943597362);(599.1367836,1.255296918);(612.1446082,1.020861561);(613.1524328,2.575162884);(614.1553775,1.102512781);(614.1602574,3.121512006);(615.1632033,1.336891288);(615.168082,2.840695671);(616.1710291,1.217048525);(640.2122909,1.211855359);(641.2201155,0.7741855427);(642.2279401,0.9531356901);(654.1915558,0.9560201612);(655.1993804,4.083496655);(656.2023614,1.889087239)
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(55.05422362,0.940805128);(56.06204822,0.7522535027);(57.06987282,1.969648199);(59.03115062,0.7904492606);(75.02606472,1.266852408);(149.0233167,0.8845150341);(529.1313062,2.429310786);(530.1341951,0.9280153229);(555.1105711,1.323233418);(555.1285582,1.41488734);(556.1363828,1.504557697);(557.1442074,0.8094017593);(569.1262203,0.9985445069);(571.1418695,1.409536881);(583.1418695,1.814014743);(584.1447996,0.755109679);(585.1575187,2.504461865);(586.1604513,1.043269657);(599.1367836,1.693164757);(612.1446082,1.054019766);(613.1524328,2.74684732);(614.1553775,1.176016592);(614.1602574,3.222900618);(615.1632033,1.380314331);(615.168082,2.932963197);(616.1710291,1.256579003);(642.2279401,0.8293618933);(653.2201155,0.7813415628);(654.1915558,0.79987394);(655.1993804,3.663723328);(656.2023614,1.694893757)
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(41.03857442,0.8281361814);(57.03348852,0.9299911105);(57.06987282,1.229188461);(73.01041552,0.8057741513);(75.02606472,1.200176638);(405.0968683,0.8386336333);(583.1418695,1.097552838);(613.1524328,2.380868632);(614.1553775,1.019328957);(617.2021284,1.045557987);(641.2201155,1.292568147);(643.2177776,1.670944679);(644.2204081,0.838656753);(669.1606582,1.598432225);(669.2150296,1.534160644);(670.1632845,0.802022046);(671.1763074,5.671864628);(671.2306788,0.8776371044);(672.1789359,2.847590682);(673.178818,1.184878262);(685.2283409,0.9345171034);(697.2283409,1.588975506);(698.2310199,0.8519490082);(727.2389042,2.611943597);(728.2416001,1.431426898);(729.2545534,3.160341112);(730.2572512,1.732914156);(768.2780272,0.7856008618);(769.2858518,4.61644809);(770.2885912,2.689141973);(771.2889798,1.163791723)
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(41.03857442,0.8851163724);(57.03348852,1.019476155);(57.06987282,1.245775869);(73.01041552,0.8693702827);(75.02606472,1.28222119);(613.1524328,2.986561849);(614.1553775,1.278646345);(643.2177776,3.031673069);(644.2204081,1.521614165);(659.2126917,0.8107061115);(669.1606582,1.67392931);(669.1970425,0.9793293616);(669.2150296,1.087054864);(670.1632845,0.8399031181);(671.1763074,5.978181317);(671.2306788,0.8893727362);(672.1789359,3.001378652);(673.178818,1.248869208);(685.2283409,1.030468098);(697.2283409,1.78021536);(698.2310199,0.9544846378);(699.2439901,1.630463192);(700.2466711,0.8746823602);(727.2389042,2.790474119);(728.2416001,1.529267215);(729.2545534,3.202600719);(730.2572512,1.756086424);(768.2780272,0.7899202003);(769.2858518,4.58820107);(770.2885912,2.672687711);(771.2889798,1.156670741)
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(41.03857442,1.016772285);(57.06987282,1.272565414);(73.01041552,0.8896101092);(75.02606472,1.312370243);(109.0284026,0.7810682453);(613.1524328,3.050321922);(614.1553775,1.305944151);(643.2177776,2.278524846);(644.2204081,1.143604737);(669.1606582,1.709888105);(669.1970425,0.9405472845);(669.2150296,1.110640362);(670.1632845,0.857945639);(671.1763074,6.107831269);(671.2306788,0.9083209557);(672.1789359,3.06647012);(673.178818,1.275953671);(685.2283409,1.050216504);(697.2283409,1.856577494);(698.2310199,0.9954271469);(699.2439901,1.943389031);(700.2466711,1.042555338);(727.2389042,2.873801365);(728.2416001,1.574933156);(729.2545534,3.270832608);(730.2572512,1.793500109);(756.3144115,0.7855280863);(768.2780272,0.8130669521);(769.2858518,4.777847837);(770.2885912,2.783159457);(771.2889798,1.204480081)
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(57.03348852,1.370619384);(57.06987282,0.9483354972);(73.01041552,1.187548632);(75.02606472,1.768818374);(727.2389042,4.100468489);(728.2416001,2.247185159);(729.241782,0.9545609983);(757.304249,2.309304989);(758.3067207,1.435934745);(783.2471296,1.678126643);(783.301501,1.527262158);(784.2495979,1.043213347);(784.3042538,0.9072046676);(785.2627788,10.30470346);(786.2652489,6.409047129);(787.265082,3.176336747);(788.2659613,1.097981792);(811.3148123,2.106484817);(812.317332,1.381981596);(813.3304615,1.345330556);(814.3329829,0.8830219696);(840.317551,1.137176005);(841.3253756,2.823933737);(842.3279119,1.886188421);(843.3279946,0.953480004);(843.3410248,3.164351575);(844.3435628,2.114512957);(845.3436474,1.069053764);(883.3723232,4.122695801);(884.3749035,2.895828134);(885.3751606,1.488624761)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(57.03403978,0.0915458802);(85.0289544,0.2572211675);(123.0446045,0.0985424756);(231.0657338,0.1102077842);(259.0606485,0.0728206377);(299.0919486,0.0592029514);(327.0868632,0.11016888);(407.1130779,0.1127437764);(459.1079926,0.1046093405);(473.1236426,0.1473575512);(489.1185573,0.6376383775);(495.1079926,0.1206711982);(497.1236426,0.066949155);(499.1029072,0.0755642261);(501.1185573,0.2129058514);(507.1079926,0.2640181825);(509.1236426,0.9605493384);(511.1029072,0.0799775633);(511.1029072,0.145759402);(513.1185573,0.3481622631);(515.0978218,0.5110722905);(515.1342073,0.7822358538);(517.1134719,1.291027127);(521.1236426,2.039450006);(523.1029072,0.0884917959);(525.1185573,9.984290089);(527.1342073,2.385056538);(539.1342073,19.69678681);(541.1134719,1.900947414);(541.1134719,0.1913839577);(557.144772,57.05264211)
Predicted LC-MS/MSNot AvailablePositivemedView Spectrum(231.0657338,0.5306429782);(285.0762985,0.3448764732);(299.0919486,0.7472361958);(327.0868632,0.5292992875);(447.1079926,0.4523447568);(459.1079926,0.3932211292);(473.1236426,0.4862385464);(483.1079926,0.4249894384);(495.1079926,0.776593556);(495.1079926,0.3626680522);(497.1236426,0.8757305013);(497.1236426,0.9339080936);(499.1029072,0.9399408219);(501.1185573,1.012970478);(507.1079926,0.9836937772);(509.1236426,2.220837955);(511.1029072,0.2271607064);(511.1029072,0.2907444379);(513.1185573,1.064951345);(515.0978218,1.109964475);(515.1342073,7.873825471);(517.1134719,1.026042238);(521.1236426,3.210155368);(521.1236426,0.2245754884);(523.1029072,0.3641214755);(525.1185573,13.79950571);(527.1342073,1.543455513);(531.1291219,3.842789769);(539.1342073,20.38232706);(541.1134719,3.695526204);(557.144772,29.3296627)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(67.01838972,1.898597287);(449.0872571,2.549446752);(455.1130779,1.43224501);(459.1079926,1.839531105);(473.1236426,3.915146202);(477.0821717,1.52486488);(483.1079926,2.822648579);(483.1079926,1.571693401);(485.0872571,2.509984833);(485.0872571,7.219712401);(485.0872571,4.805880539);(495.1079926,3.396943452);(495.1079926,1.560271656);(497.1236426,3.667513845);(499.1029072,4.413879811);(499.1029072,2.73077156);(501.0821717,2.773218104);(501.0821717,2.79967185);(507.1079926,1.835107884);(509.1236426,11.17380221);(511.1029072,2.905458321);(511.1029072,4.746811026);(513.1185573,3.32900904);(515.0978218,1.752607271);(515.1342073,2.366437102);(521.1236426,5.697789318);(521.1236426,1.583360133);(523.1029072,1.496747874);(525.1185573,3.098550046);(539.1342073,3.307619494);(541.1134719,3.27467902)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(15.0234751,0.2486092066);(31.01838972,0.154301187);(39.0234751,0.1396298623);(55.01838972,0.0776673255);(57.03403978,0.1424749386);(67.01838972,0.1305580039);(83.01330434,0.2499909028);(121.0289544,0.0794052417);(123.0446045,0.0802810403);(471.1079926,1.016252657);(483.1079926,0.0589726369);(487.1029072,0.7951186285);(489.1185573,0.2835450545);(493.0923425,0.1047387666);(497.0872571,0.0826338011);(499.1029072,0.1135520382);(509.0872571,0.1643116509);(509.0872571,0.3333893947);(511.1029072,0.0926319526);(513.0821717,0.2435773723);(513.1185573,0.9872799961);(513.1185573,0.3539660109);(515.0978218,1.214411839);(523.1029072,3.05160866);(525.1185573,2.307451689);(529.1134719,0.3416516935);(537.1185573,6.761225947);(537.1185573,0.1930095446);(539.0978218,0.8233531384);(539.0978218,2.466814749);(555.1291219,76.90758507)
Predicted LC-MS/MSNot AvailableNegativemedView Spectrum(39.0234751,0.7299674005);(41.00273965,1.867270289);(67.01838972,0.3753685764);(83.01330434,0.3985670732);(121.0289544,0.3709263585);(405.0974279,0.4836336306);(471.1079926,1.975591199);(473.0872571,0.6891525864);(473.0872571,0.6891525864);(483.1079926,0.5743410474);(487.1029072,3.046326386);(489.1185573,1.032063028);(493.0923425,0.947446292);(493.0923425,0.3829786879);(497.0872571,1.187285968);(499.1029072,0.7794266211);(509.0872571,0.81494105);(509.0872571,2.326621145);(509.0872571,4.799381154);(511.1029072,1.075226428);(513.1185573,2.326758676);(513.1185573,1.946558244);(515.0978218,1.232008459);(523.1029072,4.531329966);(525.1185573,3.671594867);(529.1134719,0.3469443867);(537.1185573,5.392043703);(537.1185573,0.3790696546);(539.0978218,2.463089604);(539.0978218,18.51518773);(555.1291219,34.6497472)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(39.0234751,5.670923183);(41.00273965,1.493404186);(55.01838972,1.457477372);(387.0868632,1.332637229);(429.0974279,3.740581812);(431.0766924,5.668297518);(441.0974279,2.256469067);(455.0766924,3.818785925);(471.1079926,8.0098268);(473.0872571,1.637024029);(473.0872571,1.427836587);(473.0872571,1.427836587);(475.0665217,1.127794769);(481.0923425,1.172748831);(483.1079926,2.266433741);(487.1029072,2.335831991);(493.0923425,1.535908458);(497.0872571,6.789307961);(497.0872571,2.366426681);(499.0665217,7.130599199);(499.1029072,4.116286521);(509.0872571,2.78966533);(509.0872571,4.607898044);(509.0872571,9.72069407);(511.1029072,2.305732382);(513.1185573,1.33506829);(513.1185573,2.285952006);(515.0978218,1.33510163);(537.1185573,1.905117515);(539.0978218,1.34508093);(539.0978218,5.587251354)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(555.12967,100.0);(555.12967,100.0);(555.12967,100.0);(555.12967,100.0);(555.12967,100.0);(555.12967,100.0);(555.12967,100.0);(555.12967,100.0);(555.12967,100.0);(555.12967,100.0);(555.12967,100.0);(555.12967,100.0);(555.12967,100.0)
Predicted LC-MS/MSNot AvailableNegativemediumView Spectrum(555.12967,100.0);(555.12967,100.0);(555.12967,100.0);(555.12967,100.0);(555.12967,100.0);(555.12967,100.0);(555.12967,100.0);(555.12967,100.0);(555.12967,100.0);(555.12967,100.0);(555.12967,100.0);(555.12967,100.0);(555.12967,100.0)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(41.00329,5.62);(109.0295,13.0);(109.0295,13.0);(109.0295,13.0);(109.0295,13.0);(109.0295,13.0);(389.10306,12.42);(389.10306,12.42);(441.09798,10.6);(441.09798,10.6);(441.09798,10.6);(441.09798,10.6);(471.10854,8.52);(471.10854,8.52);(471.10854,8.52);(487.10346,9.27);(487.10346,9.27);(495.10854,8.64);(495.10854,8.64);(495.10854,8.64);(497.12419,100.0);(497.12419,100.0);(497.12419,100.0);(497.12419,100.0);(497.12419,100.0);(497.12419,100.0);(497.12419,100.0);(497.12419,100.0);(497.12419,100.0);(497.12419,100.0);(497.12419,100.0);(497.12419,100.0);(497.12419,100.0);(499.13984,14.63);(499.13984,14.63);(499.13984,14.63);(499.13984,14.63);(499.13984,14.63);(499.13984,14.63);(511.10346,16.49);(511.10346,16.49);(511.10346,16.49);(511.10346,16.49);(511.10346,16.49);(511.10346,16.49);(511.10346,16.49);(511.10346,16.49);(511.10346,16.49);(511.10346,16.49);(511.10346,16.49);(511.10346,16.49);(511.10346,16.49);(511.10346,16.49);(513.11911,5.79);(513.11911,5.79);(513.11911,5.79);(513.11911,5.79);(513.11911,5.79);(513.11911,5.79);(513.11911,5.79);(513.11911,5.79);(525.11911,11.31);(525.11911,11.31);(525.11911,11.31);(525.11911,11.31);(525.11911,11.31);(525.11911,11.31);(525.11911,11.31);(525.11911,11.31);(525.11911,11.31);(525.11911,11.31);(525.11911,11.31);(525.11911,11.31);(525.11911,11.31);(525.11911,11.31);(527.13476,27.96);(527.13476,27.96);(527.13476,27.96);(527.13476,27.96);(527.13476,27.96);(527.13476,27.96);(527.13476,27.96);(527.13476,27.96);(527.13476,27.96)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(557.14422,100.0);(557.14422,100.0);(557.14422,100.0);(557.14422,100.0);(557.14422,100.0);(557.14422,100.0);(557.14422,100.0);(557.14422,100.0);(557.14422,100.0);(557.14422,100.0);(557.14422,100.0);(557.14422,100.0);(557.14422,100.0);(557.14422,100.0);(557.14422,100.0);(557.14422,100.0);(557.14422,100.0);(557.14422,100.0);(557.14422,100.0);(557.14422,100.0);(557.14422,100.0);(557.14422,100.0);(557.14422,100.0);(557.14422,100.0);(557.14422,100.0);(557.14422,100.0);(557.14422,100.0);(557.14422,100.0)
Predicted LC-MS/MSNot AvailablePositivemediumView Spectrum(539.13366,11.13);(539.13366,11.13);(539.13366,11.13);(539.13366,11.13);(539.13366,11.13);(539.13366,11.13);(539.13366,11.13);(539.13366,11.13);(539.13366,11.13);(539.13366,11.13);(539.13366,11.13);(557.14422,100.0);(557.14422,100.0);(557.14422,100.0);(557.14422,100.0);(557.14422,100.0);(557.14422,100.0);(557.14422,100.0);(557.14422,100.0);(557.14422,100.0);(557.14422,100.0);(557.14422,100.0);(557.14422,100.0);(557.14422,100.0);(557.14422,100.0);(557.14422,100.0);(557.14422,100.0);(557.14422,100.0);(557.14422,100.0);(557.14422,100.0);(557.14422,100.0);(557.14422,100.0);(557.14422,100.0);(557.14422,100.0);(557.14422,100.0);(557.14422,100.0);(557.14422,100.0);(557.14422,100.0);(557.14422,100.0)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(231.06519,12.0);(231.06519,12.0);(271.0601,14.16);(327.08631,14.48);(419.11253,18.15);(419.11253,18.15);(445.09179,13.58);(445.09179,13.58);(445.09179,13.58);(457.09179,47.41);(471.10744,50.93);(471.10744,50.93);(471.10744,50.93);(471.10744,50.93);(471.10744,50.93);(473.12309,60.85);(473.12309,60.85);(473.12309,60.85);(473.12309,60.85);(489.11801,39.61);(489.11801,39.61);(489.11801,39.61);(489.11801,39.61);(489.11801,39.61);(499.10236,13.97);(499.10236,13.97);(499.10236,13.97);(499.10236,13.97);(509.08671,25.69);(509.08671,25.69);(509.08671,25.69);(509.08671,25.69);(509.08671,25.69);(513.08162,19.57);(513.08162,19.57);(513.11801,42.7);(513.11801,42.7);(513.11801,42.7);(513.11801,42.7);(513.11801,42.7);(513.11801,42.7);(513.11801,42.7);(513.11801,42.7);(513.11801,42.7);(513.11801,42.7);(513.11801,42.7);(515.09727,13.27);(515.09727,13.27);(515.09727,13.27);(517.11292,24.14);(517.11292,24.14);(517.11292,24.14);(517.11292,24.14);(517.11292,24.14);(517.11292,24.14);(523.10236,24.34);(523.10236,24.34);(523.10236,24.34);(523.10236,24.34);(525.11801,68.45);(525.11801,68.45);(525.11801,68.45);(525.11801,68.45);(525.11801,68.45);(527.13366,100.0);(527.13366,100.0);(527.13366,100.0);(527.13366,100.0);(527.13366,100.0);(527.13366,100.0);(527.13366,100.0);(529.14931,22.92);(529.14931,22.92);(529.14931,22.92);(529.14931,22.92);(529.14931,22.92);(529.14931,22.92);(529.14931,22.92);(529.14931,22.92);(529.14931,22.92);(529.14931,22.92);(529.14931,22.92);(539.13366,40.86);(539.13366,40.86);(539.13366,40.86);(539.13366,40.86);(539.13366,40.86);(539.13366,40.86);(539.13366,40.86);(539.13366,40.86);(539.13366,40.86);(539.13366,40.86);(539.13366,40.86);(541.11292,61.48);(541.11292,61.48);(541.11292,61.48);(541.11292,61.48);(541.11292,61.48);(541.11292,61.48);(541.11292,61.48);(541.11292,61.48);(541.11292,61.48);(541.11292,61.48);(541.11292,61.48);(541.11292,61.48);(541.11292,61.48);(541.11292,61.48);(555.12857,27.48);(555.12857,27.48);(555.12857,27.48);(555.12857,27.48);(555.12857,27.48);(555.12857,27.48);(555.12857,27.48);(555.12857,27.48);(557.14422,15.38);(557.14422,15.38);(557.14422,15.38);(557.14422,15.38);(557.14422,15.38);(557.14422,15.38);(557.14422,15.38);(557.14422,15.38);(557.14422,15.38);(557.14422,15.38);(557.14422,15.38);(557.14422,15.38);(557.14422,15.38);(557.14422,15.38);(557.14422,15.38);(557.14422,15.38);(557.14422,15.38);(557.14422,15.38);(557.14422,15.38);(557.14422,15.38);(557.14422,15.38);(557.14422,15.38);(557.14422,15.38);(557.14422,15.38);(557.14422,15.38);(557.14422,15.38);(557.14422,15.38);(557.14422,15.38)

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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