Atractyloside
precursor
Showing entry for Atractyloside
Identification
- PhytoHub ID
- PHUB000005
- Name
- Atractyloside
- Systematic Name
- Not Available
- Synonyms
- Attrattiloside
- Potassium atractylate
- CAS Number
- 17754-44-8
- Average Mass
- 726.8
- Monoisotopic Mass
- 726.222727749
- Chemical Formula
- C30H46O16S2
- IUPAC Name
- Not Available
- InChI Key
- FYQXODZRNSCOTR-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C30H46O16S2/c1-14(2)9-22(32)44-25-24(46-48(39,40)41)23(45-47(36,37)38)20(13-31)43-28(25)42-17-10-18(27(34)35)19-7-8-30-11-16(15(3)26(30)33)5-6-21(30)29(19,4)12-17/h14,16-21,23-26,28,31,33H,3,5-13H2,1-2,4H3,(H,34,35)(H,36,37,38)(H,39,40,41)
- SMILES
CC(C)CC(=O)OC1C(OC2CC(C3CCC45CC(CCC4C3(C)C2)C(=C)C5O)C(O)=O)OC(CO)C(OS(O)(=O)=O)C1OS(O)(=O)=O
- Structure
Structure for Atractyloside
Calculated Properties
- Solubility (ALOGPS)
- Not Available
- LogS (ALOGPS)
- Not Available
- LogP (ALOGPS)
- Not Available
- Hydrogen Acceptors
- Not Available
- Hydrogen Donors
- Not Available
- Rotatable Bond Count
- Not Available
- Polar Surface Area
- Not Available
- Refractivity
- Not Available
- Polarizability
- Not Available
- Formal Charge
- Not Available
- Physiological Charge
- Not Available
- pKa (strongest basic)
- Not Available
- pKa (strongest acidic)
- Not Available
- Number of Rings
- Not Available
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
Taxonomy as Food Phytochemical
- Family
- Terpenoids
- Class
- Diterpenoids
- Sub-class
- Not Available
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (43.05422362,1.135684556);(57.06987282,2.822742271);(59.01275342,0.6482743162);(73.04679982,1.340362213);(85.06478692,0.7608497491);(89.04171392,0.5669594699);(152.9852149,0.8005947012);(153.9930395,0.874249363);(168.980129,0.9175202214);(235.1512583,0.5359134199);(262.9525905,0.6354485816);(263.9604151,0.5861146722);(275.1825567,0.7996229239);(276.1903813,0.9169004873);(289.1982059,0.6577661703);(290.2060305,0.6138686137);(375.2349817,1.619632116);(378.0284893,0.6797629498);(407.031228,1.458426826);(696.1935982,0.5487784345);(697.2014228,1.298739417);(701.3021214,0.7003861736);(709.2194099,0.7025081436);(717.2970355,0.9381099606);(725.2327212,1.161525365);(726.2405458,1.114446319);(767.2432845,0.9084848117);(770.230374,0.550346962);(783.2381986,2.515203364);(784.2410363,1.102351688);(785.2389776,0.6226917148) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (43.05422362,1.117847124);(57.06987282,2.778426134);(59.01275342,0.6380341338);(73.04679982,1.486475522);(85.06478692,0.7484625228);(89.04171392,0.8341365928);(152.9852149,0.7879484563);(153.9930395,0.8604396643);(168.980129,0.9030270135);(203.1430329,0.7167433594);(204.1508575,0.6774677152);(217.1586821,0.6467285471);(262.9525905,0.6254109953);(375.2349817,1.594048304);(378.0284893,0.6690253709);(407.031228,1.435389423);(653.1931974,0.638735438);(654.201022,0.6079069403);(681.2244958,0.8516895379);(697.2014228,1.278224446);(701.3021214,0.6893228289);(717.2970355,0.9232915158);(741.2276353,0.6650117044);(767.2432845,1.058093611);(769.2225494,0.6350113386);(770.230374,0.7138534608);(771.2381986,0.6272274273);(780.2511091,0.7797345287);(781.2589337,0.7600898971);(783.2381986,1.967854421);(784.2410363,0.8624621266) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (43.05422362,1.095930776);(57.06987282,2.723975357);(73.04679982,1.648719735);(85.06478692,0.7332612198);(89.04171392,0.6035830901);(103.0573631,0.9973049724);(163.1117345,0.7347689774);(203.1430329,0.8601098097);(204.1508575,0.9862533393);(217.1586821,0.7072282264);(218.1665067,0.6600260657);(225.0247387,0.6199411091);(226.0325633,0.6903230899);(241.0196528,0.7950234137);(275.1641595,0.5636695649);(303.1954579,1.755743002);(479.0707518,1.249200953);(695.2037607,0.6859115869);(697.2014228,1.253023225);(701.3021214,0.6757322757);(717.2970355,0.905088082);(725.2327212,1.120639167);(726.2405458,1.075217324);(741.2276353,0.6519004645);(769.2225494,0.6179980495);(770.230374,0.6909149284);(771.2381986,0.6148611348);(780.2511091,0.7635124135);(781.2589337,0.8484042808);(783.2381986,2.20389755);(784.2410363,0.9659140165) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (43.05422362,1.034417982);(57.06987282,2.57114321);(59.01275342,0.5901627655);(73.04679982,2.153402541);(85.06478692,0.6907050467);(89.04171392,1.437240121);(163.1117345,0.6933087837);(203.1430329,0.8115771139);(204.1508575,0.9306028482);(217.1586821,0.6673220516);(218.1665067,0.6227833278);(225.0247387,0.6544347283);(226.0325633,0.7146455951);(241.0196528,0.7501632934);(275.1641595,0.5318638545);(303.1954579,1.656673162);(450.0680131,0.5494991834);(479.0707518,1.178713337);(697.2014228,1.182319933);(725.2327212,1.0574058);(726.2405458,1.014546937);(741.2276353,0.615116223);(767.2432845,0.9787053992);(769.2225494,0.5831267911);(770.230374,0.6519292505);(771.2381986,0.5801668805);(780.2511091,0.8468119262);(781.2589337,0.8956463602);(783.2381986,2.973614893);(784.2410363,1.303262171);(785.2389776,0.7361811706) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (43.05422362,1.034417982);(57.06987282,2.57114321);(59.01275342,0.5901627655);(73.04679982,2.153402541);(85.06478692,0.6907050467);(89.04171392,1.437240121);(152.9852149,0.7288290945);(153.9930395,0.795881325);(163.1117345,0.6933087837);(168.980129,0.8352733676);(203.1430329,0.8115771139);(204.1508575,0.9306028482);(217.1586821,0.6673220516);(218.1665067,0.6227833278);(275.1641595,0.5318638545);(303.1954579,1.656673162);(450.0680131,0.5494991834);(479.0707518,1.178713337);(697.2014228,1.182319933);(725.2327212,1.0574058);(726.2405458,1.014546937);(741.2276353,0.615116223);(767.2432845,0.9787053992);(769.2225494,0.5831267911);(770.230374,0.6519292505);(771.2381986,0.5801668805);(780.2511091,0.8468119262);(781.2589337,0.8956463602);(783.2381986,2.973614893);(784.2410363,1.303262171);(785.2389776,0.7361811706) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (43.05422362,1.136227027);(57.06987282,2.824090002);(73.04679982,1.709504543);(85.06478692,0.7612266805);(89.04171392,0.6259052065);(103.0573631,1.034374745);(131.0522772,0.5339693477);(225.0247387,0.6428681887);(226.0325633,0.7158530834);(235.1512583,0.5361708902);(241.0196528,0.8244255051);(275.1825567,0.8000070887);(276.1903813,0.9173409961);(289.1982059,0.6580821826);(290.2060305,0.6141635362);(334.9921143,0.5372296112);(347.2036833,0.5203544063);(375.2349817,1.62041024);(479.0707518,1.295399744);(767.2432845,0.7870631642);(769.2409466,1.160800896);(770.2434253,0.5540107731);(773.3416452,0.6256114891);(781.2589337,0.7866579291);(789.3365593,0.8379907478);(797.272245,1.038306361);(798.2747675,0.5194168061);(798.2800696,0.9962225828);(855.2777224,3.553475943);(856.2802851,1.860925449);(857.278484,1.139942894) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (43.05422362,1.167977499);(57.06987282,2.902970865);(59.01275342,0.6668177479);(73.04679982,1.553534847);(85.06478692,0.7833099865);(89.04171392,0.871766971);(90.04953852,0.6032129941);(152.9852149,0.8234951506);(153.9930395,0.8992566522);(168.980129,0.9437652432);(262.9525905,0.6536251422);(263.9604151,0.602880071);(275.1825567,0.6718856246);(276.1903813,0.6350715486);(289.1982059,0.6065049021);(378.0284893,0.6992070917);(407.031228,1.500144101);(447.2745055,1.489190705);(448.2769252,0.5788367553);(725.2327212,0.5958510615);(726.2405458,0.5670928025);(753.2640196,0.794599496);(769.2409466,1.193431428);(770.2434253,0.5695842155);(773.3416452,0.6431976534);(781.2589337,1.08923865);(789.3365593,0.8615469697);(839.2828083,0.8305897479);(855.2777224,3.392939521);(856.2802851,1.776853875);(857.278484,1.088443361) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (43.05422362,1.079273162);(57.06987282,2.682589223);(59.01275342,0.6158956073);(73.04679982,2.24729726);(85.06478692,0.7217210916);(89.04171392,1.499908041);(225.0247387,0.6829700178);(226.0325633,0.7458062565);(235.1512583,0.5091466883);(241.0196528,0.7828726315);(275.1825567,0.7596849574);(276.1903813,0.8711049757);(289.1982059,0.6249133813);(290.2060305,0.583208332);(334.9921143,0.5369898041);(335.9999389,0.495294064);(347.2036833,0.4941273903);(375.2349817,1.53873797);(450.0680131,0.5734589728);(479.0707518,1.230108725);(769.2409466,1.102293957);(770.2434253,0.5260874016);(781.2589337,0.7320094417);(797.272245,0.985973418);(798.2747675,0.4932370473);(798.2800696,0.9460107555);(839.2828083,0.7671610104);(855.2777224,4.278066185);(856.2802851,2.240387261);(857.278484,1.372388959);(858.2794961,0.4967330617) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (43.05422362,1.079273162);(57.06987282,2.682589223);(59.01275342,0.6158956073);(73.04679982,2.24729726);(85.06478692,0.7217210916);(89.04171392,1.499908041);(152.9852149,0.7606081984);(153.9930395,0.8305841044);(168.980129,0.8716937565);(235.1512583,0.5091466883);(275.1825567,0.7596849574);(276.1903813,0.8711049757);(289.1982059,0.6249133813);(290.2060305,0.583208332);(334.9921143,0.5369898041);(335.9999389,0.495294064);(347.2036833,0.4941273903);(375.2349817,1.53873797);(450.0680131,0.5734589728);(479.0707518,1.230108725);(769.2409466,1.102293957);(770.2434253,0.5260874016);(781.2589337,0.7320094417);(797.272245,0.985973418);(798.2747675,0.4932370473);(798.2800696,0.9460107555);(839.2828083,0.7671610104);(855.2777224,4.278066185);(856.2802851,2.240387261);(857.278484,1.372388959);(858.2794961,0.4967330617) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (43.05422362,1.135257516);(57.06987282,2.821681319);(73.04679982,1.708041954);(85.06478692,0.7605530324);(89.04171392,0.6253680414);(103.0573631,1.033482539);(203.1430329,0.7279713684);(204.1508575,0.688080459);(217.1586821,0.6568597522);(225.0247387,0.6423164656);(226.0325633,0.7152387231);(241.0196528,0.8237179656);(375.2349817,1.619019569);(479.0707518,1.294288005);(725.2327212,0.5790620466);(753.2640196,0.7722104402);(767.2432845,0.6344345636);(769.2409466,1.159804672);(770.2434253,0.5535353093);(773.3416452,0.625074576);(781.2589337,0.5906297476);(789.3365593,0.8372715664);(813.2671591,0.6035138624);(841.2620732,0.5732752753);(842.2698978,0.644451559);(843.2777224,0.566246757);(852.2906329,0.5805123985);(853.2984575,0.5932926109);(855.2777224,3.013903553);(856.2802851,1.578355929);(857.278484,0.9668499224) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (43.05422362,1.073373881);(57.06987282,2.667932232);(59.01275342,0.6125106116);(73.04679982,2.234945992);(85.06478692,0.7176370016);(89.04171392,1.491664465);(203.1430329,0.6880712021);(204.1508575,0.6503667165);(217.1586821,0.620857219);(225.0247387,0.6792163775);(226.0325633,0.7417072648);(241.0196528,0.778569921);(334.9921143,0.5340384789);(375.2349817,1.530280983);(450.0680131,0.5703072111);(479.0707518,1.22334798);(725.2327212,0.5473236116);(753.2640196,0.7298855269);(769.2409466,1.09623569);(770.2434253,0.5231959967);(781.2589337,0.543340539);(813.2671591,0.5704352215);(839.2828083,0.9028474096);(841.2620732,0.5418540136);(842.2698978,0.6091291198);(843.2777224,0.535210729);(852.2906329,0.6652698989);(853.2984575,0.6485082908);(855.2777224,3.747437832);(856.2802851,1.962501658);(857.278484,1.202165203) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (43.05422362,1.073373881);(57.06987282,2.667932232);(59.01275342,0.6125106116);(73.04679982,2.234945992);(85.06478692,0.7176370016);(89.04171392,1.491664465);(152.9852149,0.7564278544);(153.9930395,0.826019169);(168.980129,0.8669028803);(203.1430329,0.6880712021);(204.1508575,0.6503667165);(217.1586821,0.620857219);(334.9921143,0.5340384789);(375.2349817,1.530280983);(450.0680131,0.5703072111);(479.0707518,1.22334798);(725.2327212,0.5473236116);(753.2640196,0.7298855269);(769.2409466,1.09623569);(770.2434253,0.5231959967);(781.2589337,0.543340539);(813.2671591,0.5704352215);(839.2828083,0.9028474096);(841.2620732,0.5418540136);(842.2698978,0.6091291198);(843.2777224,0.535210729);(852.2906329,0.6652698989);(853.2984575,0.6485082908);(855.2777224,3.747437832);(856.2802851,1.962501658);(857.278484,1.202165203) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (43.05422362,1.075934335);(57.06987282,2.674293787);(73.04679982,1.618560308);(85.06478692,0.7194094291);(89.04171392,0.5925093549);(103.0573631,0.978919848);(163.1117345,0.721288419);(203.1430329,0.8443296653);(204.1508575,0.9681588821);(217.1586821,0.6942529488);(218.1665067,0.6479167903);(275.1641595,0.5533281097);(297.0642625,0.5398901637);(298.0720871,0.601178502);(303.1954579,1.723530978);(313.0591766,0.6922593869);(551.1102756,1.094486918);(767.2432845,0.6010994952);(769.2409466,1.098865105);(770.2434253,0.524450927);(797.272245,0.9829063982);(798.2800696,0.9430680457);(813.2671591,0.5718034591);(841.2620732,0.5392328763);(842.2698978,0.6028556182);(843.2777224,0.5364944777);(852.2906329,0.6661248775);(853.2984575,0.7401877061);(855.2777224,3.996216402);(856.2802851,2.092784901);(857.278484,1.281972515) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (43.05422362,1.075934335);(57.06987282,2.674293787);(73.04679982,1.618560308);(85.06478692,0.7194094291);(89.04171392,0.5925093549);(103.0573631,0.978919848);(163.1117345,0.721288419);(203.1430329,0.8443296653);(204.1508575,0.9681588821);(217.1586821,0.6942529488);(218.1665067,0.6479167903);(225.0247387,0.6085672588);(226.0325633,0.6776579652);(241.0196528,0.7804373875);(275.1641595,0.5533281097);(303.1954579,1.723530978);(551.1102756,1.094486918);(767.2432845,0.6010994952);(769.2409466,1.098865105);(770.2434253,0.524450927);(797.272245,0.9829063982);(798.2800696,0.9430680457);(813.2671591,0.5718034591);(841.2620732,0.5392328763);(842.2698978,0.6028556182);(843.2777224,0.5364944777);(852.2906329,0.6661248775);(853.2984575,0.7401877061);(855.2777224,3.996216402);(856.2802851,2.092784901);(857.278484,1.281972515) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (43.05422362,1.030801836);(57.06987282,2.562158466);(59.01275342,0.5880887277);(73.04679982,2.145834733);(85.06478692,0.688208336);(89.04171392,1.432189158);(163.1117345,0.6908722549);(203.1430329,0.8087249488);(204.1508575,0.9273323852);(217.1586821,0.6649768492);(218.1665067,0.6205946499);(225.0247387,0.6521348164);(226.0325633,0.7121340812);(241.0196528,0.747526958);(275.1641595,0.5299946994);(303.1954579,1.650851035);(551.1102756,1.048333267);(701.3021214,0.6353625362);(717.2970355,0.8510161197);(769.2409466,1.052526829);(797.272245,0.9414580101);(798.2800696,0.9032996095);(813.2671591,0.5476909579);(839.2828083,0.8668492829);(842.2698978,0.5774336719);(852.2906329,0.7499622767);(853.2984575,0.7089745739);(855.2777224,4.690591847);(856.2802851,2.456423479);(857.278484,1.504725776);(858.2794961,0.5446320717) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (43.05422362,0.9888636126);(57.06987282,4.841475138);(59.01275342,0.5640405447);(75.02606472,2.37861278);(85.06478692,0.6592937148);(152.9852149,0.6965691221);(153.9930395,0.7606534372);(168.980129,0.7983018801);(261.1669075,2.0453491);(262.9525905,0.5528813268);(263.9604151,0.5099576378);(275.1825567,1.484673073);(317.2295043,0.6678521862);(331.2451535,0.5491209832);(332.2529781,0.5124709428);(378.0284893,0.5914376906);(407.031228,1.268925578);(417.2819293,1.362174929);(709.2194099,1.20258632);(711.217072,2.002944699);(712.2198589,0.8078751739);(739.2483704,1.092346186);(743.349069,0.5890063503);(759.3439831,0.7889320018);(767.2796688,0.976959109);(783.2381986,1.146801432);(784.2460232,0.8210911438);(785.2538478,0.9065974894);(809.2902321,0.764150834);(825.2851462,1.473895992);(826.2880272,0.6967950249) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (43.05422362,1.018031133);(57.06987282,5.465886717);(59.01275342,0.5807646981);(75.02606472,3.837797964);(85.06478692,0.6793954905);(152.9852149,0.7172228305);(153.9930395,0.7832072854);(168.980129,0.821972028);(203.1430329,0.6524090463);(204.1508575,0.6166587527);(217.1586821,0.5886787079);(378.0284893,0.6089741865);(407.031228,1.306550011);(417.2819293,1.402564264);(653.1931974,0.5814030538);(681.2244958,0.7752425633);(709.2194099,0.7209332832);(739.2483704,1.12473493);(743.349069,0.6064707554);(759.3439831,0.812324327);(783.2381986,1.30967945);(783.2745829,0.5851748418);(784.2410363,0.5740002472);(784.2460232,0.9837194632);(785.2538478,0.5878409099);(809.2902321,0.9310870822);(812.2773216,0.6281657088);(822.2980567,0.6861484492);(823.3058813,0.6688617329);(825.2851462,1.333238091);(826.2880272,0.6302979817) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (43.05422362,1.213606284);(57.06987282,0.6284584631);(75.02606472,0.7717620476);(85.06478692,1.170103254);(89.04171392,0.700483538);(163.1117345,0.6675662675);(203.1430329,0.7814433012);(204.1508575,0.8960496166);(217.1586821,0.6425444213);(218.1665067,0.5996594177);(303.1954579,1.595160981);(521.1176994,1.096997086);(695.2037607,0.623177423);(711.217072,3.094118356);(712.2198589,1.247993221);(713.2174436,0.7084845805);(739.2483704,1.100498512);(743.349069,0.5934021839);(759.3439831,0.7948199073);(767.2796688,0.9842502862);(768.2874934,0.9443567094);(783.2381986,2.461903978);(784.2410363,1.07899188);(784.2460232,0.7603185304);(785.2389776,0.609496326);(785.2538478,0.6919183064);(812.2773216,0.6068439229);(822.2980567,0.6706172145);(823.3058813,0.745180559);(825.2851462,1.362112727);(826.2880272,0.6439486752) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (43.05422362,0.6785927435);(75.02606472,0.9400831079);(85.06478692,3.068355342);(131.0886615,0.5914585011);(163.1117345,0.6255826571);(203.1430329,0.7322979014);(204.1508575,0.8396965625);(211.0090895,2.331921854);(217.1586821,0.6021344486);(218.1665067,0.5619465065);(267.0716863,0.5663477346);(276.9502526,1.082591286);(283.0666004,0.6490492047);(303.1954579,1.494840428);(320.9764651,1.395379048);(435.0445393,0.9922607936);(521.1176994,1.028006334);(681.1701244,0.8208251319);(711.217072,2.062621746);(712.2198589,0.8319455363);(739.2483704,1.031287554);(767.2796688,0.9223502434);(783.2381986,1.205632524);(784.2460232,0.5655770989);(785.2538478,0.7274382323);(809.2902321,0.8537287266);(812.2773216,0.5686791743);(822.2980567,0.7386862024);(823.3058813,0.7812853061);(825.2851462,1.595610023);(826.2880272,0.7543362165) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (43.05422362,0.6785927435);(75.02606472,0.9400831079);(85.06478692,3.369149483);(131.0886615,0.5914585011);(152.9852149,0.6576331531);(153.9930395,0.7181353615);(163.1117345,0.6255826571);(168.980129,0.7536793777);(203.1430329,0.7322979014);(204.1508575,0.8396965625);(217.1586821,0.6021344486);(276.9502526,1.296382759);(303.1954579,1.494840428);(320.9764651,1.597252526);(435.0445393,1.188213689);(521.1176994,1.028006334);(681.1701244,0.9829226997);(711.217072,2.312427444);(712.2198589,0.9327030972);(739.2483704,1.031287554);(767.2796688,0.9223502434);(783.2381986,1.379924762);(784.2410363,0.6047870374);(784.2460232,0.5655770989);(785.2538478,0.7274382323);(809.2902321,0.8537287266);(812.2773216,0.5686791743);(822.2980567,0.7386862024);(823.3058813,0.7812853061);(825.2851462,1.595610023);(826.2880272,0.7543362165) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (257.18999,55.07);(259.20564,7.5);(407.03124,40.43);(407.03124,40.43);(407.03124,40.43);(425.04181,6.03);(425.04181,6.03);(425.04181,6.03);(425.04181,6.03);(663.21396,48.27);(663.21396,48.27);(663.21396,48.27);(665.22961,7.44);(665.22961,7.44);(681.22452,100.0);(681.22452,100.0);(681.22452,100.0);(681.22452,100.0);(681.22452,100.0);(681.22452,100.0);(681.22452,100.0);(681.22452,100.0);(681.22452,100.0);(681.22452,100.0);(681.22452,100.0);(681.22452,100.0);(681.22452,100.0);(681.22452,100.0);(681.22452,100.0);(683.24017,22.31);(683.24017,22.31);(683.24017,22.31);(683.24017,22.31);(691.20887,7.33);(691.20887,7.33);(691.20887,7.33);(709.21944,23.63);(709.21944,23.63);(709.21944,23.63);(709.21944,23.63);(709.21944,23.63);(709.21944,23.63);(709.21944,23.63);(709.21944,23.63);(709.21944,23.63);(709.21944,23.63);(709.21944,23.63);(709.21944,23.63);(709.21944,23.63);(709.21944,23.63);(709.21944,23.63);(709.21944,23.63);(709.21944,23.63);(709.21944,23.63);(709.21944,23.63);(709.21944,23.63);(709.21944,23.63);(709.21944,23.63);(709.21944,23.63);(709.21944,23.63);(709.21944,23.63);(709.21944,23.63);(709.21944,23.63);(709.21944,23.63);(709.21944,23.63);(727.23,77.43);(727.23,77.43);(727.23,77.43);(727.23,77.43);(727.23,77.43);(727.23,77.43);(727.23,77.43);(727.23,77.43);(727.23,77.43);(727.23,77.43);(727.23,77.43);(727.23,77.43);(727.23,77.43);(727.23,77.43);(727.23,77.43);(727.23,77.43);(727.23,77.43);(727.23,77.43);(727.23,77.43);(727.23,77.43);(727.23,77.43);(727.23,77.43) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (121.10118,3.18);(201.12739,3.15);(257.18999,6.25);(285.18491,6.12);(285.18491,6.12);(297.14852,3.38);(303.19547,2.92);(303.19547,2.92);(303.19547,2.92);(303.19547,2.92);(303.19547,2.92);(303.19547,2.92);(303.19547,2.92);(303.19547,2.92);(407.03124,4.75);(407.03124,4.75);(407.03124,4.75);(583.25714,6.21);(629.26262,7.59);(629.26262,7.59);(629.26262,7.59);(629.26262,7.59);(629.26262,7.59);(647.27319,3.23);(647.27319,3.23);(647.27319,3.23);(647.27319,3.23);(651.21396,4.16);(655.20887,3.12);(661.19831,15.46);(661.19831,15.46);(663.21396,100.0);(663.21396,100.0);(663.21396,100.0);(665.19322,3.73);(665.19322,3.73);(665.19322,3.73);(665.22961,34.74);(665.22961,34.74);(667.17249,3.2);(667.17249,3.2);(667.20887,4.0);(667.20887,4.0);(669.18814,11.83);(669.18814,11.83);(671.20379,13.11);(681.22452,22.32);(681.22452,22.32);(681.22452,22.32);(681.22452,22.32);(681.22452,22.32);(681.22452,22.32);(681.22452,22.32);(681.22452,22.32);(681.22452,22.32);(681.22452,22.32);(681.22452,22.32);(681.22452,22.32);(681.22452,22.32);(681.22452,22.32);(681.22452,22.32);(691.20887,26.97);(691.20887,26.97);(691.20887,26.97);(697.21944,8.51);(697.21944,8.51);(697.21944,8.51);(699.23509,4.13);(709.21944,57.42);(709.21944,57.42);(709.21944,57.42);(709.21944,57.42);(709.21944,57.42);(709.21944,57.42);(709.21944,57.42);(709.21944,57.42);(709.21944,57.42);(709.21944,57.42);(709.21944,57.42);(709.21944,57.42);(709.21944,57.42);(709.21944,57.42);(709.21944,57.42);(709.21944,57.42);(709.21944,57.42);(709.21944,57.42);(709.21944,57.42);(709.21944,57.42);(709.21944,57.42);(709.21944,57.42);(709.21944,57.42);(709.21944,57.42);(709.21944,57.42);(709.21944,57.42);(709.21944,57.42);(709.21944,57.42);(709.21944,57.42);(725.21435,3.43);(725.21435,3.43);(725.21435,3.43);(725.21435,3.43);(725.21435,3.43);(725.21435,3.43);(725.21435,3.43);(727.23,28.8);(727.23,28.8);(727.23,28.8);(727.23,28.8);(727.23,28.8);(727.23,28.8);(727.23,28.8);(727.23,28.8);(727.23,28.8);(727.23,28.8);(727.23,28.8);(727.23,28.8);(727.23,28.8);(727.23,28.8);(727.23,28.8);(727.23,28.8);(727.23,28.8);(727.23,28.8);(727.23,28.8);(727.23,28.8);(727.23,28.8);(727.23,28.8) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (41.03858,38.76);(75.04406,20.29);(98.97466,30.69);(119.08553,21.36);(127.07536,21.84);(137.09609,27.05);(137.09609,27.05);(137.09609,27.05);(137.09609,27.05);(137.09609,27.05);(137.09609,27.05);(185.11722,37.7);(255.17434,21.73);(257.18999,26.14);(259.20564,19.36);(261.22129,21.02);(265.17982,17.13);(303.19547,42.55);(303.19547,42.55);(303.19547,42.55);(303.19547,42.55);(303.19547,42.55);(303.19547,42.55);(303.19547,42.55);(303.19547,42.55);(307.04821,20.92);(323.04313,26.67);(323.04313,26.67);(324.98938,28.66);(325.05878,18.78);(325.05878,18.78);(327.07443,18.59);(327.07443,18.59);(327.07443,18.59);(343.06934,27.13);(343.06934,27.13);(425.04181,17.43);(425.04181,17.43);(425.04181,17.43);(425.04181,17.43);(557.24149,100.0);(563.10989,21.31);(625.16192,15.95);(625.16192,15.95);(625.16192,15.95);(647.27319,22.42);(647.27319,22.42);(647.27319,22.42);(647.27319,22.42);(655.20887,15.78);(661.19831,18.66);(661.19831,18.66);(667.17249,28.07);(667.17249,28.07);(709.21944,18.67);(709.21944,18.67);(709.21944,18.67);(709.21944,18.67);(709.21944,18.67);(709.21944,18.67);(709.21944,18.67);(709.21944,18.67);(709.21944,18.67);(709.21944,18.67);(709.21944,18.67);(709.21944,18.67);(709.21944,18.67);(709.21944,18.67);(709.21944,18.67);(709.21944,18.67);(709.21944,18.67);(709.21944,18.67);(709.21944,18.67);(709.21944,18.67);(709.21944,18.67);(709.21944,18.67);(709.21944,18.67);(709.21944,18.67);(709.21944,18.67);(709.21944,18.67);(709.21944,18.67);(709.21944,18.67);(709.21944,18.67);(725.21435,46.03);(725.21435,46.03);(725.21435,46.03);(725.21435,46.03);(725.21435,46.03);(725.21435,46.03);(725.21435,46.03);(727.23,21.39);(727.23,21.39);(727.23,21.39);(727.23,21.39);(727.23,21.39);(727.23,21.39);(727.23,21.39);(727.23,21.39);(727.23,21.39);(727.23,21.39);(727.23,21.39);(727.23,21.39);(727.23,21.39);(727.23,21.39);(727.23,21.39);(727.23,21.39);(727.23,21.39);(727.23,21.39);(727.23,21.39);(727.23,21.39);(727.23,21.39);(727.23,21.39) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (83.05024,29.9);(338.96974,17.11);(405.01669,7.55);(405.01669,7.55);(405.01669,7.55);(423.02726,20.35);(423.02726,20.35);(423.02726,20.35);(423.02726,20.35);(423.02726,20.35);(423.02726,20.35);(595.15246,55.81);(597.16811,46.21);(641.15794,18.11);(641.15794,18.11);(641.15794,18.11);(641.15794,18.11);(641.15794,18.11);(641.15794,18.11);(641.15794,18.11);(641.15794,18.11);(641.15794,18.11);(641.15794,18.11);(641.15794,18.11);(663.21506,9.13);(663.21506,9.13);(663.21506,9.13);(681.22562,72.68);(681.22562,72.68);(681.22562,72.68);(681.22562,72.68);(681.22562,72.68);(681.22562,72.68);(681.22562,72.68);(707.20489,12.29);(707.20489,12.29);(707.20489,12.29);(707.20489,12.29);(707.20489,12.29);(725.21545,100.0);(725.21545,100.0);(725.21545,100.0);(725.21545,100.0);(725.21545,100.0);(725.21545,100.0);(725.21545,100.0);(725.21545,100.0);(725.21545,100.0);(725.21545,100.0);(725.21545,100.0);(725.21545,100.0);(725.21545,100.0);(725.21545,100.0);(725.21545,100.0);(725.21545,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (80.96519,19.63);(96.9601,54.97);(99.04515,25.97);(110.97575,19.91);(218.92748,11.08);(273.186,57.75);(275.20165,12.7);(319.19148,18.67);(319.19148,18.67);(322.97483,25.53);(322.97483,25.53);(336.95409,18.57);(338.96974,69.17);(340.98539,15.22);(405.01669,15.12);(405.01669,15.12);(405.01669,15.12);(423.02726,46.21);(423.02726,46.21);(423.02726,46.21);(423.02726,46.21);(423.02726,46.21);(423.02726,46.21);(579.15754,29.54);(581.17319,25.54);(595.15246,100.0);(597.16811,79.78);(611.14737,16.1);(611.14737,16.1);(611.14737,16.1);(623.14737,32.75);(623.14737,32.75);(623.14737,32.75);(623.14737,32.75);(623.21677,16.75);(623.21677,16.75);(625.16302,20.57);(625.16302,20.57);(625.16302,20.57);(625.16302,20.57);(625.16302,20.57);(641.15794,59.31);(641.15794,59.31);(641.15794,59.31);(641.15794,59.31);(641.15794,59.31);(641.15794,59.31);(641.15794,59.31);(641.15794,59.31);(641.15794,59.31);(641.15794,59.31);(641.15794,59.31);(663.21506,18.84);(663.21506,18.84);(663.21506,18.84);(665.19432,16.07);(681.22562,54.09);(681.22562,54.09);(681.22562,54.09);(681.22562,54.09);(681.22562,54.09);(681.22562,54.09);(681.22562,54.09);(695.20489,16.44);(695.20489,16.44);(695.20489,16.44);(697.22054,17.38);(707.20489,32.98);(707.20489,32.98);(707.20489,32.98);(707.20489,32.98);(707.20489,32.98);(725.21545,83.93);(725.21545,83.93);(725.21545,83.93);(725.21545,83.93);(725.21545,83.93);(725.21545,83.93);(725.21545,83.93);(725.21545,83.93);(725.21545,83.93);(725.21545,83.93);(725.21545,83.93);(725.21545,83.93);(725.21545,83.93);(725.21545,83.93);(725.21545,83.93);(725.21545,83.93) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00329,16.51);(67.01894,18.79);(73.0295,4.22);(73.0295,4.22);(80.96519,42.58);(83.05024,3.7);(84.99649,3.24);(96.9601,100.0);(170.99688,15.33);(173.01253,3.62);(273.186,14.25);(282.97991,4.66);(301.18092,3.09);(319.19148,11.53);(319.19148,11.53);(407.03234,4.46);(407.03234,4.46);(407.03234,4.46);(449.04291,4.49);(471.16943,14.02);(553.21129,9.76);(555.22694,35.61);(561.20112,3.45);(595.15246,8.04);(597.16811,7.0);(599.25316,3.78);(611.14737,4.94);(611.14737,4.94);(611.14737,4.94);(623.14737,3.87);(623.14737,3.87);(623.14737,3.87);(623.14737,3.87);(641.15794,13.79);(641.15794,13.79);(641.15794,13.79);(641.15794,13.79);(641.15794,13.79);(641.15794,13.79);(641.15794,13.79);(641.15794,13.79);(641.15794,13.79);(641.15794,13.79);(641.15794,13.79);(645.25864,6.28);(645.25864,6.28);(645.25864,6.28);(645.25864,6.28);(665.19432,4.55);(667.1372,3.58);(667.1372,3.58);(695.20489,5.39);(695.20489,5.39);(695.20489,5.39);(725.21545,9.04);(725.21545,9.04);(725.21545,9.04);(725.21545,9.04);(725.21545,9.04);(725.21545,9.04);(725.21545,9.04);(725.21545,9.04);(725.21545,9.04);(725.21545,9.04);(725.21545,9.04);(725.21545,9.04);(725.21545,9.04);(725.21545,9.04);(725.21545,9.04);(725.21545,9.04) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Coffee | Coffee and coffee products | Publications | Show | |
| Roasted coffee | Coffee and coffee products | 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