Theasaponin
precursor
Showing entry for Theasaponin
Identification
- PhytoHub ID
- PHUB000189
- Name
- Theasaponin
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 1233.358
- Monoisotopic Mass
- 1232.582597702
- Chemical Formula
- C59H92O27
- IUPAC Name
- (2S,3S,4S,5R,6R)-6-{[(3S,4R,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-9-(acetyloxy)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-{[(2Z)-2-methylbut-2-enoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-5-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid
- InChI Key
- BWPGKXYWPBQBPV-MWQJAWBESA-N
- InChI Identifier
InChI=1S/C59H92O27/c1-10-24(2)49(76)86-46-47(79-25(3)63)59(23-62)27(17-54(46,4)5)26-11-12-32-55(6)15-14-34(56(7,22-61)31(55)13-16-57(32,8)58(26,9)18-33(59)66)81-53-45(85-52-44(36(68)29(65)21-78-52)84-50-39(71)35(67)28(64)20-77-50)42(41(73)43(83-53)48(74)75)82-51-40(72)38(70)37(69)30(19-60)80-51/h10-11,27-47,50-53,60-62,64-73H,12-23H2,1-9H3,(H,74,75)/b24-10-/t27-,28+,29-,30+,31+,32+,33+,34-,35-,36-,37-,38-,39+,40+,41-,42-,43-,44+,45+,46-,47-,50-,51-,52-,53+,55-,56-,57+,58+,59-/m0/s1
- SMILES
[H][C@@]12CC(C)(C)[C@@H](OC(=O)C(\C)=C/C)[C@H](OC(C)=O)[C@]1(CO)[C@H](O)C[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4O[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)C(O)=O)[C@@](C)(CO)[C@]3([H])CC[C@@]12C
- Structure
Structure for Theasaponin
Calculated Properties
- Solubility (ALOGPS)
- 1.49e+00 g/l
- LogS (ALOGPS)
- -2.92
- LogP (ALOGPS)
- 0.77
- Hydrogen Acceptors
- 25
- Hydrogen Donors
- 14
- Rotatable Bond Count
- 17
- Polar Surface Area
- 426.7300000000001
- Refractivity
- 290.27209999999997
- Polarizability
- 127.50926580773178
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -3.672687979278853
- pKa (strongest acidic)
- 3.301992370076992
- Number of Rings
- 9
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- Yes
Taxonomy as Food Phytochemical
- Family
- Terpenoids
- Class
- Triterpenoids
- Sub-class
- Saponins
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Prenol lipids
- Super-class
- Lipids and lipid-like molecules
- Sub-class
- Terpene glycosides
- Direct Parent Name
- Triterpene saponins
- Alternative Parent Names
- ["16-oxosteroids", "7-alpha-hydroxysteroids", "Acetals", "Beta hydroxy acids and derivatives", "Carbonyl compounds", "Carboxylic acids", "Cyclic alcohols and derivatives", "Enoate esters", "Fatty acid esters", "Fatty acyl glycosides", "Hydrocarbon derivatives", "O-glucuronides", "O-glycosyl compounds", "Oligosaccharides", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Polyols", "Primary alcohols", "Pyrans", "Secondary alcohols", "Tricarboxylic acids and derivatives", "Triterpenoids"]
- External Descriptor Annotations
- ["Triterpenoids (C30)", "triterpenoid saponin"]
- Substituent Names
- ["1-o-glucuronide", "16-oxosteroid", "7-alpha-hydroxysteroid", "7-hydroxysteroid", "Acetal", "Alcohol", "Aliphatic heteropolycyclic compound", "Alpha,beta-unsaturated carboxylic ester", "Beta-hydroxy acid", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Carboxylic acid ester", "Cyclic alcohol", "Enoate ester", "Fatty acid ester", "Fatty acyl", "Fatty acyl glycoside", "Glucuronic acid or derivatives", "Glycosyl compound", "Hydrocarbon derivative", "Hydroxy acid", "Hydroxysteroid", "O-glucuronide", "O-glycosyl compound", "Oligosaccharide", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Oxosteroid", "Polyol", "Primary alcohol", "Pyran", "Secondary alcohol", "Steroid", "Tricarboxylic acid or derivatives", "Triterpene saponin", "Triterpenoid"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (83.04968984,3.623183119);(133.0500838,2.020795662);(151.0606485,0.8319452252);(163.0606485,0.8894155183);(571.3998645,0.8681028562);(595.3998645,1.358147263);(595.3998645,2.003206145);(611.3947791,0.7925518797);(613.4104292,5.444238154);(613.4104292,3.562057082);(631.4209938,7.450867059);(789.4425171,1.761382074);(805.4374318,1.921696206);(921.4847759,1.749686638);(933.4847759,1.225461194);(937.4796905,1.741765727);(951.4953406,5.688722097);(951.4953406,3.042781019);(969.5059052,4.12652623);(1053.527035,9.019991879);(1065.527035,0.9189457539);(1071.537599,2.043426931);(1083.537599,4.063319507);(1083.537599,5.020339186);(1085.553249,0.8764816955);(1101.548164,2.493023348);(1173.569293,2.191211408);(1191.579858,0.9192801052);(1197.569293,5.85317002);(1215.579858,14.46895593);(1233.590423,2.029323088) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (55.05477522,1.550578121);(83.04968984,3.719058933);(133.0500838,2.832583879);(145.0500838,0.8933033876);(163.0606485,1.365027054);(571.3998645,0.8582767539);(589.4104292,0.9133615021);(595.3998645,1.85289961);(613.4104292,6.12162845);(613.4104292,9.250908472);(631.4209938,10.47218168);(789.4425171,1.479600719);(805.4374318,4.976050942);(807.4530818,2.421579935);(921.4847759,1.332898939);(937.4796905,4.549349695);(939.4953406,2.213927081);(951.4953406,3.89072548);(951.4953406,5.853995277);(969.5059052,4.225835092);(1053.527035,8.325968191);(1055.542685,1.002336732);(1071.537599,0.9887140621);(1083.537599,2.975833622);(1083.537599,6.041610457);(1085.553249,1.053518435);(1101.548164,1.247941692);(1173.569293,1.079973565);(1187.584943,0.8849219716);(1197.569293,1.493984138);(1215.579858,4.131426126) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (53.03912516,3.240996984);(55.05477522,2.917026338);(57.07042529,1.851503818);(73.0289544,1.946613712);(83.04968984,7.98263493);(87.00821896,1.517933202);(133.0500838,5.536429439);(145.0500838,1.686231476);(149.0449984,1.494910787);(163.0606485,1.643299037);(339.0927364,1.552601376);(531.3685644,1.749820617);(571.3998645,1.757185611);(587.3947791,1.956491815);(613.4104292,2.88400803);(613.4104292,3.121208976);(631.4209938,9.570036695);(789.4425171,3.388493888);(805.4374318,8.776711065);(921.4847759,3.097913477);(937.4796905,7.993718799);(951.4953406,1.965616405);(951.4953406,1.93998122);(969.5059052,3.102787938);(1053.527035,3.82287295);(1083.537599,1.709594718);(1083.537599,2.059098717);(1099.532514,1.696987473);(1121.537993,1.592142674);(1143.558729,1.617161865);(1215.579858,4.82798597) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (41.00273965,1.691386426);(59.01330434,4.436032744);(89.02386902,2.061017992);(99.04460446,3.472272982);(103.0395191,1.81119529);(131.0344337,3.497986659);(149.0449984,7.368545695);(221.0661278,2.030134998);(263.0766924,1.886840288);(281.0872571,4.469858791);(611.3947791,3.795397583);(611.3947791,2.442579737);(629.4053438,4.318142004);(949.4796905,4.333298345);(949.4796905,1.672006473);(967.4902552,2.299833667);(1051.511385,4.318872084);(1069.521949,2.343300883);(1081.521949,1.495932755);(1081.521949,4.33727862);(1093.521949,1.645678319);(1099.532514,2.023978286);(1149.532908,1.814551188);(1169.574379,1.982610597);(1171.553643,2.859492361);(1183.553643,2.161263003);(1187.584943,1.436216352);(1189.564208,1.896371768);(1201.564208,2.476892194);(1213.564208,12.80121606);(1231.574773,4.81981586) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (59.01330434,3.035687304);(99.04460446,1.705564771);(131.0344337,8.611148178);(133.0500838,1.755572235);(147.0293483,1.529059406);(149.0449984,10.95975387);(161.0449984,1.847353369);(179.0555631,1.987416191);(263.0766924,2.976047488);(281.0872571,6.329227293);(599.3947791,2.71796853);(611.3947791,2.355283249);(611.3947791,2.883525245);(629.4053438,6.420828423);(787.4268671,1.528151466);(905.4898613,1.64133961);(919.4691258,1.8914832);(937.4796905,1.546655833);(949.4796905,2.51784553);(949.4796905,1.877644453);(967.4902552,1.699338054);(1039.511385,1.695600468);(1051.511385,5.11323513);(1069.521949,2.279012285);(1081.521949,1.609067203);(1081.521949,2.324201963);(1169.574379,1.47703726);(1171.553643,1.756612329);(1183.553643,2.744743193);(1201.564208,1.853902582);(1213.564208,11.32969389) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00273965,3.139878862);(43.01838972,9.558563969);(55.05477522,1.18114725);(59.01330434,7.187779093);(61.0289544,1.441052614);(73.0289544,1.851411489);(89.02386902,1.088967614);(99.04460446,3.046412324);(103.0395191,1.083229046);(131.0344337,3.322206294);(147.0293483,4.637624014);(149.0449984,18.63220947);(161.0449984,1.117351526);(179.0555631,4.83991682);(235.0817778,1.429734479);(281.0872571,5.856475798);(585.379129,1.297955721);(587.3947791,1.02056554);(599.3947791,1.601163793);(601.1616038,0.9984185905);(629.4053438,9.557344925);(803.4217817,2.167672195);(805.4374318,1.455592829);(921.4847759,1.936637902);(935.4640404,1.749253143);(937.4796905,1.398356936);(967.4902552,2.381914202);(1023.51647,1.2233187);(1053.527035,1.341310889);(1111.532514,1.277760835);(1149.532908,1.178773136) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (115.03897,3.68);(115.03897,3.68);(133.04954,4.66);(133.04954,4.66);(133.04954,4.66);(133.04954,4.66);(133.04954,4.66);(133.04954,4.66);(145.04954,3.58);(145.04954,3.58);(145.04954,3.58);(405.22717,5.52);(405.22717,5.52);(513.35745,5.18);(583.39932,9.19);(583.39932,9.19);(585.41497,5.38);(595.39932,4.67);(613.40988,11.91);(613.40988,11.91);(613.40988,11.91);(613.40988,11.91);(613.40988,11.91);(613.40988,11.91);(631.42045,3.66);(631.42045,3.66);(951.49479,4.5);(951.49479,4.5);(951.49479,4.5);(969.50536,4.2);(969.50536,4.2);(973.50027,4.11);(1053.52649,13.88);(1053.52649,13.88);(1053.52649,13.88);(1053.52649,13.88);(1053.52649,13.88);(1071.50067,13.13);(1071.53705,9.48);(1071.53705,9.48);(1071.53705,9.48);(1071.53705,9.48);(1071.53705,9.48);(1071.53705,9.48);(1071.53705,9.48);(1071.53705,9.48);(1073.51632,35.21);(1083.53705,9.91);(1083.53705,9.91);(1083.53705,9.91);(1083.53705,9.91);(1083.53705,9.91);(1083.53705,9.91);(1083.53705,9.91);(1083.53705,9.91);(1083.53705,9.91);(1101.54762,3.81);(1101.54762,3.81);(1101.54762,3.81);(1101.54762,3.81);(1101.54762,3.81);(1101.54762,3.81);(1101.54762,3.81);(1101.54762,3.81);(1101.54762,3.81);(1101.54762,3.81);(1101.54762,3.81);(1101.54762,3.81);(1101.54762,3.81);(1101.54762,3.81);(1115.52688,24.67);(1115.52688,24.67);(1115.52688,24.67);(1115.52688,24.67);(1115.52688,24.67);(1117.54253,3.77);(1117.54253,3.77);(1117.54253,3.77);(1133.53744,29.2);(1133.53744,29.2);(1133.53744,29.2);(1133.53744,29.2);(1133.53744,29.2);(1133.53744,29.2);(1133.53744,29.2);(1133.53744,29.2);(1133.53744,29.2);(1133.53744,29.2);(1133.53744,29.2);(1133.53744,29.2);(1133.53744,29.2);(1151.54801,4.81);(1151.54801,4.81);(1173.56874,5.89);(1173.56874,5.89);(1197.56874,12.42);(1197.56874,12.42);(1197.56874,12.42);(1197.56874,12.42);(1197.56874,12.42);(1215.57931,66.07);(1215.57931,66.07);(1215.57931,66.07);(1215.57931,66.07);(1215.57931,66.07);(1215.57931,66.07);(1215.57931,66.07);(1215.57931,66.07);(1215.57931,66.07);(1215.57931,66.07);(1215.57931,66.07);(1215.57931,66.07);(1215.57931,66.07);(1215.57931,66.07);(1215.57931,66.07);(1215.57931,66.07);(1215.57931,66.07);(1215.57931,66.07);(1215.57931,66.07);(1215.57931,66.07);(1215.57931,66.07);(1233.58987,100.0);(1233.58987,100.0);(1233.58987,100.0);(1233.58987,100.0);(1233.58987,100.0);(1233.58987,100.0);(1233.58987,100.0);(1233.58987,100.0);(1233.58987,100.0);(1233.58987,100.0);(1233.58987,100.0);(1233.58987,100.0);(1233.58987,100.0);(1233.58987,100.0);(1233.58987,100.0);(1233.58987,100.0);(1233.58987,100.0);(1233.58987,100.0);(1233.58987,100.0);(1233.58987,100.0);(1233.58987,100.0);(1233.58987,100.0);(1233.58987,100.0);(1233.58987,100.0);(1233.58987,100.0);(1233.58987,100.0);(1233.58987,100.0);(1233.58987,100.0);(1233.58987,100.0);(1233.58987,100.0);(1233.58987,100.0);(1233.58987,100.0);(1233.58987,100.0);(1233.58987,100.0);(1233.58987,100.0);(1233.58987,100.0);(1233.58987,100.0);(1233.58987,100.0);(1233.58987,100.0);(1233.58987,100.0);(1233.58987,100.0);(1233.58987,100.0);(1233.58987,100.0);(1233.58987,100.0);(1233.58987,100.0);(1233.58987,100.0);(1233.58987,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (39.02293,20.04);(55.05423,65.54);(115.03897,26.31);(115.03897,26.31);(133.04954,18.84);(133.04954,18.84);(133.04954,18.84);(133.04954,18.84);(133.04954,18.84);(133.04954,18.84);(347.22169,23.1);(443.24282,16.02);(443.24282,16.02);(459.13445,15.74);(511.3418,16.79);(513.35745,53.19);(771.29174,16.58);(807.45253,14.21);(939.49479,26.36);(969.46897,13.79);(973.50027,20.08);(983.48462,15.73);(983.48462,15.73);(999.47954,23.49);(1001.49519,16.67);(1003.51084,16.87);(1045.48502,12.25);(1045.48502,12.25);(1053.52649,15.11);(1053.52649,15.11);(1053.52649,15.11);(1053.52649,15.11);(1053.52649,15.11);(1071.53705,16.89);(1071.53705,16.89);(1071.53705,16.89);(1071.53705,16.89);(1071.53705,16.89);(1071.53705,16.89);(1071.53705,16.89);(1071.53705,16.89);(1083.53705,21.24);(1083.53705,21.24);(1083.53705,21.24);(1083.53705,21.24);(1083.53705,21.24);(1083.53705,21.24);(1083.53705,21.24);(1083.53705,21.24);(1083.53705,21.24);(1085.5527,19.01);(1085.5527,19.01);(1085.5527,19.01);(1085.5527,19.01);(1101.54762,33.19);(1101.54762,33.19);(1101.54762,33.19);(1101.54762,33.19);(1101.54762,33.19);(1101.54762,33.19);(1101.54762,33.19);(1101.54762,33.19);(1101.54762,33.19);(1101.54762,33.19);(1101.54762,33.19);(1101.54762,33.19);(1101.54762,33.19);(1101.54762,33.19);(1103.52688,36.74);(1103.52688,36.74);(1115.52688,21.99);(1115.52688,21.99);(1115.52688,21.99);(1115.52688,21.99);(1115.52688,21.99);(1133.53744,18.5);(1133.53744,18.5);(1133.53744,18.5);(1133.53744,18.5);(1133.53744,18.5);(1133.53744,18.5);(1133.53744,18.5);(1133.53744,18.5);(1133.53744,18.5);(1133.53744,18.5);(1133.53744,18.5);(1133.53744,18.5);(1133.53744,18.5);(1203.57931,14.07);(1203.57931,14.07);(1215.57931,39.81);(1215.57931,39.81);(1215.57931,39.81);(1215.57931,39.81);(1215.57931,39.81);(1215.57931,39.81);(1215.57931,39.81);(1215.57931,39.81);(1215.57931,39.81);(1215.57931,39.81);(1215.57931,39.81);(1215.57931,39.81);(1215.57931,39.81);(1215.57931,39.81);(1215.57931,39.81);(1215.57931,39.81);(1215.57931,39.81);(1215.57931,39.81);(1215.57931,39.81);(1215.57931,39.81);(1215.57931,39.81);(1233.58987,100.0);(1233.58987,100.0);(1233.58987,100.0);(1233.58987,100.0);(1233.58987,100.0);(1233.58987,100.0);(1233.58987,100.0);(1233.58987,100.0);(1233.58987,100.0);(1233.58987,100.0);(1233.58987,100.0);(1233.58987,100.0);(1233.58987,100.0);(1233.58987,100.0);(1233.58987,100.0);(1233.58987,100.0);(1233.58987,100.0);(1233.58987,100.0);(1233.58987,100.0);(1233.58987,100.0);(1233.58987,100.0);(1233.58987,100.0);(1233.58987,100.0);(1233.58987,100.0);(1233.58987,100.0);(1233.58987,100.0);(1233.58987,100.0);(1233.58987,100.0);(1233.58987,100.0);(1233.58987,100.0);(1233.58987,100.0);(1233.58987,100.0);(1233.58987,100.0);(1233.58987,100.0);(1233.58987,100.0);(1233.58987,100.0);(1233.58987,100.0);(1233.58987,100.0);(1233.58987,100.0);(1233.58987,100.0);(1233.58987,100.0);(1233.58987,100.0);(1233.58987,100.0);(1233.58987,100.0);(1233.58987,100.0);(1233.58987,100.0);(1233.58987,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (39.02293,28.47);(45.03349,34.84);(55.05423,36.8);(57.03349,19.87);(61.02841,34.69);(73.02841,22.76);(73.02841,22.76);(77.05971,24.41);(77.05971,24.41);(91.03897,13.6);(115.03897,60.44);(115.03897,60.44);(117.05462,23.68);(117.05462,23.68);(131.03389,13.33);(131.03389,13.33);(131.03389,13.33);(133.04954,27.04);(133.04954,27.04);(133.04954,27.04);(133.04954,27.04);(133.04954,27.04);(133.04954,27.04);(139.11174,20.96);(153.12739,39.04);(297.16965,22.5);(447.27412,31.34);(447.27412,31.34);(447.27412,31.34);(447.27412,31.34);(515.33672,17.83);(581.38367,23.42);(581.38367,23.42);(717.42084,14.87);(771.29174,53.14);(773.30739,43.01);(893.40129,27.09);(907.41694,24.49);(907.41694,24.49);(1083.53705,22.01);(1083.53705,22.01);(1083.53705,22.01);(1083.53705,22.01);(1083.53705,22.01);(1083.53705,22.01);(1083.53705,22.01);(1083.53705,22.01);(1083.53705,22.01);(1111.53197,15.59);(1113.54762,16.9);(1113.54762,16.9);(1145.57383,16.43);(1145.57383,16.43);(1159.55309,52.71);(1159.55309,52.71);(1159.55309,52.71);(1159.55309,52.71);(1159.55309,52.71);(1175.54801,14.74);(1233.58987,100.0);(1233.58987,100.0);(1233.58987,100.0);(1233.58987,100.0);(1233.58987,100.0);(1233.58987,100.0);(1233.58987,100.0);(1233.58987,100.0);(1233.58987,100.0);(1233.58987,100.0);(1233.58987,100.0);(1233.58987,100.0);(1233.58987,100.0);(1233.58987,100.0);(1233.58987,100.0);(1233.58987,100.0);(1233.58987,100.0);(1233.58987,100.0);(1233.58987,100.0);(1233.58987,100.0);(1233.58987,100.0);(1233.58987,100.0);(1233.58987,100.0);(1233.58987,100.0);(1233.58987,100.0);(1233.58987,100.0);(1233.58987,100.0);(1233.58987,100.0);(1233.58987,100.0);(1233.58987,100.0);(1233.58987,100.0);(1233.58987,100.0);(1233.58987,100.0);(1233.58987,100.0);(1233.58987,100.0);(1233.58987,100.0);(1233.58987,100.0);(1233.58987,100.0);(1233.58987,100.0);(1233.58987,100.0);(1233.58987,100.0);(1233.58987,100.0);(1233.58987,100.0);(1233.58987,100.0);(1233.58987,100.0);(1233.58987,100.0);(1233.58987,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (41.00329,2.83);(59.01385,87.19);(59.01385,87.19);(99.04515,9.14);(131.03498,4.23);(131.03498,4.23);(131.03498,4.23);(131.03498,4.23);(131.03498,4.23);(131.03498,4.23);(131.03498,4.23);(923.46459,3.77);(967.4908,3.66);(967.4908,3.66);(1157.53854,5.9);(1157.53854,5.9);(1157.53854,5.9);(1157.53854,5.9);(1157.53854,5.9);(1157.53854,5.9);(1159.55419,9.59);(1159.55419,9.59);(1159.55419,9.59);(1159.55419,9.59);(1159.55419,9.59);(1171.55419,11.54);(1171.55419,11.54);(1171.55419,11.54);(1171.55419,11.54);(1171.55419,11.54);(1171.55419,11.54);(1171.55419,11.54);(1171.55419,11.54);(1171.55419,11.54);(1171.55419,11.54);(1171.55419,11.54);(1171.55419,11.54);(1189.56476,25.04);(1189.56476,25.04);(1189.56476,25.04);(1189.56476,25.04);(1189.56476,25.04);(1189.56476,25.04);(1189.56476,25.04);(1213.56476,4.76);(1213.56476,4.76);(1213.56476,4.76);(1213.56476,4.76);(1213.56476,4.76);(1213.56476,4.76);(1231.57532,100.0);(1231.57532,100.0);(1231.57532,100.0);(1231.57532,100.0);(1231.57532,100.0);(1231.57532,100.0);(1231.57532,100.0);(1231.57532,100.0);(1231.57532,100.0);(1231.57532,100.0);(1231.57532,100.0);(1231.57532,100.0);(1231.57532,100.0);(1231.57532,100.0);(1231.57532,100.0);(1231.57532,100.0);(1231.57532,100.0);(1231.57532,100.0);(1231.57532,100.0);(1231.57532,100.0);(1231.57532,100.0);(1231.57532,100.0);(1231.57532,100.0);(1231.57532,100.0);(1231.57532,100.0);(1231.57532,100.0);(1231.57532,100.0);(1231.57532,100.0);(1231.57532,100.0);(1231.57532,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (41.00329,4.31);(55.05532,4.55);(59.01385,100.0);(59.01385,100.0);(97.0295,4.82);(99.04515,6.29);(1159.55419,5.57);(1159.55419,5.57);(1159.55419,5.57);(1159.55419,5.57);(1159.55419,5.57);(1231.57532,3.28);(1231.57532,3.28);(1231.57532,3.28);(1231.57532,3.28);(1231.57532,3.28);(1231.57532,3.28);(1231.57532,3.28);(1231.57532,3.28);(1231.57532,3.28);(1231.57532,3.28);(1231.57532,3.28);(1231.57532,3.28);(1231.57532,3.28);(1231.57532,3.28);(1231.57532,3.28);(1231.57532,3.28);(1231.57532,3.28);(1231.57532,3.28);(1231.57532,3.28);(1231.57532,3.28);(1231.57532,3.28);(1231.57532,3.28);(1231.57532,3.28);(1231.57532,3.28);(1231.57532,3.28);(1231.57532,3.28);(1231.57532,3.28);(1231.57532,3.28);(1231.57532,3.28);(1231.57532,3.28) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00329,38.52);(43.01894,12.27);(55.05532,12.63);(59.01385,100.0);(59.01385,100.0);(113.02442,5.45);(113.02442,5.45);(115.04007,18.06);(115.04007,18.06);(129.01933,3.51);(129.01933,3.51);(129.01933,3.51);(131.03498,9.35);(131.03498,9.35);(131.03498,9.35);(131.03498,9.35);(131.03498,9.35);(131.03498,9.35);(131.03498,9.35);(133.05063,3.74);(133.05063,3.74);(133.05063,3.74);(133.05063,3.74);(133.05063,3.74);(133.05063,3.74);(140.98295,5.31);(147.0299,8.94);(147.0299,8.94);(147.0299,8.94);(789.44307,2.98);(921.48532,3.46);(921.48532,3.46);(1117.50724,3.85);(1141.54363,6.95);(1141.54363,6.95);(1141.54363,6.95);(1141.54363,6.95);(1141.54363,6.95);(1141.54363,6.95);(1159.55419,3.73);(1159.55419,3.73);(1159.55419,3.73);(1159.55419,3.73);(1159.55419,3.73);(1171.55419,5.71);(1171.55419,5.71);(1171.55419,5.71);(1171.55419,5.71);(1171.55419,5.71);(1171.55419,5.71);(1171.55419,5.71);(1171.55419,5.71);(1171.55419,5.71);(1171.55419,5.71);(1171.55419,5.71);(1171.55419,5.71);(1173.56984,3.01);(1173.56984,3.01);(1173.56984,3.01);(1173.56984,3.01);(1173.56984,3.01);(1173.56984,3.01);(1189.56476,3.09);(1189.56476,3.09);(1189.56476,3.09);(1189.56476,3.09);(1189.56476,3.09);(1189.56476,3.09);(1189.56476,3.09);(1231.57532,6.78);(1231.57532,6.78);(1231.57532,6.78);(1231.57532,6.78);(1231.57532,6.78);(1231.57532,6.78);(1231.57532,6.78);(1231.57532,6.78);(1231.57532,6.78);(1231.57532,6.78);(1231.57532,6.78);(1231.57532,6.78);(1231.57532,6.78);(1231.57532,6.78);(1231.57532,6.78);(1231.57532,6.78);(1231.57532,6.78);(1231.57532,6.78);(1231.57532,6.78);(1231.57532,6.78);(1231.57532,6.78);(1231.57532,6.78);(1231.57532,6.78);(1231.57532,6.78);(1231.57532,6.78);(1231.57532,6.78);(1231.57532,6.78);(1231.57532,6.78);(1231.57532,6.78);(1231.57532,6.78) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Tea | Teas and herbal teas | 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