Ursolic acid (2-alpha-hydroxy-)
precursor
Showing entry for Ursolic acid (2-alpha-hydroxy-)
Identification
- PhytoHub ID
- PHUB000191
- Name
- Ursolic acid (2-alpha-hydroxy-)
- Systematic Name
- Not Available
- Synonyms
- Corosolic acid
- Glucosol
- CAS Number
- Not Available
- Average Mass
- 472.71
- Monoisotopic Mass
- 472.355260026
- Chemical Formula
- C30H48O4
- IUPAC Name
- (1S,2R,4aS,6aS,6bR,8aR,10R,11R,12aR,12bR,14bS)-10,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid
- InChI Key
- HFGSQOYIOKBQOW-ZSDYHTTISA-N
- InChI Identifier
InChI=1S/C30H48O4/c1-17-10-13-30(25(33)34)15-14-28(6)19(23(30)18(17)2)8-9-22-27(5)16-20(31)24(32)26(3,4)21(27)11-12-29(22,28)7/h8,17-18,20-24,31-32H,9-16H2,1-7H3,(H,33,34)/t17-,18+,20-,21+,22-,23+,24+,27+,28-,29-,30+/m1/s1
- SMILES
C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(O)=O
- Structure
Structure for Ursolic acid (2-alpha-hydroxy-)
Calculated Properties
- Solubility (ALOGPS)
- 4.57e-03 g/l
- LogS (ALOGPS)
- -5.01
- LogP (ALOGPS)
- 5.49
- Hydrogen Acceptors
- 4
- Hydrogen Donors
- 3
- Rotatable Bond Count
- 1
- Polar Surface Area
- 77.76
- Refractivity
- 135.05949999999999
- Polarizability
- 55.890298539917595
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -3.1598164618201268
- pKa (strongest acidic)
- 4.744125421374318
- Number of Rings
- 5
- Rule of Five
- No
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- ChEBI
- 67895
- PubChem
- 6918774
- MetaboLights
- MTBLC67895
Taxonomy as Food Phytochemical
- Family
- Terpenoids
- Class
- Triterpenoids
- Sub-class
- Ursanes
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| LC-MS/MS | LC-ESI-QTOF | Negative | high | View Spectrum | (393.3175,0.001001);(423.3274,0.00500501);(471.3524,1.0);(472.3553,0.27227227);(473.3557,0.02002002);(474.3602,0.001001) | |
| LC-MS/MS | LC-ESI-QTOF | Negative | low | View Spectrum | (471.3524,1.0);(471.4522,0.002002);(472.3553,0.26526527);(473.3567,0.01901902);(474.3593,0.002002) | |
| LC-MS/MS | LC-ESI-QTOF | Negative | high | View Spectrum | (393.3159,0.01101101);(405.3177,0.004004);(423.3304,0.01501502);(424.3335,0.004004);(471.3514,1.0);(472.3543,0.28828829);(473.3566,0.01901902) | |
| LC-MS/MS | LC-ESI-QTOF | Negative | medium | View Spectrum | (471.3528,1.0);(472.3553,0.25225225);(473.3589,0.01801802);(474.358,0.001001) | |
| LC-MS/MS | LC-ESI-QTOF | Negative | medium | View Spectrum | (469.335,0.001001);(471.3525,1.0);(471.4607,0.002002);(472.3556,0.27127127);(473.3566,0.02002002);(474.3575,0.001001) | |
| LC-MS/MS | LC-ESI-QTOF | Positive | low | View Spectrum | (81.06824,0.03103103);(95.06789,0.03903904);(95.07783,0.03703704);(95.08423,0.08908909);(96.08575,0.03103103);(105.07023,0.04204204);(107.08595,0.03903904);(119.08591,0.02602603);(121.09074,0.02602603);(121.10425,0.03403403);(123.11436,0.03703704);(133.07428,0.02802803);(135.12233,0.05905906);(137.13046,0.02802803);(145.08359,0.03103103);(147.11505,0.05505506);(155.9807,0.02602603);(161.13701,0.03703704);(162.14061,0.03003003);(163.11058,0.07607608);(163.14278,0.06906907);(163.15474,0.03703704);(164.11656,0.02602603);(175.14651,0.14814815);(177.08505,0.02602603);(177.15311,0.02602603);(177.16571,0.0980981);(178.96329,0.02602603);(182.13098,0.03603604);(187.1329,0.04004004);(187.14743,0.10610611);(189.14543,0.03103103);(189.16577,0.27727728);(190.16959,0.15915916);(191.17831,0.07307307);(193.15718,0.04504505);(199.1434,0.03103103);(200.14114,0.02602603);(201.15582,0.02602603);(202.16399,0.02602603);(203.1774,0.16816817);(203.18489,0.14814815);(204.18475,0.07907908);(205.15869,1.0);(206.15912,0.06906907);(206.1705,0.02802803);(207.16319,0.02802803);(207.18176,0.03303303);(210.24075,0.06406406);(215.17781,0.11511512);(218.20016,0.04004004);(222.19189,0.03303303);(223.16571,0.04204204);(229.19418,0.09209209);(235.17795,0.02602603);(249.98911,0.03303303);(285.27139,0.03103103);(295.23627,0.04404404);(295.24875,0.08408408);(296.23334,0.07007007);(296.24826,0.03003003);(313.25662,0.05505506);(314.25656,0.06906907);(321.25275,0.03303303);(326.87787,0.02802803);(336.26178,0.02802803);(353.27835,0.04704705);(391.32162,0.02802803);(392.33951,0.06506507);(395.30045,0.03103103);(409.34579,0.05605606);(409.36078,0.03603604);(438.34113,0.02602603) | |
| LC-MS/MS | LC-ESI-QTOF | Positive | low | View Spectrum | (67.05119,0.07807808);(69.06978,0.10510511);(71.08629,0.06606607);(79.05293,0.11711712);(81.06959,0.12512513);(81.07241,0.06606607);(93.07186,0.06606607);(95.08294,0.24624625);(105.07065,0.09009009);(107.03849,0.08208208);(107.07722,0.06606607);(107.08643,0.25025025);(109.09879,0.08608609);(117.06778,0.06606607);(119.08327,0.44144144);(119.08966,0.36736737);(121.06837,0.08208208);(121.09955,1.0);(123.12657,0.07407407);(131.08557,0.07007007);(133.09337,0.14814815);(133.10167,0.33233233);(134.10315,0.07807808);(144.08929,0.0980981);(145.0975,0.27027027);(147.11095,0.25025025);(147.12036,0.38738739);(148.11726,0.1021021);(159.11195,0.07007007);(159.12283,0.08208208);(161.12967,0.12512513);(163.10989,0.21521522);(164.11743,0.07807808);(173.13029,0.07807808);(174.14476,0.08208208);(175.13373,0.06606607);(176.14786,0.07807808);(177.16429,0.0980981);(177.17674,0.10510511);(178.16507,0.0980981);(185.14928,0.06606607);(189.15414,0.06206206);(189.16177,0.24224224);(203.18512,0.08208208);(205.16599,0.15615616) | |
| LC-MS/MS | LC-ESI-QTOF | Positive | low | View Spectrum | (84.0532,0.05605606);(93.06836,0.03903904);(107.0761,0.03303303);(107.08492,0.12212212);(108.08604,0.03103103);(119.08396,0.03103103);(121.1003,0.06306306);(134.10623,0.03403403);(137.09924,0.03003003);(137.13026,0.06406406);(145.0981,0.04904905);(145.11253,0.05205205);(147.11618,0.02702703);(148.11516,0.03603604);(149.09895,0.03303303);(151.11148,0.02702703);(160.12161,0.03403403);(161.12532,0.02802803);(163.10593,0.04504505);(163.11479,0.09409409);(163.14462,0.12512513);(163.15236,0.03403403);(164.11583,0.05305305);(164.14966,0.03603604);(167.10777,0.05605606);(172.1239,0.03903904);(173.13699,0.02802803);(175.13472,0.03103103);(175.14516,0.03003003);(175.15617,0.03403403);(176.15448,0.03103103);(177.14915,0.05805806);(177.17146,0.03003003);(178.16144,0.09409409);(187.14679,0.08808809);(189.12308,0.03903904);(189.13913,0.02702703);(189.15488,0.16516517);(189.16391,0.38238238);(190.1691,0.03103103);(192.18219,0.02702703);(193.38889,0.02802803);(195.11211,0.03603604);(201.16434,0.03603604);(202.16541,0.08308308);(203.17482,0.38238238);(204.18718,0.09409409);(205.15851,1.0);(205.19922,0.11911912);(206.16136,0.12712713);(207.168,0.05505506);(207.17632,0.07807808);(207.36754,0.03303303);(208.19255,0.02702703);(215.1801,0.07107107);(217.16226,0.04904905);(217.17393,0.02802803);(219.17593,0.02702703);(219.20682,0.02802803);(221.18497,0.02802803);(227.17949,0.07107107);(267.20389,0.03103103);(281.22729,0.03603604);(295.2475,0.02802803);(296.24283,0.03803804);(313.25711,0.05805806);(314.25879,0.03303303);(331.26306,0.03803804);(366.32703,0.02702703);(401.31497,0.02802803);(409.32904,0.07107107);(409.35281,0.0970971);(437.32745,0.03103103);(437.35522,0.06406406) | |
| LC-MS/MS | LC-ESI-QTOF | Positive | low | View Spectrum | (81.06567,0.2022022);(91.05006,0.23523524);(91.05563,0.1041041);(92.05794,0.1041041);(93.06143,0.0980981);(95.08199,0.35035035);(95.08758,0.31731732);(105.06876,0.22422422);(105.07536,0.09309309);(107.0871,0.63363363);(108.09127,0.24624625);(109.10323,0.21321321);(117.06877,0.13713714);(119.07815,0.1041041);(119.086,0.81381381);(121.10387,0.45945946);(121.11089,0.13713714);(125.08968,0.12612613);(129.06639,0.14814815);(131.08572,0.56756757);(132.0892,0.0980981);(133.10194,1.0);(135.11066,0.25725726);(135.11821,0.25725726);(143.08786,0.14214214);(144.09567,0.10910911);(147.11839,0.64964965);(148.11696,0.24024024);(149.09541,0.09309309);(149.14461,0.0980981);(150.14163,0.09309309);(152.11403,0.13713714);(153.06934,0.09309309);(158.10413,0.13113113);(159.11473,0.1971972);(161.11195,0.14214214);(161.13327,0.34434434);(164.1131,0.16916917);(165.1221,0.15315315);(171.12234,0.09309309);(173.83638,0.10910911);(177.15794,0.35535536);(177.17114,0.26226226);(187.1496,0.13713714);(189.15666,0.23023023);(189.16946,0.16416416);(201.15753,0.15315315);(201.17044,0.13113113);(203.15919,0.11511512);(203.18834,0.23023023);(213.1566,0.10910911);(230.20131,0.09309309) | |
| LC-MS/MS | LC-ESI-QTOF | Positive | low | View Spectrum | (81.05463,0.03803804);(81.06846,0.03303303);(85.14274,0.03503504);(107.08975,0.03803804);(119.08185,0.05405405);(121.09615,0.03803804);(121.10562,0.05605606);(123.08245,0.03803804);(136.11092,0.04204204);(147.1187,0.1001001);(149.09303,0.03703704);(149.12817,0.03803804);(153.09737,0.05805806);(159.11826,0.06306306);(161.0498,0.03303303);(161.13152,0.03803804);(163.11369,0.07107107);(163.87982,0.03803804);(164.11037,0.04204204);(164.11745,0.03803804);(167.10628,0.03503504);(173.12639,0.04804805);(175.1107,0.03503504);(175.15103,0.16516517);(177.13835,0.04804805);(177.16101,0.13713714);(177.16869,0.09209209);(179.10419,0.1021021);(179.13782,0.07107107);(186.13422,0.05205205);(187.14401,0.03503504);(188.16014,0.07707708);(189.15782,0.15615616);(189.16992,0.07107107);(191.1821,0.03803804);(195.57423,0.04604605);(202.17235,0.05205205);(203.15239,0.03803804);(203.18205,0.12512513);(205.15509,1.0);(205.16301,0.41741742);(205.19525,0.11311311);(206.16333,0.04204204);(206.17233,0.0960961);(207.16931,0.04204204);(207.17755,0.11311311);(211.16258,0.04004004);(215.18034,0.07707708);(219.20903,0.04604605);(223.16542,0.04204204);(229.15872,0.03803804);(229.18997,0.08808809);(231.17732,0.04004004);(241.18071,0.05805806);(243.2162,0.03703704);(248.17477,0.04804805);(249.17664,0.11011011);(257.96652,0.07507508);(266.18857,0.03703704);(284.50159,0.03303303);(321.26196,0.03303303);(340.27396,0.03303303);(357.99091,0.03303303);(382.33276,0.04004004);(382.35428,0.03303303);(391.33597,0.07107107);(409.35437,0.50750751);(410.34079,0.17717718);(410.35834,0.07107107);(412.37061,0.03803804);(427.34766,0.05205205);(428.36798,0.03803804);(431.03152,0.03303303);(437.32626,0.03503504);(437.34622,0.20620621);(437.35831,0.09209209);(438.3367,0.03503504);(438.358,0.08708709);(447.09271,0.03303303);(455.33881,0.18118118);(455.36368,0.14214214);(456.36075,0.04004004);(473.34534,0.07907908);(473.36496,0.46746747) | |
| LC-MS/MS | LC-ESI-QTOF | Positive | low | View Spectrum | (95.08581,0.12312312);(105.06986,0.06906907);(107.08256,0.03703704);(109.09679,0.05405405);(111.11335,0.03203203);(121.09735,0.04104104);(121.11024,0.03903904);(122.1144,0.05005005);(123.11865,0.04104104);(133.09792,0.13613614);(135.11609,0.03703704);(135.12184,0.04704705);(145.0976,0.05605606);(147.11595,0.09309309);(148.12309,0.03403403);(149.10599,0.03403403);(159.12184,0.04304304);(161.13098,0.13813814);(161.13896,0.07107107);(162.12755,0.05405405);(163.09825,0.03703704);(163.10434,0.03403403);(163.14845,0.24824825);(165.11446,0.04704705);(165.14104,0.06906907);(167.11087,0.04904905);(173.13129,0.06306306);(175.14919,0.11411411);(176.15048,0.03903904);(177.15678,0.12912913);(177.16483,0.15315315);(179.13338,0.03903904);(185.08693,0.03503504);(187.14432,0.03203203);(187.15799,0.04304304);(188.15851,0.04304304);(189.12862,0.03903904);(189.15825,0.26726727);(189.16617,0.18118118);(190.17166,0.06906907);(191.16916,0.07507508);(191.17706,0.03403403);(193.12164,0.04704705);(193.18602,0.03903904);(201.15919,0.04704705);(203.18018,0.32832833);(205.15881,1.0);(205.1815,0.05605606);(206.15594,0.11811812);(206.16762,0.03703704);(207.16914,0.04504505);(207.18091,0.04504505);(215.13696,0.03403403);(215.1723,0.03703704);(215.19543,0.03403403);(217.19182,0.03903904);(218.20172,0.03903904);(219.16934,0.03703704);(220.17766,0.03503504);(225.16411,0.03903904);(231.19862,0.03903904);(245.20062,0.03903904);(249.18515,0.03403403);(259.23428,0.03203203);(281.22281,0.03903904);(295.24203,0.0990991);(295.26083,0.03203203);(313.24814,0.03203203);(313.26413,0.04704705);(314.25235,0.06306306);(314.26691,0.03203203);(322.25845,0.04104104);(340.25223,0.05005005);(391.33459,0.06506507);(391.35391,0.03703704);(413.39001,0.03203203);(431.72217,0.04504505);(437.34985,0.03903904) | |
| LC-MS/MS | LC-ESI-QTOF | Positive | low | View Spectrum | (95.07881,0.05105105);(109.10365,0.05905906);(119.0735,0.03703704);(119.08548,0.05305305);(121.10058,0.08408408);(123.11009,0.03703704);(133.09981,0.03703704);(145.09598,0.04104104);(145.10693,0.04104104);(147.12038,0.04104104);(155.36934,0.04104104);(157.09804,0.04104104);(159.12057,0.03503504);(159.14494,0.05105105);(161.13503,0.04104104);(163.11215,0.14514515);(163.14227,0.03703704);(173.14127,0.03903904);(177.16081,0.11011011);(178.16052,0.03703704);(179.14043,0.05505506);(186.1228,0.03703704);(187.14961,0.14514515);(189.16368,0.29029029);(190.16881,0.08608609);(191.18034,0.09009009);(201.16225,0.04104104);(201.17514,0.07607608);(203.16556,0.04704705);(203.17969,0.18418418);(204.1731,0.07307307);(205.13792,0.11211211);(205.16049,1.0);(205.19029,0.04904905);(206.16002,0.11211211);(207.17427,0.17617618);(213.13622,0.04104104);(213.16435,0.1041041);(215.18326,0.05505506);(221.18869,0.03503504);(223.17297,0.06906907);(249.18179,0.12012012);(255.21631,0.03503504);(263.20432,0.03703704);(285.25067,0.03503504);(295.24377,0.04104104);(306.4086,0.07107107);(313.22629,0.03703704);(320.78137,0.04104104);(391.32462,0.04304304);(391.349,0.03503504);(409.25162,0.04704705);(409.33957,0.1001001);(409.35464,0.25725726);(410.34302,0.04104104);(410.3558,0.11411411);(410.36642,0.04704705);(411.3363,0.03903904);(411.35181,0.08408408);(427.35507,0.09409409);(437.34082,0.30830831);(438.32498,0.03703704);(438.34161,0.15515516);(455.33353,0.03903904);(455.35754,0.35335335);(456.32925,0.09409409);(456.34341,0.10610611);(456.3656,0.03703704);(457.37784,0.03703704);(459.3685,0.03503504);(468.38995,0.03503504);(472.33994,0.03703704);(473.31418,0.04304304);(473.33182,0.03903904);(473.35812,0.30630631) | |
| LC-MS/MS | LC-ESI-QTOF | Positive | low | View Spectrum | (187.1571,0.03103103);(189.16748,0.01601602);(190.16513,0.01601602);(204.18039,0.02102102);(205.15762,0.23623624);(205.17606,0.03603604);(206.16368,0.03303303);(207.17749,0.06606607);(219.17314,0.01601602);(236.17992,0.01801802);(249.1916,0.03503504);(295.24905,0.02102102);(303.10345,0.04904905);(313.24631,0.02102102);(333.4906,0.02102102);(391.33972,0.03303303);(392.3447,0.01701702);(409.25488,0.01601602);(409.34399,0.35835836);(409.35837,0.11611612);(410.33173,0.04104104);(410.34671,0.03403403);(410.36667,0.03603604);(410.39417,0.01801802);(411.35123,0.04004004);(416.32681,0.01901902);(427.33002,0.01901902);(427.35596,0.05905906);(427.38016,0.01601602);(427.40289,0.02602603);(428.36218,0.01601602);(429.36218,0.02002002);(432.14075,0.01701702);(437.33487,0.27027027);(437.35077,0.18018018);(437.37769,0.04104104);(438.33459,0.03503504);(455.34949,0.53453453);(456.34183,0.02102102);(456.36575,0.10510511);(457.32117,0.01901902);(457.37329,0.01901902);(458.35568,0.01701702);(466.44696,0.02102102);(472.34326,0.01601602);(472.36975,0.01601602);(473.30853,0.01801802);(473.33646,0.18318318);(473.36319,1.0) | |
| LC-MS/MS | LC-ESI-QTOF | Positive | low | View Spectrum | (109.08733,0.07407407);(121.0966,0.14614615);(121.10341,0.06706707);(123.11742,0.09209209);(135.11803,0.16116116);(145.0999,0.1041041);(147.11229,0.10910911);(149.12842,0.11211211);(149.17274,0.04204204);(159.11057,0.06006006);(159.11604,0.04504505);(163.11037,0.06206206);(163.121,0.07707708);(163.14987,0.09209209);(164.11726,0.05205205);(173.12769,0.06006006);(175.13152,0.04204204);(175.14751,0.04704705);(175.15778,0.04504505);(177.16833,0.05505506);(179.15005,0.05005005);(187.14374,0.1041041);(188.16075,0.04504505);(189.14455,0.06006006);(189.16357,0.79179179);(190.16736,0.06006006);(203.1581,0.05005005);(203.17538,0.09209209);(203.18948,0.06706707);(204.1898,0.05705706);(205.16061,1.0);(205.1963,0.19419419);(205.24748,0.05505506);(206.16309,0.1021021);(206.1933,0.04504505);(207.17136,0.19119119);(210.43964,0.06706707);(214.16658,0.04204204);(215.17697,0.08908909);(221.1918,0.05005005);(223.15833,0.04504505);(235.16354,0.11911912);(241.20367,0.06506507);(245.19838,0.04704705);(249.18239,0.05205205);(249.19588,0.0970971);(285.26138,0.04204204);(295.24545,0.13613614);(313.23444,0.05005005);(313.25516,0.04504505);(391.3255,0.04504505);(408.75885,0.04204204);(409.35251,0.81081081);(410.34262,0.15415415);(410.37625,0.11711712);(427.35739,0.16116116);(427.37686,0.04204204);(428.35693,0.17117117);(437.30423,0.05205205);(437.32928,0.11411411);(437.34772,0.15915916);(437.37619,0.05005005);(438.35327,0.22622623);(439.34619,0.05505506);(439.36374,0.04704705);(455.3334,0.05205205);(455.3522,0.27827828);(455.36343,0.12912913);(456.34946,0.26626627);(457.35306,0.04204204);(472.35297,0.05205205);(473.34711,0.13613614);(473.36707,0.4964965);(473.3905,0.09209209) | |
| LC-MS/MS | LC-ESI-QTOF | Positive | low | View Spectrum | (145.11301,0.02602603);(189.15645,0.02002002);(203.17491,0.01801802);(205.13684,0.01801802);(205.14589,0.03303303);(205.15927,0.20720721);(205.1693,0.06106106);(207.16699,0.06906907);(208.1763,0.06106106);(236.16782,0.02602603);(248.17198,0.02202202);(249.18401,0.02802803);(250.18768,0.02002002);(360.86276,0.02902903);(409.31787,0.04704705);(409.33704,0.27227227);(409.35028,0.14114114);(410.05591,0.01901902);(410.3544,0.07007007);(417.29672,0.02002002);(425.32492,0.02702703);(427.35382,0.15015015);(435.4538,0.02702703);(437.30618,0.02202202);(437.33447,0.18018018);(437.35226,0.15315315);(438.32986,0.02502503);(438.3443,0.06606607);(441.33865,0.03003003);(455.33121,0.13013013);(455.35031,0.33133133);(456.35428,0.12812813);(456.37726,0.01801802);(456.43439,0.01801802);(456.92828,0.01801802);(457.33975,0.02202202);(459.33713,0.02002002);(459.3812,0.01801802);(463.4205,0.02502503);(471.69037,0.02502503);(473.27591,0.02602603);(473.30917,0.04604605);(473.36423,1.0) | |
| LC-MS/MS | LC-ESI-QTOF | Positive | low | View Spectrum | (69.07049,0.1031031);(83.06859,0.11411411);(85.07066,0.19419419);(85.10584,0.12012012);(89.10535,0.14314314);(91.05138,0.11411411);(93.05388,0.13113113);(95.08516,0.28028028);(95.09197,0.0970971);(96.08823,0.14314314);(97.09599,0.28028028);(105.0678,0.14314314);(105.07478,0.21721722);(106.06734,0.16016016);(107.08881,1.0);(108.09163,0.11411411);(109.10438,0.0970971);(110.10271,0.12612613);(119.08418,0.21721722);(119.09129,0.23423423);(121.09868,0.15415415);(123.0808,0.11411411);(124.12015,0.13113113);(131.08229,0.0970971);(133.09999,0.36636637);(133.10712,0.17117117);(135.1154,0.65065065);(136.08344,0.1031031);(144.09705,0.15415415);(145.10014,0.23423423);(147.12321,0.1031031);(149.05286,0.12612613);(149.0975,0.14314314);(155.08315,0.0970971);(159.11264,0.16616617);(161.13043,0.14314314);(163.11198,0.42342342);(174.13828,0.11411411);(175.14867,0.27427427);(177.04498,0.0970971);(177.15767,0.24624625);(177.16479,0.24624625);(187.1451,0.11411411);(187.15901,0.10910911);(188.14659,0.24624625);(189.15939,0.43443443);(189.16843,0.11411411);(191.17982,0.26326326);(203.17522,0.24024024);(204.1739,0.13113113);(204.18423,0.1031031);(205.1555,0.11411411);(241.19748,0.1031031);(281.10934,0.13113113) | |
| LC-MS/MS | LC-ESI-QTOF | Positive | low | View Spectrum | (96.7724,0.01301301);(187.14236,0.01601602);(189.1618,0.01301301);(203.18169,0.02002002);(205.12924,0.01901902);(205.1584,0.25225225);(206.1608,0.01701702);(207.16914,0.04004004);(207.17783,0.05205205);(207.187,0.01701702);(210.22615,0.02002002);(249.19679,0.03903904);(282.36322,0.01401401);(286.36215,0.01701702);(382.29944,0.02502503);(391.30798,0.02602603);(391.33704,0.01601602);(409.32007,0.04804805);(409.34409,0.24724725);(410.33688,0.01301301);(410.35461,0.05305305);(411.35995,0.02802803);(427.33414,0.02502503);(427.35114,0.03103103);(428.36044,0.02902903);(429.96362,0.01401401);(435.31778,0.01401401);(437.32245,0.02802803);(437.33255,0.06406406);(437.35339,0.08308308);(437.42621,0.01301301);(438.32812,0.04304304);(438.35693,0.09209209);(439.33295,0.01701702);(455.35303,0.45245245);(456.3497,0.03003003);(456.37268,0.01301301);(457.32193,0.01701702);(457.34976,0.02402402);(458.38873,0.01401401);(471.33414,0.01801802);(473.3627,1.0) | |
| LC-MS/MS | LC-ESI-UNKNOWN | Negative | medium | View Spectrum | (471.353,1.0);(472.355,0.252);(473.359,0.018) | |
| LC-MS/MS | LC-ESI-UNKNOWN | Negative | low | View Spectrum | (471.352,1.0);(472.355,0.265);(473.357,0.019) | |
| LC-MS/MS | LC-ESI-UNKNOWN | Negative | high | View Spectrum | (471.352,1.0);(472.355,0.272);(473.356,0.02) | |
| LC-MS/MS | LC-ESI-UNKNOWN | Negative | high | View Spectrum | (393.316,0.011);(423.33,0.015);(471.351,1.0);(472.354,0.288);(473.357,0.019) | |
| LC-MS/MS | LC-ESI-UNKNOWN | Negative | medium | View Spectrum | (471.352,1.0);(472.356,0.271);(473.357,0.02) | |
| LC-MS/MS | LC-ESI-QTOF | Positive | low | View Spectrum | (109.087,0.074);(121.097,0.146);(121.103,0.067);(123.117,0.092);(135.118,0.161);(145.1,0.104);(147.112,0.109);(149.128,0.112);(149.173,0.042);(159.111,0.06);(159.116,0.045);(163.11,0.062);(163.121,0.077);(163.15,0.092);(164.117,0.052);(173.128,0.06);(175.132,0.042);(175.148,0.047);(175.158,0.045);(177.168,0.055);(179.15,0.05);(187.144,0.104);(188.161,0.045);(189.145,0.06);(189.164,0.792);(190.167,0.06);(203.158,0.05);(203.175,0.092);(203.189,0.067);(204.19,0.057);(205.161,1.0);(205.196,0.194);(205.247,0.055);(206.163,0.102);(206.193,0.045);(207.171,0.191);(210.44,0.067);(214.167,0.042);(215.177,0.089);(221.192,0.05);(223.158,0.045);(235.164,0.119);(241.204,0.065);(245.198,0.047);(249.182,0.052);(249.196,0.097);(285.261,0.042);(295.245,0.136);(313.234,0.05);(313.255,0.045);(391.326,0.045);(408.759,0.042);(409.353,0.811);(410.343,0.154);(410.376,0.117);(427.357,0.161);(427.377,0.042);(428.357,0.171);(437.304,0.052);(437.329,0.114);(437.348,0.159);(437.376,0.05);(438.353,0.226);(439.346,0.055);(439.364,0.047);(455.333,0.052);(455.352,0.278);(455.363,0.129);(456.349,0.266);(457.353,0.042);(472.353,0.052);(473.347,0.136);(473.367,0.496);(473.39,0.092) | |
| LC-MS/MS | LC-ESI-QTOF | Positive | low | View Spectrum | (145.113,0.026);(189.156,0.02);(203.175,0.018);(205.137,0.018);(205.146,0.033);(205.159,0.207);(205.169,0.061);(207.167,0.069);(208.176,0.061);(236.168,0.026);(248.172,0.022);(249.184,0.028);(250.188,0.02);(360.863,0.029);(409.318,0.047);(409.337,0.272);(409.35,0.141);(410.056,0.019);(410.354,0.07);(417.297,0.02);(425.325,0.027);(427.354,0.15);(435.454,0.027);(437.306,0.022);(437.334,0.18);(437.352,0.153);(438.33,0.025);(438.344,0.066);(441.339,0.03);(455.331,0.13);(455.35,0.331);(456.354,0.128);(456.377,0.018);(456.434,0.018);(456.928,0.018);(457.34,0.022);(459.337,0.02);(459.381,0.018);(463.42,0.025);(471.69,0.025);(473.276,0.026);(473.309,0.046);(473.364,1.0) | |
| LC-MS/MS | LC-ESI-QTOF | Positive | medium | View Spectrum | (81.068,0.031);(95.068,0.039);(95.078,0.037);(95.084,0.089);(96.086,0.031);(105.07,0.042);(107.086,0.039);(119.086,0.026);(121.091,0.026);(121.104,0.034);(123.114,0.037);(133.074,0.028);(135.122,0.059);(137.13,0.028);(145.084,0.031);(147.115,0.055);(155.981,0.026);(161.137,0.037);(162.141,0.03);(163.111,0.076);(163.143,0.069);(163.155,0.037);(164.117,0.026);(175.147,0.148);(177.085,0.026);(177.153,0.026);(177.166,0.098);(178.963,0.026);(182.131,0.036);(187.133,0.04);(187.147,0.106);(189.145,0.031);(189.166,0.277);(190.17,0.159);(191.178,0.073);(193.157,0.045);(199.143,0.031);(200.141,0.026);(201.156,0.026);(202.164,0.026);(203.177,0.168);(203.185,0.148);(204.185,0.079);(205.159,1.0);(206.159,0.069);(206.17,0.028);(207.163,0.028);(207.182,0.033);(210.241,0.064);(215.178,0.115);(218.2,0.04);(222.192,0.033);(223.166,0.042);(229.194,0.092);(235.178,0.026);(249.989,0.033);(285.271,0.031);(295.236,0.044);(295.249,0.084);(296.233,0.07);(296.248,0.03);(313.257,0.055);(314.257,0.069);(321.253,0.033);(326.878,0.028);(336.262,0.028);(353.278,0.047);(391.322,0.028);(392.34,0.065);(395.3,0.031);(409.346,0.056);(409.361,0.036);(438.341,0.026) | |
| LC-MS/MS | LC-ESI-QTOF | Positive | high | View Spectrum | (69.07,0.103);(83.069,0.114);(85.071,0.194);(85.106,0.12);(89.105,0.143);(91.051,0.114);(93.054,0.131);(95.085,0.28);(95.092,0.097);(96.088,0.143);(97.096,0.28);(105.068,0.143);(105.075,0.217);(106.067,0.16);(107.089,1.0);(108.092,0.114);(109.104,0.097);(110.103,0.126);(119.084,0.217);(119.091,0.234);(121.099,0.154);(123.081,0.114);(124.12,0.131);(131.082,0.097);(133.1,0.366);(133.107,0.171);(135.115,0.651);(136.083,0.103);(144.097,0.154);(145.1,0.234);(147.123,0.103);(149.053,0.126);(149.098,0.143);(155.083,0.097);(159.113,0.166);(161.13,0.143);(163.112,0.423);(174.138,0.114);(175.149,0.274);(177.045,0.097);(177.158,0.246);(177.165,0.246);(187.145,0.114);(187.159,0.109);(188.147,0.246);(189.159,0.434);(189.168,0.114);(191.18,0.263);(203.175,0.24);(204.174,0.131);(204.184,0.103);(205.156,0.114);(241.197,0.103);(281.109,0.131) | |
| LC-MS/MS | LC-ESI-QTOF | Positive | low | View Spectrum | (81.055,0.038);(81.068,0.033);(85.143,0.035);(107.09,0.038);(119.082,0.054);(121.096,0.038);(121.106,0.056);(123.082,0.038);(136.111,0.042);(147.119,0.1);(149.093,0.037);(149.128,0.038);(153.097,0.058);(159.118,0.063);(161.05,0.033);(161.132,0.038);(163.114,0.071);(163.88,0.038);(164.11,0.042);(164.117,0.038);(167.106,0.035);(173.126,0.048);(175.111,0.035);(175.151,0.165);(177.138,0.048);(177.161,0.137);(177.169,0.092);(179.104,0.102);(179.138,0.071);(186.134,0.052);(187.144,0.035);(188.16,0.077);(189.158,0.156);(189.17,0.071);(191.182,0.038);(195.574,0.046);(202.172,0.052);(203.152,0.038);(203.182,0.125);(205.155,1.0);(205.163,0.417);(205.195,0.113);(206.163,0.042);(206.172,0.096);(207.169,0.042);(207.178,0.113);(211.163,0.04);(215.18,0.077);(219.209,0.046);(223.165,0.042);(229.159,0.038);(229.19,0.088);(231.177,0.04);(241.181,0.058);(243.216,0.037);(248.175,0.048);(249.177,0.11);(257.967,0.075);(266.189,0.037);(284.502,0.033);(321.262,0.033);(340.274,0.033);(357.991,0.033);(382.333,0.04);(382.354,0.033);(391.336,0.071);(409.354,0.508);(410.341,0.177);(410.358,0.071);(412.371,0.038);(427.348,0.052);(428.368,0.038);(431.032,0.033);(437.326,0.035);(437.346,0.206);(437.358,0.092);(438.337,0.035);(438.358,0.087);(447.093,0.033);(455.339,0.181);(455.364,0.142);(456.361,0.04);(473.345,0.079);(473.365,0.467) | |
| LC-MS/MS | LC-ESI-QTOF | Positive | low | View Spectrum | (187.157,0.031);(189.167,0.016);(190.165,0.016);(204.18,0.021);(205.158,0.236);(205.176,0.036);(206.164,0.033);(207.177,0.066);(219.173,0.016);(236.18,0.018);(249.192,0.035);(295.249,0.021);(303.103,0.049);(313.246,0.021);(333.491,0.021);(391.34,0.033);(392.345,0.017);(409.255,0.016);(409.344,0.358);(409.358,0.116);(410.332,0.041);(410.347,0.034);(410.367,0.036);(410.394,0.018);(411.351,0.04);(416.327,0.019);(427.33,0.019);(427.356,0.059);(427.38,0.016);(427.403,0.026);(428.362,0.016);(429.362,0.02);(432.141,0.017);(437.335,0.27);(437.351,0.18);(437.378,0.041);(438.335,0.035);(455.349,0.535);(456.342,0.021);(456.366,0.105);(457.321,0.019);(457.373,0.019);(458.356,0.017);(466.447,0.021);(472.343,0.016);(472.37,0.016);(473.309,0.018);(473.336,0.183);(473.363,1.0) | |
| LC-MS/MS | LC-ESI-QTOF | Positive | medium | View Spectrum | (84.053,0.056);(93.068,0.039);(107.076,0.033);(107.085,0.122);(108.086,0.031);(119.084,0.031);(121.1,0.063);(134.106,0.034);(137.099,0.03);(137.13,0.064);(145.098,0.049);(145.113,0.052);(147.116,0.027);(148.115,0.036);(149.099,0.033);(151.111,0.027);(160.122,0.034);(161.125,0.028);(163.106,0.045);(163.115,0.094);(163.145,0.125);(163.152,0.034);(164.116,0.053);(164.15,0.036);(167.108,0.056);(172.124,0.039);(173.137,0.028);(175.135,0.031);(175.145,0.03);(175.156,0.034);(176.154,0.031);(177.149,0.058);(177.171,0.03);(178.161,0.094);(187.147,0.088);(189.123,0.039);(189.139,0.027);(189.155,0.165);(189.164,0.382);(190.169,0.031);(192.182,0.027);(193.389,0.028);(195.112,0.036);(201.164,0.036);(202.165,0.083);(203.175,0.382);(204.187,0.094);(205.159,1.0);(205.199,0.119);(206.161,0.127);(207.168,0.055);(207.176,0.078);(207.368,0.033);(208.193,0.027);(215.18,0.071);(217.162,0.049);(217.174,0.028);(219.176,0.027);(219.207,0.028);(221.185,0.028);(227.179,0.071);(267.204,0.031);(281.227,0.036);(295.248,0.028);(296.243,0.038);(313.257,0.058);(314.259,0.033);(331.263,0.038);(366.327,0.027);(401.315,0.028);(409.329,0.071);(409.353,0.097);(437.327,0.031);(437.355,0.064) | |
| LC-MS/MS | LC-ESI-QTOF | Positive | high | View Spectrum | (67.051,0.078);(69.07,0.105);(71.086,0.066);(79.053,0.117);(81.07,0.125);(81.072,0.066);(93.072,0.066);(95.083,0.246);(105.071,0.09);(107.038,0.082);(107.077,0.066);(107.086,0.25);(109.099,0.086);(117.068,0.066);(119.083,0.441);(119.09,0.367);(121.068,0.082);(121.1,1.0);(123.127,0.074);(131.086,0.07);(133.093,0.148);(133.102,0.332);(134.103,0.078);(144.089,0.098);(145.098,0.27);(147.111,0.25);(147.12,0.387);(148.117,0.102);(159.112,0.07);(159.123,0.082);(161.13,0.125);(163.11,0.215);(164.117,0.078);(173.13,0.078);(174.145,0.082);(175.134,0.066);(176.148,0.078);(177.164,0.098);(177.177,0.105);(178.165,0.098);(185.149,0.066);(189.154,0.062);(189.162,0.242);(203.185,0.082);(205.166,0.156) | |
| LC-MS/MS | LC-ESI-QTOF | Positive | low | View Spectrum | (95.079,0.051);(109.104,0.059);(119.074,0.037);(119.085,0.053);(121.101,0.084);(123.11,0.037);(133.1,0.037);(145.096,0.041);(145.107,0.041);(147.12,0.041);(155.369,0.041);(157.098,0.041);(159.121,0.035);(159.145,0.051);(161.135,0.041);(163.112,0.145);(163.142,0.037);(173.141,0.039);(177.161,0.11);(178.161,0.037);(179.14,0.055);(186.123,0.037);(187.15,0.145);(189.164,0.29);(190.169,0.086);(191.18,0.09);(201.162,0.041);(201.175,0.076);(203.166,0.047);(203.18,0.184);(204.173,0.073);(205.138,0.112);(205.16,1.0);(205.19,0.049);(206.16,0.112);(207.174,0.176);(213.136,0.041);(213.164,0.104);(215.183,0.055);(221.189,0.035);(223.173,0.069);(249.182,0.12);(255.216,0.035);(263.204,0.037);(285.251,0.035);(295.244,0.041);(306.409,0.071);(313.226,0.037);(320.781,0.041);(391.325,0.043);(391.349,0.035);(409.252,0.047);(409.34,0.1);(409.355,0.257);(410.343,0.041);(410.356,0.114);(410.366,0.047);(411.336,0.039);(411.352,0.084);(427.355,0.094);(437.341,0.308);(438.325,0.037);(438.342,0.155);(455.334,0.039);(455.358,0.353);(456.329,0.094);(456.343,0.106);(456.366,0.037);(457.378,0.037);(459.368,0.035);(468.39,0.035);(472.34,0.037);(473.314,0.043);(473.332,0.039);(473.358,0.306) | |
| LC-MS/MS | LC-ESI-QTOF | Positive | low | View Spectrum | (96.772,0.013);(187.142,0.016);(189.162,0.013);(203.182,0.02);(205.129,0.019);(205.158,0.252);(206.161,0.017);(207.169,0.04);(207.178,0.052);(207.187,0.017);(210.226,0.02);(249.197,0.039);(282.363,0.014);(286.362,0.017);(382.299,0.025);(391.308,0.026);(391.337,0.016);(409.32,0.048);(409.344,0.247);(410.337,0.013);(410.355,0.053);(411.36,0.028);(427.334,0.025);(427.351,0.031);(428.36,0.029);(429.964,0.014);(435.318,0.014);(437.322,0.028);(437.333,0.064);(437.353,0.083);(437.426,0.013);(438.328,0.043);(438.357,0.092);(439.333,0.017);(455.353,0.452);(456.35,0.03);(456.373,0.013);(457.322,0.017);(457.35,0.024);(458.389,0.014);(471.334,0.018);(473.363,1.0) | |
| LC-MS/MS | LC-ESI-QTOF | Positive | medium | View Spectrum | (95.086,0.123);(105.07,0.069);(107.083,0.037);(109.097,0.054);(111.113,0.032);(121.097,0.041);(121.11,0.039);(122.114,0.05);(123.119,0.041);(133.098,0.136);(135.116,0.037);(135.122,0.047);(145.098,0.056);(147.116,0.093);(148.123,0.034);(149.106,0.034);(159.122,0.043);(161.131,0.138);(161.139,0.071);(162.128,0.054);(163.098,0.037);(163.104,0.034);(163.148,0.248);(165.114,0.047);(165.141,0.069);(167.111,0.049);(173.131,0.063);(175.149,0.114);(176.15,0.039);(177.157,0.129);(177.165,0.153);(179.133,0.039);(185.087,0.035);(187.144,0.032);(187.158,0.043);(188.159,0.043);(189.129,0.039);(189.158,0.267);(189.166,0.181);(190.172,0.069);(191.169,0.075);(191.177,0.034);(193.122,0.047);(193.186,0.039);(201.159,0.047);(203.18,0.328);(205.159,1.0);(205.182,0.056);(206.156,0.118);(206.168,0.037);(207.169,0.045);(207.181,0.045);(215.137,0.034);(215.172,0.037);(215.195,0.034);(217.192,0.039);(218.202,0.039);(219.169,0.037);(220.178,0.035);(225.164,0.039);(231.199,0.039);(245.201,0.039);(249.185,0.034);(259.234,0.032);(281.223,0.039);(295.242,0.099);(295.261,0.032);(313.248,0.032);(313.264,0.047);(314.252,0.063);(314.267,0.032);(322.258,0.041);(340.252,0.05);(391.335,0.065);(391.354,0.037);(413.39,0.032);(431.722,0.045);(437.35,0.039) | |
| LC-MS/MS | LC-ESI-QTOF | Positive | high | View Spectrum | (81.066,0.202);(91.05,0.235);(91.056,0.104);(92.058,0.104);(93.061,0.098);(95.082,0.35);(95.088,0.317);(105.069,0.224);(105.075,0.093);(107.087,0.634);(108.091,0.246);(109.103,0.213);(117.069,0.137);(119.078,0.104);(119.086,0.814);(121.104,0.459);(121.111,0.137);(125.09,0.126);(129.066,0.148);(131.086,0.568);(132.089,0.098);(133.102,1.0);(135.111,0.257);(135.118,0.257);(143.088,0.142);(144.096,0.109);(147.118,0.65);(148.117,0.24);(149.095,0.093);(149.145,0.098);(150.142,0.093);(152.114,0.137);(153.069,0.093);(158.104,0.131);(159.115,0.197);(161.112,0.142);(161.133,0.344);(164.113,0.169);(165.122,0.153);(171.122,0.093);(173.836,0.109);(177.158,0.355);(177.171,0.262);(187.15,0.137);(189.157,0.23);(189.169,0.164);(201.158,0.153);(201.17,0.131);(203.159,0.115);(203.188,0.23);(213.157,0.109);(230.201,0.093) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Apple | Fruit, Pomes | 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