PhytoHub: Showing entry for Piceatannol

Piceatannol

Identification

PhytoHub ID

PHUB000320

Name

Piceatannol

Systematic Name

Not Available

Synonyms

3-hydroxyresveratol
3,4,3',5'-Tetrahydroxystilbene
Astringinin

CAS Number

10083-24-6

Average Mass

244.246

Monoisotopic Mass

244.073558866

Chemical Formula

C₁₄H₁₂O₄

IUPAC Name

5-[(1E)-2-(3,4-dihydroxyphenyl)ethenyl]benzene-1,3-diol

InChI Key

CDRPUGZCRXZLFL-OWOJBTEDSA-N

InChI Identifier

InChI=1S/C14H12O4/c15-11-5-10(6-12(16)8-11)2-1-9-3-4-13(17)14(18)7-9/h1-8,15-18H/b2-1+

SMILES

 	OC1=CC(\C=C\C2=CC=C(O)C(O)=C2)=CC(O)=C1

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 9.70e-02 g/l
LogS (ALOGPS): -3.40
LogP (ALOGPS): 2.12
Hydrogen Acceptors: 4
Hydrogen Donors: 4
Rotatable Bond Count: 2
Polar Surface Area: 80.92
Refractivity: 69.4364
Polarizability: 25.444283237993353
Formal Charge: 0
Physiological Charge: 0
pKa (strongest basic): -6.17802613894337
pKa (strongest acidic): 8.405793112852761
Number of Rings: 2
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: Yes
Veber's Rule: No
MDDR-like Rule: No

Taxonomy as Food Phytochemical

Family: Polyphenols
Class: Stilbenes
Sub-class: Not Available

Taxonomy as Metabolite

Metabolite Family: (Poly)phenol metabolites
Metabolite Class: Stilbene metabolites
Metabolite Sub-class: Not Available

Taxonomy of its Food Phytochemical Precursor(s)

Food Phytochemical	Family	Class	Sub-class
Resveratrol (trans-)	Polyphenols	Stilbenes	Not Available	Show Food Phytochemical

Classyfire Taxonomy

Kingdom Name: Organic compounds
Class: Stilbenes
Super-class: Phenylpropanoids and polyketides
Sub-class: Not Available
Direct Parent Name: Stilbenes
Alternative Parent Names: ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Catechols", "Hydrocarbon derivatives", "Organooxygen compounds", "Resorcinols", "Styrenes"]
External Descriptor Annotations: ["Diphenyl ethers, biphenyls, dibenzyls and stilbenes", "Stilbenes", "stilbenol"]
Substituent Names: ["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Aromatic homomonocyclic compound", "Benzenoid", "Catechol", "Hydrocarbon derivative", "Monocyclic benzene moiety", "Organic oxygen compound", "Organooxygen compound", "Phenol", "Resorcinol", "Stilbene", "Styrene"]

Spectra from Phytohub

Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

GC-MS	GC-MS	Not Available	Not Available	View Spectrum	(70.0,0.019);(71.0,0.028);(72.0,0.062);(76.0,0.05);(77.0,0.056);(83.0,0.027);(84.0,0.01);(85.0,0.028);(86.0,0.008);(87.0,0.023);(89.0,0.017);(91.0,0.035);(92.0,0.006);(93.0,0.009);(94.0,0.002);(95.0,0.007);(99.0,0.025);(101.0,0.01);(102.0,0.009);(103.0,0.052);(104.0,0.01);(105.0,0.047);(111.0,0.008);(112.0,0.001);(113.0,0.009);(115.0,0.07);(116.0,0.009);(117.0,0.041);(118.0,0.007);(119.0,0.056);(120.0,0.008);(121.0,0.011);(122.0,0.002);(123.0,0.005);(127.0,0.011);(128.0,0.016);(129.0,0.034);(130.0,0.004);(131.0,0.12);(132.0,0.018);(133.0,0.291);(134.0,0.039);(135.0,0.049);(137.0,0.007);(139.0,0.012);(140.0,0.003);(141.0,0.015);(142.0,0.002);(143.0,0.016);(145.0,0.014);(146.0,0.003);(150.0,0.017);(151.0,0.026);(152.0,0.025);(153.0,0.015);(154.0,0.005);(155.0,0.011);(157.0,0.008);(158.0,0.001);(159.0,0.006);(160.0,0.003);(161.0,0.012);(162.0,0.007);(163.0,0.032);(164.0,0.015);(165.0,0.05);(166.0,0.013);(167.0,0.01);(169.0,0.006);(171.0,0.006);(172.0,0.002);(173.0,0.007);(175.0,0.012);(176.0,0.018);(177.0,0.034);(178.0,0.05);(179.0,0.107);(180.0,0.019);(181.0,0.015);(183.0,0.007);(184.0,0.003);(185.0,0.009);(186.0,0.01);(187.0,0.011);(188.0,0.006);(189.0,0.057);(190.0,0.025);(191.0,0.088);(192.0,0.024);(193.0,0.085);(194.0,0.017);(195.0,0.025);(196.0,0.004);(197.0,0.007);(198.0,0.002);(199.0,0.005);(200.0,0.004);(201.0,0.013);(202.0,0.025);(203.0,0.047);(204.0,0.016);(205.0,0.037);(206.0,0.009);(207.0,0.095);(208.0,0.022);(209.0,0.028);(210.0,0.009);(211.0,0.005);(215.0,0.01);(216.0,0.008);(217.0,0.014);(218.0,0.004);(219.0,0.024);(220.0,0.008);(221.0,0.021);(222.0,0.013);(223.0,0.038);(224.0,0.012);(225.0,0.011);(226.0,0.002);(229.0,0.008);(230.0,0.002);(231.0,0.006);(232.0,0.002);(233.0,0.017);(234.0,0.008);(235.0,0.024);(236.0,0.016);(237.0,0.032);(238.0,0.011);(239.0,0.014);(240.0,0.005);(241.0,0.006);(242.0,0.003);(243.0,0.006);(244.0,0.002);(245.0,0.005);(246.0,0.003);(247.0,0.021);(248.0,0.008);(249.0,0.02);(250.0,0.009);(251.0,0.024);(252.0,0.01);(253.0,0.049);(254.0,0.017);(255.0,0.008);(258.0,0.001);(259.0,0.005);(261.0,0.011);(262.0,0.004);(263.0,0.021);(264.0,0.012);(265.0,0.024);(266.0,0.02);(267.0,0.031);(268.0,0.009);(269.0,0.011);(270.0,0.004);(271.0,0.004);(273.0,0.004);(274.0,0.002);(275.0,0.003);(276.0,0.002);(277.0,0.019);(278.0,0.01);(279.0,0.036);(280.0,0.015);(281.0,0.028);(282.0,0.012);(283.0,0.013);(284.0,0.006);(285.0,0.005);(287.0,0.002);(288.0,0.002);(289.0,0.002);(290.0,0.002);(291.0,0.008);(292.0,0.004);(293.0,0.014);(294.0,0.008);(295.0,0.017);(296.0,0.008);(297.0,0.015);(298.0,0.006);(299.0,0.005);(300.0,0.002);(303.0,0.004);(304.0,0.001);(305.0,0.004);(306.0,0.002);(307.0,0.011);(308.0,0.006);(309.0,0.016);(310.0,0.009);(311.0,0.03);(312.0,0.011);(313.0,0.011);(314.0,0.004);(315.0,0.005);(316.0,0.003);(317.0,0.003);(319.0,0.002);(320.0,0.002);(321.0,0.012);(322.0,0.005);(323.0,0.025);(324.0,0.011);(325.0,0.016);(326.0,0.007);(327.0,0.011);(328.0,0.005);(331.0,0.003);(333.0,0.002);(335.0,0.004);(336.0,0.003);(337.0,0.013);(338.0,0.011);(339.0,0.037);(340.0,0.018);(341.0,0.027);(342.0,0.017);(343.0,0.008);(344.0,0.003);(346.0,0.002);(347.0,0.003);(349.0,0.002);(351.0,0.008);(352.0,0.004);(353.0,0.013);(354.0,0.024);(355.0,0.034);(356.0,0.012);(357.0,0.007);(358.0,0.003);(359.0,0.003);(360.0,0.0);(361.0,0.002);(362.0,0.001);(363.0,0.003);(365.0,0.005);(366.0,0.004);(367.0,0.012);(368.0,0.006);(369.0,0.012);(370.0,0.007);(371.0,0.006);(372.0,0.002);(373.0,0.001);(376.0,0.002);(377.0,0.003);(379.0,0.005);(380.0,0.003);(381.0,0.006);(382.0,0.004);(383.0,0.003);(384.0,0.004);(385.0,0.007);(386.0,0.004);(390.0,0.0);(395.0,0.011);(396.0,0.009);(397.0,0.009);(398.0,0.005);(399.0,0.007);(400.0,0.003);(401.0,0.012);(402.0,0.007);(403.0,0.002);(404.0,0.001);(405.0,0.001);(407.0,0.0);(408.0,0.002);(409.0,0.002);(411.0,0.016);(412.0,0.012);(413.0,0.012);(414.0,0.008);(415.0,0.004);(417.0,0.001);(418.0,0.0);(419.0,0.001);(423.0,0.002);(424.0,0.001);(425.0,0.003);(426.0,0.002);(427.0,0.014);(428.0,0.015);(429.0,0.065);(430.0,0.033);(431.0,0.023);(432.0,0.01);(433.0,0.004);(436.0,0.001);(439.0,0.002);(441.0,0.006);(442.0,0.019);(443.0,0.066);(444.0,0.059);(445.0,0.029);(446.0,0.012);(449.0,0.0);(457.0,0.003);(458.0,0.006);(459.0,0.023);(460.0,0.014);(462.0,0.002);(466.0,0.001);(469.0,0.001);(470.0,0.001);(473.0,0.001);(474.0,0.002);(475.0,0.002);(476.0,0.001);(478.0,0.001);(479.0,0.001);(480.0,0.002);(481.0,0.001);(483.0,0.001);(484.0,0.001);(486.0,0.001);(489.0,0.002);(490.0,0.002);(491.0,0.001);(492.0,0.001);(493.0,0.001);(495.0,0.001);(496.0,0.001);(497.0,0.001);(498.0,0.001);(499.0,0.001);(500.0,0.002);(501.0,0.001);(502.0,0.003);(503.0,0.003);(504.0,0.001);(505.0,0.003);(507.0,0.001);(508.0,0.001);(511.0,0.001);(515.0,0.002);(516.0,0.006);(517.0,0.032);(518.0,0.02);(519.0,0.011);(520.0,0.004);(521.0,0.001);(524.0,0.0);(526.0,0.0);(527.0,0.001);(528.0,0.005);(529.0,0.011);(530.0,0.05);(531.0,0.253);(532.0,1.0);(533.0,0.636);(534.0,0.321);(535.0,0.117);(536.0,0.036);(537.0,0.012);(538.0,0.002);(539.0,0.001);(541.0,0.001);(542.0,0.0);(543.0,0.001);(544.0,0.001);(556.0,0.0);(559.0,0.001);(561.0,0.001);(562.0,0.001);(563.0,0.002);(580.0,0.001);(582.0,0.001);(584.0,0.0);(586.0,0.001);(600.0,0.001)
GC-MS	GC-MS	Not Available	Not Available	View Spectrum	(70.0,0.016);(71.0,0.019);(72.0,0.053);(76.0,0.048);(77.0,0.045);(78.0,0.005);(79.0,0.008);(81.0,0.005);(83.0,0.025);(84.0,0.008);(85.0,0.024);(86.0,0.008);(87.0,0.026);(89.0,0.022);(91.0,0.037);(92.0,0.005);(93.0,0.008);(94.0,0.003);(95.0,0.008);(96.0,0.004);(97.0,0.009);(99.0,0.028);(100.0,0.005);(101.0,0.012);(102.0,0.008);(103.0,0.058);(104.0,0.011);(105.0,0.057);(106.0,0.006);(107.0,0.008);(109.0,0.007);(110.0,0.003);(111.0,0.008);(112.0,0.004);(113.0,0.011);(114.0,0.004);(115.0,0.082);(116.0,0.012);(117.0,0.048);(118.0,0.009);(119.0,0.065);(120.0,0.009);(121.0,0.013);(122.0,0.003);(123.0,0.005);(125.0,0.004);(127.0,0.019);(128.0,0.02);(129.0,0.043);(130.0,0.007);(131.0,0.137);(132.0,0.022);(133.0,0.337);(134.0,0.046);(135.0,0.056);(136.0,0.008);(137.0,0.009);(139.0,0.012);(140.0,0.005);(141.0,0.018);(142.0,0.004);(143.0,0.019);(144.0,0.003);(145.0,0.017);(146.0,0.005);(150.0,0.021);(151.0,0.031);(152.0,0.029);(153.0,0.017);(154.0,0.006);(155.0,0.014);(156.0,0.003);(157.0,0.009);(159.0,0.007);(160.0,0.004);(161.0,0.014);(162.0,0.008);(163.0,0.036);(164.0,0.016);(165.0,0.057);(166.0,0.016);(167.0,0.016);(168.0,0.004);(169.0,0.008);(170.0,0.003);(171.0,0.008);(173.0,0.011);(174.0,0.004);(175.0,0.015);(176.0,0.02);(177.0,0.04);(178.0,0.06);(179.0,0.131);(180.0,0.023);(181.0,0.019);(182.0,0.005);(183.0,0.009);(184.0,0.004);(185.0,0.01);(186.0,0.011);(187.0,0.012);(188.0,0.007);(189.0,0.066);(190.0,0.028);(191.0,0.107);(192.0,0.027);(193.0,0.104);(194.0,0.021);(195.0,0.029);(196.0,0.006);(197.0,0.007);(198.0,0.003);(199.0,0.006);(200.0,0.004);(201.0,0.013);(202.0,0.028);(203.0,0.06);(204.0,0.019);(205.0,0.046);(206.0,0.012);(207.0,0.12);(208.0,0.027);(209.0,0.034);(210.0,0.01);(211.0,0.007);(212.0,0.003);(213.0,0.004);(214.0,0.002);(215.0,0.011);(216.0,0.011);(217.0,0.017);(218.0,0.006);(219.0,0.03);(220.0,0.01);(221.0,0.025);(222.0,0.015);(223.0,0.047);(224.0,0.014);(225.0,0.011);(226.0,0.003);(227.0,0.004);(228.0,0.002);(229.0,0.01);(230.0,0.003);(231.0,0.006);(232.0,0.003);(233.0,0.02);(234.0,0.01);(235.0,0.03);(236.0,0.019);(237.0,0.038);(238.0,0.012);(239.0,0.017);(240.0,0.008);(241.0,0.008);(242.0,0.003);(243.0,0.008);(244.0,0.003);(245.0,0.006);(246.0,0.003);(247.0,0.026);(248.0,0.009);(249.0,0.024);(250.0,0.011);(251.0,0.029);(252.0,0.013);(253.0,0.061);(254.0,0.019);(255.0,0.01);(256.0,0.004);(257.0,0.005);(258.0,0.003);(259.0,0.007);(260.0,0.003);(261.0,0.015);(262.0,0.006);(263.0,0.025);(264.0,0.013);(265.0,0.03);(266.0,0.024);(267.0,0.043);(268.0,0.014);(269.0,0.013);(270.0,0.004);(271.0,0.005);(272.0,0.002);(273.0,0.005);(274.0,0.003);(275.0,0.005);(276.0,0.003);(277.0,0.022);(278.0,0.011);(279.0,0.045);(280.0,0.018);(281.0,0.034);(282.0,0.013);(283.0,0.016);(284.0,0.005);(285.0,0.006);(286.0,0.002);(287.0,0.003);(288.0,0.002);(289.0,0.003);(290.0,0.003);(291.0,0.01);(292.0,0.004);(293.0,0.016);(294.0,0.008);(295.0,0.02);(296.0,0.009);(297.0,0.019);(298.0,0.007);(299.0,0.006);(300.0,0.003);(301.0,0.003);(302.0,0.002);(303.0,0.003);(304.0,0.002);(305.0,0.004);(306.0,0.003);(307.0,0.012);(308.0,0.007);(309.0,0.017);(310.0,0.01);(311.0,0.034);(312.0,0.013);(313.0,0.012);(314.0,0.004);(315.0,0.005);(316.0,0.002);(317.0,0.004);(318.0,0.002);(319.0,0.004);(320.0,0.002);(321.0,0.013);(322.0,0.007);(323.0,0.029);(324.0,0.014);(325.0,0.019);(326.0,0.009);(327.0,0.015);(328.0,0.007);(329.0,0.005);(330.0,0.002);(331.0,0.003);(332.0,0.001);(333.0,0.003);(334.0,0.002);(335.0,0.004);(336.0,0.003);(337.0,0.017);(338.0,0.012);(339.0,0.045);(340.0,0.019);(341.0,0.033);(342.0,0.02);(343.0,0.01);(344.0,0.004);(345.0,0.002);(346.0,0.001);(347.0,0.003);(348.0,0.002);(349.0,0.003);(350.0,0.002);(351.0,0.009);(352.0,0.007);(353.0,0.017);(354.0,0.029);(355.0,0.043);(356.0,0.016);(357.0,0.008);(358.0,0.003);(359.0,0.002);(361.0,0.003);(362.0,0.002);(363.0,0.003);(364.0,0.003);(365.0,0.005);(366.0,0.004);(367.0,0.014);(368.0,0.008);(369.0,0.015);(370.0,0.009);(371.0,0.007);(372.0,0.003);(373.0,0.002);(374.0,0.001);(375.0,0.001);(377.0,0.002);(378.0,0.002);(379.0,0.005);(380.0,0.004);(381.0,0.007);(382.0,0.004);(383.0,0.006);(384.0,0.004);(385.0,0.009);(386.0,0.005);(387.0,0.003);(388.0,0.001);(391.0,0.001);(392.0,0.001);(393.0,0.002);(394.0,0.002);(395.0,0.013);(396.0,0.009);(397.0,0.01);(398.0,0.006);(399.0,0.007);(400.0,0.005);(401.0,0.013);(402.0,0.008);(403.0,0.004);(404.0,0.002);(407.0,0.001);(408.0,0.001);(409.0,0.003);(410.0,0.003);(411.0,0.018);(412.0,0.014);(413.0,0.015);(414.0,0.009);(415.0,0.006);(416.0,0.002);(418.0,0.001);(420.0,0.001);(421.0,0.001);(422.0,0.001);(423.0,0.001);(424.0,0.001);(425.0,0.003);(426.0,0.004);(427.0,0.016);(428.0,0.016);(429.0,0.078);(430.0,0.036);(431.0,0.027);(432.0,0.013);(433.0,0.005);(434.0,0.002);(435.0,0.001);(436.0,0.001);(437.0,0.001);(439.0,0.001);(440.0,0.002);(441.0,0.007);(442.0,0.019);(443.0,0.081);(444.0,0.074);(445.0,0.033);(446.0,0.014);(447.0,0.005);(448.0,0.002);(454.0,0.001);(455.0,0.001);(456.0,0.001);(457.0,0.005);(458.0,0.008);(459.0,0.031);(460.0,0.018);(461.0,0.008);(462.0,0.003);(463.0,0.001);(469.0,0.001);(470.0,0.001);(471.0,0.001);(472.0,0.001);(473.0,0.001);(474.0,0.001);(475.0,0.001);(476.0,0.001);(477.0,0.001);(478.0,0.001);(479.0,0.001);(480.0,0.001);(481.0,0.001);(482.0,0.001);(483.0,0.001);(484.0,0.002);(485.0,0.002);(486.0,0.002);(487.0,0.002);(488.0,0.002);(489.0,0.002);(490.0,0.002);(491.0,0.002);(492.0,0.002);(493.0,0.002);(494.0,0.002);(495.0,0.002);(496.0,0.002);(497.0,0.001);(498.0,0.001);(499.0,0.002);(500.0,0.002);(501.0,0.002);(502.0,0.002);(503.0,0.001);(504.0,0.002);(505.0,0.001);(506.0,0.001);(507.0,0.001);(508.0,0.001);(510.0,0.001);(515.0,0.002);(516.0,0.006);(517.0,0.032);(518.0,0.028);(519.0,0.014);(520.0,0.005);(521.0,0.001);(525.0,0.0);(526.0,0.001);(527.0,0.002);(528.0,0.004);(529.0,0.011);(530.0,0.043);(531.0,0.234);(532.0,1.0);(533.0,0.613);(534.0,0.314);(535.0,0.112);(536.0,0.034);(537.0,0.009);(538.0,0.002);(539.0,0.001);(541.0,0.0);(545.0,0.0);(558.0,0.0);(559.0,0.0);(560.0,0.0);(561.0,0.0);(562.0,0.0);(563.0,0.0);(564.0,0.0);(565.0,0.0);(582.0,0.0);(583.0,0.0);(584.0,0.0)
GC-MS	GC-MS	Not Available	Not Available	View Spectrum	(70.0,0.019);(71.0,0.028);(72.0,0.062);(76.0,0.05);(77.0,0.056);(83.0,0.027);(84.0,0.01);(85.0,0.028);(86.0,0.008);(87.0,0.023);(89.0,0.017);(91.0,0.035);(92.0,0.006);(93.0,0.009);(94.0,0.002);(95.0,0.007);(99.0,0.025);(101.0,0.01);(102.0,0.009);(103.0,0.052);(104.0,0.01);(105.0,0.047);(111.0,0.008);(112.0,0.001);(113.0,0.009);(115.0,0.07);(116.0,0.009);(117.0,0.041);(118.0,0.007);(119.0,0.056);(120.0,0.008);(121.0,0.011);(122.0,0.002);(123.0,0.005);(127.0,0.011);(128.0,0.016);(129.0,0.034);(130.0,0.004);(131.0,0.12);(132.0,0.018);(133.0,0.291);(134.0,0.039);(135.0,0.049);(137.0,0.007);(139.0,0.012);(140.0,0.003);(141.0,0.015);(142.0,0.002);(143.0,0.016);(145.0,0.014);(146.0,0.003);(150.0,0.017);(151.0,0.026);(152.0,0.025);(153.0,0.015);(154.0,0.005);(155.0,0.011);(157.0,0.008);(158.0,0.001);(159.0,0.006);(160.0,0.003);(161.0,0.012);(162.0,0.007);(163.0,0.032);(164.0,0.015);(165.0,0.05);(166.0,0.013);(167.0,0.01);(169.0,0.006);(171.0,0.006);(172.0,0.002);(173.0,0.007);(175.0,0.012);(176.0,0.018);(177.0,0.034);(178.0,0.05);(179.0,0.107);(180.0,0.019);(181.0,0.015);(183.0,0.007);(184.0,0.003);(185.0,0.009);(186.0,0.01);(187.0,0.011);(188.0,0.006);(189.0,0.057);(190.0,0.025);(191.0,0.088);(192.0,0.024);(193.0,0.085);(194.0,0.017);(195.0,0.025);(196.0,0.004);(197.0,0.007);(198.0,0.002);(199.0,0.005);(200.0,0.004);(201.0,0.013);(202.0,0.025);(203.0,0.047);(204.0,0.016);(205.0,0.037);(206.0,0.009);(207.0,0.095);(208.0,0.022);(209.0,0.028);(210.0,0.009);(211.0,0.005);(215.0,0.01);(216.0,0.008);(217.0,0.014);(218.0,0.004);(219.0,0.024);(220.0,0.008);(221.0,0.021);(222.0,0.013);(223.0,0.038);(224.0,0.012);(225.0,0.011);(226.0,0.002);(229.0,0.008);(230.0,0.002);(231.0,0.006);(232.0,0.002);(233.0,0.017);(234.0,0.008);(235.0,0.024);(236.0,0.016);(237.0,0.032);(238.0,0.011);(239.0,0.014);(240.0,0.005);(241.0,0.006);(242.0,0.003);(243.0,0.006);(244.0,0.002);(245.0,0.005);(246.0,0.003);(247.0,0.021);(248.0,0.008);(249.0,0.02);(250.0,0.009);(251.0,0.024);(252.0,0.01);(253.0,0.049);(254.0,0.017);(255.0,0.008);(258.0,0.001);(259.0,0.005);(261.0,0.011);(262.0,0.004);(263.0,0.021);(264.0,0.012);(265.0,0.024);(266.0,0.02);(267.0,0.031);(268.0,0.009);(269.0,0.011);(270.0,0.004);(271.0,0.004);(273.0,0.004);(274.0,0.002);(275.0,0.003);(276.0,0.002);(277.0,0.019);(278.0,0.01);(279.0,0.036);(280.0,0.015);(281.0,0.028);(282.0,0.012);(283.0,0.013);(284.0,0.006);(285.0,0.005);(287.0,0.002);(288.0,0.002);(289.0,0.002);(290.0,0.002);(291.0,0.008);(292.0,0.004);(293.0,0.014);(294.0,0.008);(295.0,0.017);(296.0,0.008);(297.0,0.015);(298.0,0.006);(299.0,0.005);(300.0,0.002);(303.0,0.004);(304.0,0.001);(305.0,0.004);(306.0,0.002);(307.0,0.011);(308.0,0.006);(309.0,0.016);(310.0,0.009);(311.0,0.03);(312.0,0.011);(313.0,0.011);(314.0,0.004);(315.0,0.005);(316.0,0.003);(317.0,0.003);(319.0,0.002);(320.0,0.002);(321.0,0.012);(322.0,0.005);(323.0,0.025);(324.0,0.011);(325.0,0.016);(326.0,0.007);(327.0,0.011);(328.0,0.005);(331.0,0.003);(333.0,0.002);(335.0,0.004);(336.0,0.003);(337.0,0.013);(338.0,0.011);(339.0,0.037);(340.0,0.018);(341.0,0.027);(342.0,0.017);(343.0,0.008);(344.0,0.003);(346.0,0.002);(347.0,0.003);(349.0,0.002);(351.0,0.008);(352.0,0.004);(353.0,0.013);(354.0,0.024);(355.0,0.034);(356.0,0.012);(357.0,0.007);(358.0,0.003);(359.0,0.003);(360.0,0.0);(361.0,0.002);(362.0,0.001);(363.0,0.003);(365.0,0.005);(366.0,0.004);(367.0,0.012);(368.0,0.006);(369.0,0.012);(370.0,0.007);(371.0,0.006);(372.0,0.002);(373.0,0.001);(376.0,0.002);(377.0,0.003);(379.0,0.005);(380.0,0.003);(381.0,0.006);(382.0,0.004);(383.0,0.003);(384.0,0.004);(385.0,0.007);(386.0,0.004);(390.0,0.0);(395.0,0.011);(396.0,0.009);(397.0,0.009);(398.0,0.005);(399.0,0.007);(400.0,0.003);(401.0,0.012);(402.0,0.007);(403.0,0.002);(404.0,0.001);(405.0,0.001);(407.0,0.0);(408.0,0.002);(409.0,0.002);(411.0,0.016);(412.0,0.012);(413.0,0.012);(414.0,0.008);(415.0,0.004);(417.0,0.001);(418.0,0.0);(419.0,0.001);(423.0,0.002);(424.0,0.001);(425.0,0.003);(426.0,0.002);(427.0,0.014);(428.0,0.015);(429.0,0.065);(430.0,0.033);(431.0,0.023);(432.0,0.01);(433.0,0.004);(436.0,0.001);(439.0,0.002);(441.0,0.006);(442.0,0.019);(443.0,0.066);(444.0,0.059);(445.0,0.029);(446.0,0.012);(449.0,0.0);(457.0,0.003);(458.0,0.006);(459.0,0.023);(460.0,0.014);(462.0,0.002);(466.0,0.001);(469.0,0.001);(470.0,0.001);(473.0,0.001);(474.0,0.002);(475.0,0.002);(476.0,0.001);(478.0,0.001);(479.0,0.001);(480.0,0.002);(481.0,0.001);(483.0,0.001);(484.0,0.001);(486.0,0.001);(489.0,0.002);(490.0,0.002);(491.0,0.001);(492.0,0.001);(493.0,0.001);(495.0,0.001);(496.0,0.001);(497.0,0.001);(498.0,0.001);(499.0,0.001);(500.0,0.002);(501.0,0.001);(502.0,0.003);(503.0,0.003);(504.0,0.001);(505.0,0.003);(507.0,0.001);(508.0,0.001);(511.0,0.001);(515.0,0.002);(516.0,0.006);(517.0,0.032);(518.0,0.02);(519.0,0.011);(520.0,0.004);(521.0,0.001);(524.0,0.0);(526.0,0.0);(527.0,0.001);(528.0,0.005);(529.0,0.011);(530.0,0.05);(531.0,0.253);(532.0,1.0);(533.0,0.636);(534.0,0.321);(535.0,0.117);(536.0,0.036);(537.0,0.012);(538.0,0.002);(539.0,0.001);(541.0,0.001);(542.0,0.0);(543.0,0.001);(544.0,0.001);(556.0,0.0);(559.0,0.001);(561.0,0.001);(562.0,0.001);(563.0,0.002);(580.0,0.001);(582.0,0.001);(584.0,0.0);(586.0,0.001);(600.0,0.001)
GC-MS	GC-MS	Not Available	Not Available	View Spectrum	(70.0,0.016);(71.0,0.019);(72.0,0.053);(76.0,0.048);(77.0,0.045);(78.0,0.005);(79.0,0.008);(81.0,0.005);(83.0,0.025);(84.0,0.008);(85.0,0.024);(86.0,0.008);(87.0,0.026);(89.0,0.022);(91.0,0.037);(92.0,0.005);(93.0,0.008);(94.0,0.003);(95.0,0.008);(96.0,0.004);(97.0,0.009);(99.0,0.028);(100.0,0.005);(101.0,0.012);(102.0,0.008);(103.0,0.058);(104.0,0.011);(105.0,0.057);(106.0,0.006);(107.0,0.008);(109.0,0.007);(110.0,0.003);(111.0,0.008);(112.0,0.004);(113.0,0.011);(114.0,0.004);(115.0,0.082);(116.0,0.012);(117.0,0.048);(118.0,0.009);(119.0,0.065);(120.0,0.009);(121.0,0.013);(122.0,0.003);(123.0,0.005);(125.0,0.004);(127.0,0.019);(128.0,0.02);(129.0,0.043);(130.0,0.007);(131.0,0.137);(132.0,0.022);(133.0,0.337);(134.0,0.046);(135.0,0.056);(136.0,0.008);(137.0,0.009);(139.0,0.012);(140.0,0.005);(141.0,0.018);(142.0,0.004);(143.0,0.019);(144.0,0.003);(145.0,0.017);(146.0,0.005);(150.0,0.021);(151.0,0.031);(152.0,0.029);(153.0,0.017);(154.0,0.006);(155.0,0.014);(156.0,0.003);(157.0,0.009);(159.0,0.007);(160.0,0.004);(161.0,0.014);(162.0,0.008);(163.0,0.036);(164.0,0.016);(165.0,0.057);(166.0,0.016);(167.0,0.016);(168.0,0.004);(169.0,0.008);(170.0,0.003);(171.0,0.008);(173.0,0.011);(174.0,0.004);(175.0,0.015);(176.0,0.02);(177.0,0.04);(178.0,0.06);(179.0,0.131);(180.0,0.023);(181.0,0.019);(182.0,0.005);(183.0,0.009);(184.0,0.004);(185.0,0.01);(186.0,0.011);(187.0,0.012);(188.0,0.007);(189.0,0.066);(190.0,0.028);(191.0,0.107);(192.0,0.027);(193.0,0.104);(194.0,0.021);(195.0,0.029);(196.0,0.006);(197.0,0.007);(198.0,0.003);(199.0,0.006);(200.0,0.004);(201.0,0.013);(202.0,0.028);(203.0,0.06);(204.0,0.019);(205.0,0.046);(206.0,0.012);(207.0,0.12);(208.0,0.027);(209.0,0.034);(210.0,0.01);(211.0,0.007);(212.0,0.003);(213.0,0.004);(214.0,0.002);(215.0,0.011);(216.0,0.011);(217.0,0.017);(218.0,0.006);(219.0,0.03);(220.0,0.01);(221.0,0.025);(222.0,0.015);(223.0,0.047);(224.0,0.014);(225.0,0.011);(226.0,0.003);(227.0,0.004);(228.0,0.002);(229.0,0.01);(230.0,0.003);(231.0,0.006);(232.0,0.003);(233.0,0.02);(234.0,0.01);(235.0,0.03);(236.0,0.019);(237.0,0.038);(238.0,0.012);(239.0,0.017);(240.0,0.008);(241.0,0.008);(242.0,0.003);(243.0,0.008);(244.0,0.003);(245.0,0.006);(246.0,0.003);(247.0,0.026);(248.0,0.009);(249.0,0.024);(250.0,0.011);(251.0,0.029);(252.0,0.013);(253.0,0.061);(254.0,0.019);(255.0,0.01);(256.0,0.004);(257.0,0.005);(258.0,0.003);(259.0,0.007);(260.0,0.003);(261.0,0.015);(262.0,0.006);(263.0,0.025);(264.0,0.013);(265.0,0.03);(266.0,0.024);(267.0,0.043);(268.0,0.014);(269.0,0.013);(270.0,0.004);(271.0,0.005);(272.0,0.002);(273.0,0.005);(274.0,0.003);(275.0,0.005);(276.0,0.003);(277.0,0.022);(278.0,0.011);(279.0,0.045);(280.0,0.018);(281.0,0.034);(282.0,0.013);(283.0,0.016);(284.0,0.005);(285.0,0.006);(286.0,0.002);(287.0,0.003);(288.0,0.002);(289.0,0.003);(290.0,0.003);(291.0,0.01);(292.0,0.004);(293.0,0.016);(294.0,0.008);(295.0,0.02);(296.0,0.009);(297.0,0.019);(298.0,0.007);(299.0,0.006);(300.0,0.003);(301.0,0.003);(302.0,0.002);(303.0,0.003);(304.0,0.002);(305.0,0.004);(306.0,0.003);(307.0,0.012);(308.0,0.007);(309.0,0.017);(310.0,0.01);(311.0,0.034);(312.0,0.013);(313.0,0.012);(314.0,0.004);(315.0,0.005);(316.0,0.002);(317.0,0.004);(318.0,0.002);(319.0,0.004);(320.0,0.002);(321.0,0.013);(322.0,0.007);(323.0,0.029);(324.0,0.014);(325.0,0.019);(326.0,0.009);(327.0,0.015);(328.0,0.007);(329.0,0.005);(330.0,0.002);(331.0,0.003);(332.0,0.001);(333.0,0.003);(334.0,0.002);(335.0,0.004);(336.0,0.003);(337.0,0.017);(338.0,0.012);(339.0,0.045);(340.0,0.019);(341.0,0.033);(342.0,0.02);(343.0,0.01);(344.0,0.004);(345.0,0.002);(346.0,0.001);(347.0,0.003);(348.0,0.002);(349.0,0.003);(350.0,0.002);(351.0,0.009);(352.0,0.007);(353.0,0.017);(354.0,0.029);(355.0,0.043);(356.0,0.016);(357.0,0.008);(358.0,0.003);(359.0,0.002);(361.0,0.003);(362.0,0.002);(363.0,0.003);(364.0,0.003);(365.0,0.005);(366.0,0.004);(367.0,0.014);(368.0,0.008);(369.0,0.015);(370.0,0.009);(371.0,0.007);(372.0,0.003);(373.0,0.002);(374.0,0.001);(375.0,0.001);(377.0,0.002);(378.0,0.002);(379.0,0.005);(380.0,0.004);(381.0,0.007);(382.0,0.004);(383.0,0.006);(384.0,0.004);(385.0,0.009);(386.0,0.005);(387.0,0.003);(388.0,0.001);(391.0,0.001);(392.0,0.001);(393.0,0.002);(394.0,0.002);(395.0,0.013);(396.0,0.009);(397.0,0.01);(398.0,0.006);(399.0,0.007);(400.0,0.005);(401.0,0.013);(402.0,0.008);(403.0,0.004);(404.0,0.002);(407.0,0.001);(408.0,0.001);(409.0,0.003);(410.0,0.003);(411.0,0.018);(412.0,0.014);(413.0,0.015);(414.0,0.009);(415.0,0.006);(416.0,0.002);(418.0,0.001);(420.0,0.001);(421.0,0.001);(422.0,0.001);(423.0,0.001);(424.0,0.001);(425.0,0.003);(426.0,0.004);(427.0,0.016);(428.0,0.016);(429.0,0.078);(430.0,0.036);(431.0,0.027);(432.0,0.013);(433.0,0.005);(434.0,0.002);(435.0,0.001);(436.0,0.001);(437.0,0.001);(439.0,0.001);(440.0,0.002);(441.0,0.007);(442.0,0.019);(443.0,0.081);(444.0,0.074);(445.0,0.033);(446.0,0.014);(447.0,0.005);(448.0,0.002);(454.0,0.001);(455.0,0.001);(456.0,0.001);(457.0,0.005);(458.0,0.008);(459.0,0.031);(460.0,0.018);(461.0,0.008);(462.0,0.003);(463.0,0.001);(469.0,0.001);(470.0,0.001);(471.0,0.001);(472.0,0.001);(473.0,0.001);(474.0,0.001);(475.0,0.001);(476.0,0.001);(477.0,0.001);(478.0,0.001);(479.0,0.001);(480.0,0.001);(481.0,0.001);(482.0,0.001);(483.0,0.001);(484.0,0.002);(485.0,0.002);(486.0,0.002);(487.0,0.002);(488.0,0.002);(489.0,0.002);(490.0,0.002);(491.0,0.002);(492.0,0.002);(493.0,0.002);(494.0,0.002);(495.0,0.002);(496.0,0.002);(497.0,0.001);(498.0,0.001);(499.0,0.002);(500.0,0.002);(501.0,0.002);(502.0,0.002);(503.0,0.001);(504.0,0.002);(505.0,0.001);(506.0,0.001);(507.0,0.001);(508.0,0.001);(510.0,0.001);(515.0,0.002);(516.0,0.006);(517.0,0.032);(518.0,0.028);(519.0,0.014);(520.0,0.005);(521.0,0.001);(525.0,0.0);(526.0,0.001);(527.0,0.002);(528.0,0.004);(529.0,0.011);(530.0,0.043);(531.0,0.234);(532.0,1.0);(533.0,0.613);(534.0,0.314);(535.0,0.112);(536.0,0.034);(537.0,0.009);(538.0,0.002);(539.0,0.001);(541.0,0.0);(545.0,0.0);(558.0,0.0);(559.0,0.0);(560.0,0.0);(561.0,0.0);(562.0,0.0);(563.0,0.0);(564.0,0.0);(565.0,0.0);(582.0,0.0);(583.0,0.0);(584.0,0.0)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(108.020578,2.224725737);(109.0284026,2.481254297);(110.0362272,5.007598892);(111.0440518,2.429558474);(121.0284026,3.023336925);(122.0362272,2.734552933);(123.0440518,4.394910064);(158.0362272,1.898021171);(170.0362272,1.787387004);(171.0440518,3.431487209);(172.0518764,1.891892853);(173.059701,4.467244427);(174.0675256,1.650476895);(198.0311413,1.797085879);(199.0389659,1.722543463);(200.0467905,2.557395612);(202.0624397,1.862405621);(212.0467905,1.689760656);(213.0546151,1.872425701);(214.0624397,2.21840131);(215.0702643,2.891547359);(216.0780889,2.192791423);(226.0624397,3.312542143);(227.0702643,2.085380429);(228.0417046,1.867028327);(229.0495292,2.654711293);(242.0573538,1.754950625);(243.0651784,12.76910444);(244.0685721,2.041328985);(244.073003,14.90338837);(245.0763994,2.384761478)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(71.03115062,0.6736904698);(73.04679982,7.689618703);(74.04796012,0.6579717315);(75.06244902,0.580196796);(302.1152748,0.5623544306);(317.1387486,1.035802056);(414.1497127,0.90774708);(416.1653619,0.9841430983);(430.1810111,1.143871279);(431.1888357,1.792746467);(432.1908093,0.7252457522);(442.1810111,0.7647274696);(443.1888357,0.7886267863);(445.1681006,5.17814801);(446.1700731,2.09517901);(447.1682802,0.9612311262);(458.1759252,0.9485411909);(459.1837498,3.726687153);(460.1857626,1.550724225);(460.1915744,4.297422976);(461.1840572,0.7091374491);(461.1935887,1.788859723);(461.199399,1.832924571);(462.1918845,0.8180089204);(462.2014149,0.7632543183);(516.1997998,0.9832094417);(517.2076244,19.10750891);(518.2094538,9.363359376);(519.2077941,4.891195637);(520.2083756,1.520766087);(532.2310982,0.6720890392)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(108.020578,1.467548066);(109.0284026,1.545811603);(110.0362272,3.530296011);(111.0440518,1.797818537);(121.0284026,2.266032329);(122.0362272,1.79871252);(123.0440518,2.480947457);(135.0440518,1.236712242);(156.020578,1.074078092);(157.0284026,1.023316637);(158.0362272,1.406794385);(160.0518764,1.215171048);(170.0362272,1.071028818);(171.0440518,2.134271802);(172.0518764,1.183007436);(173.059701,2.984871659);(198.0311413,1.196610666);(199.0389659,1.089603811);(200.0467905,1.675315344);(202.0624397,1.15658478);(212.0467905,1.065325575);(213.0546151,1.456675364);(214.0624397,1.916820958);(215.0702643,2.252934463);(216.0780889,1.792886746);(226.0624397,2.455223239);(227.0702643,1.545663201);(228.0417046,1.164851472);(229.0495292,1.826119649);(244.073003,12.01378473);(245.0763994,1.922382367)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(108.020578,1.467548066);(109.0284026,1.545811603);(110.0362272,3.530296011);(111.0440518,1.797818537);(121.0284026,2.266032329);(122.0362272,1.79871252);(123.0440518,2.480947457);(135.0440518,1.236712242);(156.020578,1.074078092);(157.0284026,1.023316637);(158.0362272,1.406794385);(160.0518764,1.215171048);(170.0362272,1.071028818);(171.0440518,2.134271802);(172.0518764,1.183007436);(173.059701,2.984871659);(198.0311413,1.196610666);(199.0389659,1.089603811);(200.0467905,1.675315344);(202.0624397,1.15658478);(212.0467905,1.065325575);(213.0546151,1.456675364);(214.0624397,1.916820958);(215.0702643,2.252934463);(216.0780889,1.792886746);(226.0624397,2.455223239);(227.0702643,1.545663201);(228.0417046,1.164851472);(229.0495292,1.826119649);(244.073003,12.01378473);(245.0763994,1.922382367)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(157.06487,1.65);(159.04637,41.39);(173.06155,9.18);(175.07806,16.85);(197.06203,3.85);(199.07678,15.86);(201.05998,46.52);(215.07555,4.07);(225.05621,12.52);(243.07034,100.0)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(55.01838972,0.0634790449);(57.03403978,0.0915711447);(71.01330434,0.0632087492);(97.0289544,0.0526928872);(109.0289544,2.082625406);(111.0446045,1.787477715);(113.0602545,0.0586072335);(133.0289544,0.637156207);(135.0446045,4.4959983);(137.0602545,0.7018776889);(149.0602545,0.2823956881);(157.0289544,0.1790248246);(159.0446045,0.3140370303);(161.0602545,0.3053834936);(173.0602545,0.0729633593);(175.0759046,0.130419493);(177.0915547,0.0561988637);(185.0602545,0.1402712696);(187.0395191,0.0540762239);(187.0759046,0.05190735);(189.0551691,0.0622295401);(191.0708192,0.0915711447);(199.0395191,0.2005373644);(201.0551691,0.3238558977);(203.0708192,0.2974676886);(209.0602545,0.0397967085);(213.0551691,0.4633229864);(215.0708192,0.7675756549);(227.0708192,3.482698304);(229.0500838,0.8903487338);(245.0813839,81.759224)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(45.03403978,0.3147663978);(51.0234751,0.5248569062);(79.01838972,0.5098300528);(93.03403978,0.3253789674);(105.0340398,0.4568383576);(109.0289544,4.817063903);(111.0446045,3.08290391);(113.0602545,0.3060174099);(117.0340398,0.3176166582);(133.0289544,2.447519122);(135.0446045,14.87539571);(137.0602545,0.7573587424);(149.0602545,0.4661505536);(157.0289544,1.10059048);(159.0446045,3.452098724);(161.0602545,3.814999173);(163.0759046,0.9329259708);(173.0602545,0.9994465119);(185.0602545,1.274353832);(187.0395191,0.3407698834);(187.0759046,0.7659347496);(189.0915547,0.9230108658);(197.0602545,0.5416002004);(199.0395191,0.6390484908);(201.0551691,1.819145894);(203.0708192,1.307140767);(213.0551691,1.501139127);(215.0708192,7.37846912);(227.0708192,3.578601319);(229.0500838,0.8846870956);(245.0813839,39.5443411)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(51.0234751,11.89124905);(53.03912516,3.402915076);(77.03912516,4.363742536);(79.01838972,3.07490008);(79.05477522,1.142552899);(93.03403978,4.505095495);(101.0391252,2.926040048);(105.0340398,1.304382677);(109.0289544,9.015429944);(111.0446045,2.555877253);(117.0340398,2.530747171);(119.0496898,1.124143762);(133.0289544,3.357189789);(135.0446045,10.85657692);(137.0602545,1.060257006);(143.0496898,0.960352237);(149.0602545,1.152071593);(157.0289544,3.936944952);(159.0446045,5.425428856);(161.0602545,1.265131946);(173.0602545,2.610033016);(181.0289544,1.950493855);(185.0602545,3.347457462);(187.0759046,0.9873116101);(197.0602545,2.221086602);(199.0395191,1.267450933);(201.0551691,1.274900122);(203.0708192,2.888162136);(209.0602545,1.798639994);(227.0708192,3.756753279);(229.0500838,2.046681696)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(17.00273965,0.148127923);(41.00273965,0.1503642434);(43.01838972,0.12602358);(53.00273965,0.0394564718);(55.01838972,0.0305098928);(57.03403978,0.0285457026);(83.01330434,0.1072693065);(107.0133043,0.0227258319);(109.0289544,0.3295969261);(133.0289544,0.0506511444);(135.0446045,0.0513471295);(159.0446045,0.0668485621);(161.0602545,0.020491775);(171.0446045,0.2032753451);(173.0602545,0.4514555177);(175.0759046,0.0387624197);(183.0446045,0.0985288586);(185.0602545,0.2266912531);(187.0395191,0.0394564718);(187.0759046,0.0703124538);(189.0551691,0.0305098928);(197.023869,0.0693910594);(199.0395191,0.1710493827);(201.0551691,0.5690298016);(211.0395191,0.0482791575);(213.0551691,0.4860407595);(215.0344337,0.0262296758);(217.0500838,0.1688417245);(225.0551691,1.552486611);(227.0344337,0.1746467659);(243.0657338,94.40305436)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(17.00273965,0.1180926423);(41.00273965,0.2439947464);(53.00273965,0.1508205662);(55.01838972,0.3023880139);(83.01330434,0.1680208251);(107.0133043,0.1247659443);(109.0289544,0.9113863528);(133.0289544,0.2476396738);(135.0446045,0.235462964);(147.0446045,0.2860492523);(157.0289544,0.1130053536);(159.0446045,0.5271828391);(171.0446045,0.7360527656);(173.0602545,0.8666236682);(175.0759046,0.2721606996);(183.0446045,1.270761947);(185.023869,0.094858802);(185.0602545,1.9866417);(187.0395191,0.1508205662);(187.0759046,0.680294707);(189.0551691,0.3023880139);(197.023869,0.6769658808);(199.0395191,2.287256863);(201.0551691,5.016074534);(211.0395191,1.135196994);(213.0551691,1.352152321);(215.0344337,0.3472565441);(217.0500838,0.4845230281);(225.0551691,3.596628085);(227.0344337,1.420309389);(243.0657338,73.89422432)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(41.00273965,7.218468137);(55.01838972,0.7686824516);(57.03403978,0.893385786);(91.01838972,2.173409225);(107.0133043,1.387612098);(109.0289544,7.685074969);(131.0133043,1.358652131);(133.0289544,2.927917545);(135.0446045,1.328739548);(143.0496898,1.698842993);(157.0289544,2.042947451);(159.0446045,3.16506339);(171.0446045,4.365626192);(173.0602545,3.115080117);(175.0759046,0.9067346656);(183.0446045,3.76233282);(185.023869,2.644044132);(185.0602545,3.25036237);(187.0759046,0.9942082755);(189.0551691,0.7686824516);(195.0446045,2.318696577);(197.023869,2.542594028);(199.0395191,5.178211071);(201.0551691,8.279951239);(207.0446045,0.9373388342);(211.0395191,3.177958498);(213.0551691,6.867680673);(217.0500838,0.7617720222);(225.0551691,8.314924149);(227.0344337,2.758863033);(243.0657338,6.406143127)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(243.06628,100.0);(243.06628,100.0);(243.06628,100.0);(243.06628,100.0);(243.06628,100.0);(243.06628,100.0);(243.06628,100.0);(243.06628,100.0);(243.06628,100.0);(243.06628,100.0)
Predicted LC-MS/MS	Not Available	Negative	medium	View Spectrum	(41.00329,5.13);(133.0295,13.56);(133.0295,13.56);(133.0295,13.56);(133.0295,13.56);(133.0295,13.56);(133.0295,13.56);(133.0295,13.56);(133.0295,13.56);(135.04515,4.75);(135.04515,4.75);(135.04515,4.75);(135.04515,4.75);(171.04515,3.8);(171.04515,3.8);(171.04515,3.8);(171.04515,3.8);(171.04515,3.8);(173.0608,6.43);(173.0608,6.43);(173.0608,6.43);(173.0608,6.43);(173.0608,6.43);(173.0608,6.43);(185.02442,3.4);(185.02442,3.4);(197.0608,4.01);(197.0608,4.01);(199.04007,4.32);(199.04007,4.32);(199.04007,4.32);(199.04007,4.32);(199.04007,4.32);(215.07137,8.58);(215.07137,8.58);(215.07137,8.58);(225.05572,4.02);(225.05572,4.02);(225.05572,4.02);(225.05572,4.02);(225.05572,4.02);(225.05572,4.02);(243.06628,100.0);(243.06628,100.0);(243.06628,100.0);(243.06628,100.0);(243.06628,100.0);(243.06628,100.0);(243.06628,100.0);(243.06628,100.0);(243.06628,100.0);(243.06628,100.0)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(41.00329,93.36);(65.03967,23.82);(91.01894,21.24);(91.01894,21.24);(91.01894,21.24);(105.03459,14.21);(105.03459,14.21);(133.0295,31.33);(133.0295,31.33);(133.0295,31.33);(133.0295,31.33);(133.0295,31.33);(133.0295,31.33);(133.0295,31.33);(133.0295,31.33);(147.04515,64.68);(147.04515,64.68);(157.0295,44.53);(157.0295,44.53);(159.04515,96.4);(159.04515,96.4);(159.04515,96.4);(159.04515,96.4);(159.04515,96.4);(171.04515,68.41);(171.04515,68.41);(171.04515,68.41);(171.04515,68.41);(171.04515,68.41);(173.0608,50.88);(173.0608,50.88);(173.0608,50.88);(173.0608,50.88);(173.0608,50.88);(173.0608,50.88);(183.04515,31.62);(183.04515,31.62);(183.04515,31.62);(185.02442,18.76);(185.02442,18.76);(185.0608,16.69);(185.0608,16.69);(185.0608,16.69);(197.0608,19.48);(197.0608,19.48);(199.04007,37.99);(199.04007,37.99);(199.04007,37.99);(199.04007,37.99);(199.04007,37.99);(201.05572,25.37);(201.05572,25.37);(201.05572,25.37);(201.05572,25.37);(225.05572,38.61);(225.05572,38.61);(225.05572,38.61);(225.05572,38.61);(225.05572,38.61);(225.05572,38.61);(241.05063,100.0);(241.05063,100.0);(241.05063,100.0);(241.05063,100.0);(241.05063,100.0);(241.05063,100.0)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(135.04406,14.56);(135.04406,14.56);(135.04406,14.56);(135.04406,14.56);(135.04406,14.56);(135.04406,14.56);(135.04406,14.56);(135.04406,14.56);(135.04406,14.56);(227.07027,6.97);(227.07027,6.97);(227.07027,6.97);(227.07027,6.97);(227.07027,6.97);(227.07027,6.97);(227.07027,6.97);(227.07027,6.97);(227.07027,6.97);(227.07027,6.97);(227.07027,6.97);(227.07027,6.97);(245.08084,100.0);(245.08084,100.0);(245.08084,100.0);(245.08084,100.0);(245.08084,100.0);(245.08084,100.0);(245.08084,100.0);(245.08084,100.0);(245.08084,100.0);(245.08084,100.0)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(65.03858,11.81);(67.05423,14.75);(81.03349,12.84);(81.03349,12.84);(93.03349,14.3);(93.03349,14.3);(93.03349,14.3);(95.04914,10.48);(95.04914,10.48);(95.04914,10.48);(107.04914,14.11);(107.04914,14.11);(107.04914,14.11);(111.04406,8.24);(111.04406,8.24);(111.04406,8.24);(111.04406,8.24);(111.04406,8.24);(111.04406,8.24);(117.03349,10.1);(117.03349,10.1);(123.04406,24.78);(123.04406,24.78);(123.04406,24.78);(123.04406,24.78);(135.04406,31.27);(135.04406,31.27);(135.04406,31.27);(135.04406,31.27);(135.04406,31.27);(135.04406,31.27);(135.04406,31.27);(135.04406,31.27);(135.04406,31.27);(137.05971,28.34);(137.05971,28.34);(137.05971,28.34);(137.05971,28.34);(157.02841,13.13);(157.02841,13.13);(157.02841,13.13);(157.02841,13.13);(157.02841,13.13);(157.02841,13.13);(159.04406,24.7);(159.04406,24.7);(161.05971,25.83);(161.05971,25.83);(161.05971,25.83);(161.05971,25.83);(161.05971,25.83);(161.05971,25.83);(171.04406,24.98);(171.04406,24.98);(171.04406,24.98);(171.04406,24.98);(173.05971,16.78);(173.05971,16.78);(173.05971,16.78);(173.05971,16.78);(173.05971,16.78);(173.05971,16.78);(173.05971,16.78);(175.07536,22.09);(175.07536,22.09);(175.07536,22.09);(187.07536,19.3);(187.07536,19.3);(187.07536,19.3);(187.07536,19.3);(189.09101,13.87);(199.07536,49.53);(199.07536,49.53);(199.07536,49.53);(199.07536,49.53);(199.07536,49.53);(203.07027,10.58);(203.07027,10.58);(203.07027,10.58);(203.07027,10.58);(203.07027,10.58);(203.07027,10.58);(217.08592,19.37);(217.08592,19.37);(217.08592,19.37);(227.07027,61.91);(227.07027,61.91);(227.07027,61.91);(227.07027,61.91);(227.07027,61.91);(227.07027,61.91);(227.07027,61.91);(227.07027,61.91);(227.07027,61.91);(227.07027,61.91);(227.07027,61.91);(227.07027,61.91);(245.08084,100.0);(245.08084,100.0);(245.08084,100.0);(245.08084,100.0);(245.08084,100.0);(245.08084,100.0);(245.08084,100.0);(245.08084,100.0);(245.08084,100.0);(245.08084,100.0)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(53.03858,12.58);(55.01784,12.44);(55.05423,13.76);(65.03858,14.14);(77.03858,46.23);(81.03349,12.22);(81.03349,12.22);(91.01784,16.9);(91.01784,16.9);(93.03349,12.57);(93.03349,12.57);(93.03349,12.57);(103.05423,17.13);(115.01784,17.24);(115.01784,17.24);(117.03349,12.36);(117.03349,12.36);(123.04406,17.34);(123.04406,17.34);(123.04406,17.34);(123.04406,17.34);(155.01276,23.39);(157.02841,75.33);(157.02841,75.33);(157.02841,75.33);(157.02841,75.33);(157.02841,75.33);(157.02841,75.33);(157.06479,19.43);(157.06479,19.43);(157.06479,19.43);(159.04406,100.0);(159.04406,100.0);(161.05971,63.45);(161.05971,63.45);(161.05971,63.45);(161.05971,63.45);(161.05971,63.45);(161.05971,63.45);(171.04406,38.18);(171.04406,38.18);(171.04406,38.18);(171.04406,38.18);(173.05971,54.56);(173.05971,54.56);(173.05971,54.56);(173.05971,54.56);(173.05971,54.56);(173.05971,54.56);(173.05971,54.56);(181.02841,53.99);(181.02841,53.99);(181.02841,53.99);(183.04406,13.19);(183.04406,13.19);(183.04406,13.19);(185.05971,18.6);(185.05971,18.6);(185.05971,18.6);(185.05971,18.6);(187.03897,21.0);(187.03897,21.0);(187.07536,32.25);(187.07536,32.25);(187.07536,32.25);(187.07536,32.25);(197.02332,18.1);(197.05971,18.21);(197.05971,18.21);(199.03897,13.86);(199.03897,13.86);(199.03897,13.86);(199.03897,13.86);(199.03897,13.86);(199.07536,53.7);(199.07536,53.7);(199.07536,53.7);(199.07536,53.7);(199.07536,53.7);(209.05971,23.2);(209.05971,23.2);(229.04954,12.9);(229.04954,12.9);(229.04954,12.9);(229.04954,12.9)

Food Sources

Name	Group
Almond	Nuts	Publications	Show
Apple juice	Beverages, Non-alcoholic	Publications	Show
Black tea	Teas and herbal teas	Publications	Show
Blueberry	Fruit, Berries	Publications	Show
Camomile tea	Teas and herbal teas	Publications	Show
Ceylon tea	Teas and herbal teas		Show
Coffee	Coffee and coffee products	Publications	Show
Deerberry	Fruit, Berries	Publications	Show
Dessert wine	Beverages, Alcoholic	Publications	Show
Garden rhubarb	Vegetables, Other vegetables	Publications	Show
Grape juice	Beverages, Non-alcoholic	Publications	Show
Green tea	Teas and herbal teas	Publications	Show
Peach juice	Beverages, Non-alcoholic	Publications	Show
Pomace	Fruit, Other fruits	Publications	Show
Red champagne	Beverages, Alcoholic	Publications	Show
Red tea	Teas and herbal teas	Publications	Show
Red wine	Beverages, Alcoholic	Publications	Show
Red wine grape	Beverages, Alcoholic	Publications	Show
rhubarb	Vegetables, Other vegetables	Publications	Show
Rosé wine	Beverages, Alcoholic	Publications	Show
Tilia tea	Teas and herbal teas	Publications	Show
White champagne	Beverages, Alcoholic	Publications	Show
White wine	Beverages, Alcoholic	Publications	Show
White wine grape	Fruit, Berries	Publications	Show

Food Sources of its Food Phytochemical(s)

Food Phytochemical	Food Source	Food Source Group
Resveratrol (trans-)	Apple juice	Beverages, Non-alcoholic	Publications	Show
Resveratrol (trans-)	Beer	Beverages, Alcoholic	Publications	Show
Resveratrol (trans-)	Bilberry	Fruit, Berries	Publications	Show
Resveratrol (trans-)	Black tea	Teas and herbal teas	Publications	Show
Resveratrol (trans-)	Blueberry	Fruit, Berries	Publications	Show
Resveratrol (trans-)	Camomile tea	Teas and herbal teas	Publications	Show
Resveratrol (trans-)	Ceylon tea	Teas and herbal teas	Publications	Show
Resveratrol (trans-)	Chocolate	Cocoa and cocoa products	Publications	Show
Resveratrol (trans-)	Cocoa liquor	Cocoa and cocoa products	Publications	Show
Resveratrol (trans-)	Coffee	Coffee and coffee products	Publications	Show
Resveratrol (trans-)	Cranberry	Fruit, Berries	Publications	Show
Resveratrol (trans-)	Cranberry juice	Beverages, Non-alcoholic	Publications	Show
Resveratrol (trans-)	Deerberry	Fruit, Berries	Publications	Show
Resveratrol (trans-)	Dessert wine	Beverages, Alcoholic	Publications	Show
Resveratrol (trans-)	European cranberry	Fruit, Berries	Publications	Show
Resveratrol (trans-)	Green tea	Teas and herbal teas	Publications	Show
Resveratrol (trans-)	Itadori tea	Teas and herbal teas	Publications	Show
Resveratrol (trans-)	Lingonberry	Fruit, Berries	Publications	Show
Resveratrol (trans-)	Mulberry	Fruit, Berries	Publications	Show
Resveratrol (trans-)	Partridge berry	Fruit, Berries	Publications	Show
Resveratrol (trans-)	Peach juice	Beverages, Non-alcoholic	Publications	Show
Resveratrol (trans-)	Peanut	Nuts	Publications	Show
Resveratrol (trans-)	Pistachio	Nuts	Publications	Show
Resveratrol (trans-)	Pomace	Fruit, Other fruits	Publications	Show
Resveratrol (trans-)	Red champagne	Beverages, Alcoholic	Publications	Show
Resveratrol (trans-)	Red grape juice	Beverages, Non-alcoholic	Publications	Show
Resveratrol (trans-)	Red tea	Teas and herbal teas	Publications	Show
Resveratrol (trans-)	Red wine	Beverages, Alcoholic	Publications	Show
Resveratrol (trans-)	Red wine grape	Beverages, Alcoholic	Publications	Show
Resveratrol (trans-)	Rosé wine	Beverages, Alcoholic	Publications	Show
Resveratrol (trans-)	Sparkleberry	Fruit, Berries	Publications	Show
Resveratrol (trans-)	Tilia tea	Teas and herbal teas	Publications	Show
Resveratrol (trans-)	Tomato	Vegetables, Fruit vegetables	Publications	Show
Resveratrol (trans-)	White grape juice	Beverages, Non-alcoholic	Publications	Show
Resveratrol (trans-)	White wine	Beverages, Alcoholic	Publications	Show
Resveratrol (trans-)	White wine grape	Fruit, Berries	Publications	Show

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food Phytochemical	Metabolite	Species	Biofluids	Origin	TMax	CMax	Urinary Excretion	Formula	Monoisotopic mass
Piceatannol	Rhapontigenin	rat	plasma, urine	host metabolism	Not Available	Not Available	Not Available	C₁₅H₁₄O₄	258.089208931	Publications
Piceatannol	Isorhapontigenin	rat	plasma, urine	host metabolism	Not Available	Not Available	Not Available	C₁₅H₁₄O₄	258.089208931	Publications
Piceatannol	Piceatannol-diglucuronide	rat	plasma, urine	host metabolism	Not Available	Not Available	Not Available	C₂₆H₂₈O₁₆	596.1377	Publications
Piceatannol	Piceatannol-glucuronide	in vitro (human) rat	liver, plasma, urine	host metabolism	Not Available	Not Available	Not Available	C₂₀H₂₀O₁₀	420.1056	Publications
Piceatannol	O-methyl piceatannol-monoglucuronide	rat	plasma, urine	host metabolism	Not Available	Not Available	Not Available	C₂₁H₂₂O₁₀	434.1213	Publications
Piceatannol	O-methyl piceatannol-monosulfate	rat	plasma, urine	host metabolism	Not Available	Not Available	Not Available	C₁₅H₁₄O₇S	338.046	Publications
Piceatannol	piceatannol-disulfate	in vitro (human)	liver	host metabolism	Not Available	Not Available	Not Available	C₁₄H₁₂O₁₀S₂	403.9872	Publications
Piceatannol	piceatannol-sulfate	in vitro (human)	liver	host metabolism	Not Available	Not Available	Not Available	C₁₄H₁₂O₇S	324.0304	Publications
Resveratrol (trans-)	Piceatannol	in vitro (human)	lymphoblast	host metabolism	Not Available	Not Available	Not Available	C₁₄H₁₂O₄	244.073558866	Publications

Inter-Individual Variations in Metabolism

	Food Phytochemical		Metabolite	Effect	Value

Back

Showing entry for Piceatannol