PhytoHub: Showing entry for Geraniol

Geraniol

Identification

PhytoHub ID

PHUB000044

Name

Geraniol

Systematic Name

Not Available

Synonyms

Geraniol-beta
Lemonol

CAS Number

Not Available

Average Mass

154.253

Monoisotopic Mass

154.1357652

Chemical Formula

C₁₀H₁₈O

IUPAC Name

(2E)-3,7-dimethylocta-2,6-dien-1-ol

InChI Key

GLZPCOQZEFWAFX-JXMROGBWSA-N

InChI Identifier

InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7+

SMILES

CC(C)=CCC\C(C)=C\CO

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 1.37e+00 g/l
LogS (ALOGPS): -2.05
LogP (ALOGPS): 2.89
Hydrogen Acceptors: 1
Hydrogen Donors: 1
Rotatable Bond Count: 4
Polar Surface Area: 20.23
Refractivity: 51.1821
Polarizability: 19.385257533607376
Formal Charge: 0
Physiological Charge: 0
pKa (strongest basic): -2.2170474067293595
pKa (strongest acidic): 16.330024218725743
Number of Rings: 0
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: No
Veber's Rule: Yes
MDDR-like Rule: No

Taxonomy as Food Phytochemical

Family: Terpenoids
Class: Monoterpenoids
Sub-class: Not Available

Classyfire Taxonomy

Kingdom Name: Organic compounds
Class: Prenol lipids
Super-class: Lipids and lipid-like molecules
Sub-class: Monoterpenoids
Direct Parent Name: Acyclic monoterpenoids
Alternative Parent Names: ["Fatty alcohols", "Hydrocarbon derivatives", "Primary alcohols"]
External Descriptor Annotations: ["3,7-dimethylocta-2,6-dien-1-ol", "Acyclic monoterpenoids", "Linear monoterpenes", "monoterpenoid", "primary alcohol"]
Substituent Names: ["Acyclic monoterpenoid", "Alcohol", "Aliphatic acyclic compound", "Fatty acyl", "Fatty alcohol", "Hydrocarbon derivative", "Organic oxygen compound", "Organooxygen compound", "Primary alcohol"]

Spectra from Phytohub

Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

GC-MS	GC-MS	Not Available	Not Available	View Spectrum	(70.0,0.102);(72.0,0.036);(76.0,0.274);(77.0,0.372);(78.0,0.026);(79.0,0.257);(80.0,0.364);(81.0,0.276);(82.0,0.003);(83.0,0.019);(85.0,0.017);(89.0,0.007);(91.0,0.276);(92.0,0.181);(93.0,1.0);(94.0,0.167);(95.0,0.188);(97.0,0.005);(99.0,0.031);(100.0,0.007);(101.0,0.114);(103.0,0.126);(105.0,0.012);(106.0,0.01);(107.0,0.166);(108.0,0.016);(109.0,0.017);(113.0,0.021);(115.0,0.064);(119.0,0.003);(121.0,0.809);(122.0,0.066);(123.0,0.164);(124.0,0.002);(125.0,0.005);(127.0,0.176);(129.0,0.022);(130.0,0.002);(131.0,0.107);(132.0,0.002);(135.0,0.021);(136.0,0.107);(138.0,0.002);(141.0,0.079);(143.0,0.459);(144.0,0.134);(145.0,0.007);(155.0,0.059);(156.0,0.164);(157.0,0.119);(158.0,0.024);(165.0,0.002);(169.0,0.093);(170.0,0.01);(175.0,0.003);(183.0,0.029);(211.0,0.005);(222.0,0.005);(261.0,0.007);(270.0,0.002);(286.0,0.002);(290.0,0.007);(313.0,0.002);(317.0,0.002);(346.0,0.002);(347.0,0.002);(359.0,0.002);(364.0,0.002);(377.0,0.002);(379.0,0.002);(383.0,0.002);(391.0,0.002);(393.0,0.002);(405.0,0.003);(455.0,0.002);(456.0,0.002);(485.0,0.002);(495.0,0.002);(503.0,0.007);(513.0,0.002);(514.0,0.002);(539.0,0.002);(543.0,0.003);(548.0,0.005);(549.0,0.003);(588.0,0.002);(590.0,0.007)
GC-MS	EI-B	positive	Not Available	View Spectrum	(27.0,13.1);(28.0,4.1);(29.0,13.1);(31.0,3.1);(32.0,0.9);(38.0,0.6);(39.0,19.5);(40.0,3.6);(41.0,88.6);(42.0,4.8);(43.0,5.1);(44.0,0.6);(45.0,0.5);(50.0,0.8);(51.0,2.7);(52.0,1.2);(53.0,10.2);(54.0,1.3);(55.0,7.6);(56.0,2.0);(57.0,4.0);(59.0,2.3);(63.0,0.6);(65.0,2.2);(66.0,0.9);(67.0,10.8);(68.0,19.0);(69.0,99.99);(70.0,7.3);(71.0,6.4);(72.0,0.7);(77.0,3.1);(78.0,0.6);(79.0,3.5);(80.0,4.4);(81.0,4.9);(82.0,1.0);(83.0,3.2);(84.0,6.2);(85.0,1.7);(91.0,2.7);(92.0,2.3);(93.0,11.3);(94.0,1.9);(95.0,1.8);(96.0,2.1);(97.0,1.3);(98.0,0.8);(105.0,0.8);(107.0,1.5);(109.0,1.0);(110.0,0.8);(111.0,4.2);(112.0,0.7);(121.0,4.0);(123.0,7.0);(124.0,0.6);(136.0,2.9);(139.0,1.3);(154.0,2.3)
GC-MS	EI-B	positive	Not Available	View Spectrum	(41.0,32.9);(42.0,25.5);(68.0,47.1);(69.0,99.99);(70.0,7.2);(80.0,3.9);(121.0,3.7)
GC-MS	EI-B	positive	Not Available	View Spectrum	(28.0,1.0);(29.0,2.5);(41.0,34.8);(42.0,0.18);(43.0,2.3);(53.0,1.1);(55.0,3.9);(56.0,0.15);(57.0,3.5);(59.0,3.4);(67.0,5.6);(68.0,2.01);(69.0,99.99);(70.0,7.1);(71.0,6.0);(72.0,0.11);(78.0,0.6);(79.0,1.9);(80.0,6.6);(81.0,0.52);(82.0,1.1);(83.0,2.5);(84.0,8.3);(85.0,0.2);(86.0,0.4);(91.0,1.1);(92.0,3.4);(93.0,1.61);(94.0,2.7);(95.0,1.9);(96.0,3.3);(97.0,0.16);(98.0,1.4);(105.0,0.6);(107.0,1.8);(108.0,0.07);(109.0,1.3);(110.0,1.3);(111.0,6.6);(112.0,0.13);(121.0,5.7);(122.0,0.6);(123.0,10.3);(136.0,0.41);(137.0,0.5);(139.0,2.2);(154.0,2.6)
GC-MS	EI-B	positive	Not Available	View Spectrum	(51.0,4.08);(52.0,2.42);(53.0,9.53);(54.0,1.04);(55.0,8.6);(57.0,0.96);(59.0,1.61);(63.0,1.09);(65.0,4.25);(66.0,1.63);(67.0,17.68);(68.0,25.32);(69.0,55.7);(70.0,4.06);(71.0,4.82);(77.0,20.58);(78.0,3.16);(79.0,22.17);(80.0,17.59);(81.0,7.9);(82.0,1.37);(83.0,1.79);(84.0,3.14);(91.0,23.85);(92.0,17.39);(93.0,99.99);(94.0,12.55);(95.0,2.72);(96.0,1.74);(97.0,1.0);(103.0,1.48);(105.0,8.64);(106.0,2.81);(107.0,8.05);(108.0,1.85);(109.0,1.17);(111.0,2.16);(115.0,0.96);(117.0,1.11);(119.0,3.33);(121.0,25.86);(122.0,3.03);(123.0,2.99);(136.0,22.78);(137.0,2.61);(154.0,0.98)
GC-MS	EI-B	positive	Not Available	View Spectrum	(55.0,6.61);(57.0,5.29);(68.0,27.4);(69.0,99.99);(80.0,8.53);(84.0,10.74);(92.0,4.22);(93.0,18.19);(111.0,7.43);(121.0,5.77);(123.0,12.37);(136.0,4.14)
GC-MS	EI-B	positive	Not Available	View Spectrum	(41.0,11.4);(56.0,1.1);(57.0,3.0);(59.0,6.6);(67.0,0.33);(68.0,21.7);(69.0,99.99);(70.0,7.4);(71.0,0.6);(72.0,2.1);(79.0,1.5);(80.0,14.3);(81.0,0.66);(82.0,1.5);(83.0,2.7);(84.0,16.3);(85.0,0.32);(94.0,5.4);(95.0,2.5);(96.0,6.9);(97.0,0.26);(98.0,3.2);(108.0,1.2);(109.0,2.1);(110.0,2.6);(111.0,1.53);(112.0,2.9);(121.0,11.4);(122.0,1.2);(123.0,2.15);(124.0,2.0);(136.0,9.6);(137.0,1.2);(139.0,0.53);(154.0,5.6)
GC-MS	EI-B	positive	Not Available	View Spectrum	(18.0,1.09);(27.0,10.13);(28.0,1.33);(29.0,10.82);(31.0,3.41);(39.0,16.64);(40.0,3.27);(41.0,69.45);(42.0,4.22);(43.0,5.7);(51.0,2.68);(52.0,1.15);(53.0,10.05);(54.0,1.33);(55.0,7.82);(56.0,1.47);(57.0,4.12);(59.0,2.49);(65.0,1.92);(66.0,1.0);(67.0,9.88);(68.0,19.67);(69.0,99.99);(70.0,8.0);(71.0,6.66);(77.0,2.36);(79.0,2.52);(80.0,4.01);(81.0,4.16);(83.0,3.7);(84.0,6.5);(85.0,1.53);(91.0,1.71);(92.0,1.59);(93.0,8.67);(94.0,1.3);(95.0,1.37);(96.0,2.25);(97.0,1.29);(107.0,1.29);(111.0,5.04);(121.0,3.55);(123.0,9.19);(136.0,2.89);(139.0,1.3);(154.0,2.34)
GC-MS	GC-MS	Not Available	Not Available	View Spectrum	(70.0,0.102);(72.0,0.036);(76.0,0.274);(77.0,0.372);(78.0,0.026);(79.0,0.257);(80.0,0.364);(81.0,0.276);(82.0,0.003);(83.0,0.019);(85.0,0.017);(89.0,0.007);(91.0,0.276);(92.0,0.181);(93.0,1.0);(94.0,0.167);(95.0,0.188);(97.0,0.005);(99.0,0.031);(100.0,0.007);(101.0,0.114);(103.0,0.126);(105.0,0.012);(106.0,0.01);(107.0,0.166);(108.0,0.016);(109.0,0.017);(113.0,0.021);(115.0,0.064);(119.0,0.003);(121.0,0.809);(122.0,0.066);(123.0,0.164);(124.0,0.002);(125.0,0.005);(127.0,0.176);(129.0,0.022);(130.0,0.002);(131.0,0.107);(132.0,0.002);(135.0,0.021);(136.0,0.107);(138.0,0.002);(141.0,0.079);(143.0,0.459);(144.0,0.134);(145.0,0.007);(155.0,0.059);(156.0,0.164);(157.0,0.119);(158.0,0.024);(165.0,0.002);(169.0,0.093);(170.0,0.01);(175.0,0.003);(183.0,0.029);(211.0,0.005);(222.0,0.005);(261.0,0.007);(270.0,0.002);(286.0,0.002);(290.0,0.007);(313.0,0.002);(317.0,0.002);(346.0,0.002);(347.0,0.002);(359.0,0.002);(364.0,0.002);(377.0,0.002);(379.0,0.002);(383.0,0.002);(391.0,0.002);(393.0,0.002);(405.0,0.003);(455.0,0.002);(456.0,0.002);(485.0,0.002);(495.0,0.002);(503.0,0.007);(513.0,0.002);(514.0,0.002);(539.0,0.002);(543.0,0.003);(548.0,0.005);(549.0,0.003);(588.0,0.002);(590.0,0.007)
GC-MS	GC-EI-TOF	positive	Not Available	View Spectrum	(85.0,4.304304);(86.0,0.900901);(87.0,1.401401);(88.0,0.700701);(89.0,3.003003);(90.0,1.301301);(91.0,22.922923);(92.0,21.021021);(93.0,100.0);(94.0,16.316316);(95.0,17.217217);(96.0,0.600601);(97.0,1.901902);(98.0,0.500501);(99.0,4.504505);(100.0,0.800801);(101.0,9.60961);(102.0,0.500501);(103.0,13.413413);(104.0,0.800801);(105.0,6.606607);(106.0,1.801802);(107.0,21.721722);(108.0,5.105105);(109.0,4.704705);(110.0,2.202202);(111.0,1.801802);(112.0,0.1001);(113.0,4.504505);(115.0,8.508509);(116.0,2.002002);(117.0,2.102102);(118.0,0.500501);(119.0,1.301301);(121.0,68.268268);(122.0,7.707708);(123.0,16.116116);(124.0,1.101101);(125.0,0.800801);(126.0,0.1001);(127.0,17.617618);(128.0,1.801802);(129.0,6.006006);(130.0,0.900901);(131.0,10.41041);(132.0,1.901902);(133.0,0.2002);(134.0,0.4004);(135.0,4.404404);(136.0,11.811812);(137.0,0.600601);(138.0,0.1001);(140.0,0.1001);(141.0,6.806807);(142.0,1.401401);(143.0,38.238238);(144.0,14.414414);(145.0,2.602603);(147.0,0.500501);(152.0,0.700701);(153.0,0.1001);(155.0,6.206206);(156.0,16.216216);(157.0,11.011011);(158.0,2.102102);(159.0,1.001001);(160.0,0.1001);(163.0,0.2002);(164.0,0.3003);(165.0,0.1001);(168.0,0.600601);(169.0,9.209209);(170.0,1.901902);(171.0,0.800801);(172.0,0.500501);(173.0,0.500501);(174.0,0.600601);(179.0,0.3003);(182.0,0.2002);(183.0,4.004004);(184.0,1.901902);(185.0,0.700701);(186.0,0.3003);(188.0,0.1001);(192.0,0.2002);(193.0,0.2002);(194.0,0.800801);(196.0,0.700701);(197.0,0.4004);(198.0,0.2002);(199.0,0.2002);(200.0,0.2002);(202.0,0.2002);(203.0,0.1001);(204.0,0.600601);(205.0,0.2002);(208.0,0.2002);(210.0,0.700701);(211.0,4.004004);(212.0,0.700701);(213.0,0.4004);(215.0,0.1001);(216.0,0.3003);(217.0,0.1001);(218.0,0.3003);(220.0,0.1001);(222.0,0.1001);(224.0,0.1001);(225.0,0.1001);(226.0,1.301301);(227.0,0.1001);(230.0,0.3003);(231.0,0.600601);(235.0,0.1001);(236.0,0.1001);(237.0,0.1001);(239.0,0.1001);(242.0,0.1001);(247.0,0.2002);(248.0,0.1001);(249.0,0.1001);(250.0,0.2002);(252.0,0.1001);(253.0,0.1001);(259.0,0.4004);(260.0,0.600601);(261.0,0.2002);(264.0,0.4004);(266.0,0.700701);(270.0,0.4004);(272.0,0.4004);(273.0,0.1001);(277.0,0.3003);(279.0,0.1001);(280.0,0.2002);(282.0,0.2002);(284.0,0.3003);(285.0,0.2002);(286.0,0.3003);(287.0,0.1001);(288.0,0.1001);(290.0,1.001001);(291.0,0.4004);(292.0,0.4004);(293.0,0.4004);(294.0,0.2002);(295.0,0.2002);(296.0,0.1001);(298.0,0.3003);(299.0,0.3003);(300.0,0.1001);(301.0,0.2002);(304.0,0.2002);(305.0,0.4004);(306.0,0.2002);(309.0,0.700701);(310.0,0.3003);(313.0,0.3003);(316.0,0.3003);(319.0,0.3003);(320.0,0.1001);(322.0,0.3003);(323.0,0.1001);(326.0,0.2002);(327.0,0.2002);(328.0,0.2002);(329.0,0.2002);(331.0,0.2002);(332.0,0.3003);(333.0,0.1001);(334.0,0.1001);(335.0,0.4004);(338.0,0.1001);(340.0,0.4004);(343.0,0.2002);(345.0,0.4004);(346.0,0.2002);(349.0,0.1001);(350.0,0.2002);(352.0,0.2002);(353.0,0.700701);(356.0,0.3003);(357.0,0.3003);(359.0,0.500501);(361.0,0.2002);(363.0,0.3003);(364.0,0.2002);(373.0,0.1001);(376.0,0.1001);(378.0,0.1001);(380.0,0.2002);(381.0,0.1001);(382.0,0.3003);(383.0,0.1001);(384.0,0.1001);(388.0,0.1001);(390.0,0.3003);(392.0,0.3003);(395.0,0.800801);(399.0,0.500501);(402.0,0.3003);(404.0,0.1001);(405.0,0.600601);(406.0,0.1001);(407.0,0.700701);(409.0,0.2002);(410.0,0.1001);(411.0,0.600601);(413.0,0.2002);(418.0,0.2002);(422.0,0.3003);(424.0,0.1001);(425.0,0.500501);(426.0,0.3003);(427.0,0.1001);(428.0,0.3003);(429.0,0.1001);(430.0,0.4004);(431.0,0.2002);(432.0,0.2002);(437.0,0.1001);(438.0,0.4004);(440.0,0.600601);(441.0,0.3003);(442.0,0.1001);(446.0,0.4004);(449.0,0.600601);(452.0,0.2002);(453.0,0.1001);(455.0,0.1001);(459.0,0.1001);(461.0,0.3003);(466.0,0.3003);(470.0,0.1001);(471.0,0.2002);(472.0,0.600601);(474.0,0.2002);(477.0,0.1001);(479.0,0.1001);(480.0,0.2002);(481.0,0.1001);(482.0,0.3003);(485.0,0.500501);(486.0,0.600601);(488.0,0.4004);(490.0,0.500501);(491.0,0.3003);(492.0,0.1001);(493.0,0.3003);(494.0,0.1001);(495.0,0.4004);(498.0,0.4004);(500.0,0.3003)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(31.01783932,1.447804701);(39.02292522,3.412688236);(41.03857442,8.176594046);(43.01783932,2.115063866);(43.05422362,3.805881526);(45.03348852,1.495808276);(53.03857442,2.422614159);(55.05422362,3.610170743);(67.05422362,8.245998104);(69.03348852,3.003603253);(69.06987282,12.03139171);(70.04131312,1.535972262);(71.04913772,2.973551991);(72.05696232,1.20361457);(81.06987282,1.75598202);(83.04913772,2.421893915);(83.08552202,2.152215208);(84.05696232,1.502730188);(85.06478692,9.853762865);(109.1011712,5.653455247);(111.0804361,1.285287314);(111.1168204,2.412594516);(113.0960853,1.27104944);(123.1168204,2.127344634);(124.124645,1.425968768);(125.1324696,1.732579732);(136.124645,1.944939938);(137.1324696,2.525880081);(138.1039099,1.824795809);(139.1117345,3.239925743);(154.1352083,1.388837138)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(41.03857442,1.98931973);(43.05422362,1.171336228);(53.03857442,0.8378050397);(55.05422362,2.038707569);(59.03115062,1.071148973);(67.05422362,3.63540867);(68.06204822,0.8104443706);(69.06987282,4.0817679);(71.03115062,1.281302451);(73.04679982,6.910978058);(74.05462442,0.7606604135);(75.02606472,2.258891415);(75.06244902,1.343972273);(89.04171392,4.818299763);(91.05736312,1.722233501);(103.0573631,1.42235198);(109.1011712,1.894509703);(111.1168204,0.9939560235);(115.0573631,1.718342608);(117.0730123,1.612075657);(123.1168204,1.248277713);(137.1324696,2.682136542);(141.0730123,1.788618511);(143.0886615,1.912950572);(153.1273837,0.871454331);(155.0886615,1.349604948);(157.1043107,1.747878416);(185.1356091,0.8718839727);(210.1434337,1.141443195);(211.1512583,6.207735879);(212.153653,1.171938001)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(27.02292522,1.053494278);(31.01783932,1.088043712);(41.03857442,7.297210441);(43.01783932,1.577916825);(43.05422362,1.480497543);(45.03348852,1.110727795);(53.03857442,2.424967936);(55.05422362,2.862520175);(67.05422362,6.036933953);(69.03348852,2.126646499);(69.06987282,5.028924332);(70.04131312,1.087517145);(71.04913772,2.44493637);(81.06987282,1.243291041);(83.04913772,1.890865079);(83.08552202,1.523836723);(84.05696232,1.0639807);(85.06478692,6.976777069);(109.1011712,4.085588217);(111.0804361,0.9100242398);(111.1168204,1.708193543);(113.0960853,0.899943373);(122.1089958,0.986032708);(123.1168204,1.938476121);(124.124645,1.009631177);(125.1324696,1.226721478);(136.124645,1.377079249);(137.1324696,1.78840332);(138.1039099,1.292013389);(139.1117345,2.426662626);(154.1352083,0.9833408037)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(27.02292522,1.053494278);(31.01783932,1.088043712);(41.03857442,7.297210441);(43.01783932,1.577916825);(43.05422362,1.480497543);(45.03348852,1.110727795);(53.03857442,2.424967936);(55.05422362,2.862520175);(67.05422362,6.036933953);(69.03348852,2.126646499);(69.06987282,5.028924332);(70.04131312,1.087517145);(71.04913772,2.44493637);(81.06987282,1.243291041);(83.04913772,1.890865079);(83.08552202,1.523836723);(84.05696232,1.0639807);(85.06478692,6.976777069);(109.1011712,4.085588217);(111.0804361,0.9100242398);(111.1168204,1.708193543);(113.0960853,0.899943373);(122.1089958,0.986032708);(123.1168204,1.938476121);(124.124645,1.009631177);(125.1324696,1.226721478);(136.124645,1.377079249);(137.1324696,1.78840332);(138.1039099,1.292013389);(139.1117345,2.426662626);(154.1352083,0.9833408037)
LC-MS/MS	n/a	negative	low	View Spectrum	(89.3,3.68);(91.1,7.97);(105.1,88.35)
LC-MS/MS	QTOF	positive	low	View Spectrum	(57.07,0.84);(67.05,0.88);(69.07,0.78);(79.05,0.92);(81.07,51.78);(95.08,8.32);(136.02,0.95);(137.13,35.54)
LC-MS/MS	QTOF	positive	low	View Spectrum	(57.07,1.41);(67.05,1.1);(69.07,0.73);(79.05,1.03);(81.07,52.54);(95.08,9.88);(109.1,0.66);(137.13,32.65)
LC-MS/MS	QTOF	positive	low	View Spectrum	(43.05,0.57);(57.07,1.95);(67.05,1.4);(69.07,1.17);(79.05,1.37);(81.07,56.29);(95.08,13.63);(109.1,0.92);(137.13,22.69)
LC-MS/MS	QTOF	positive	low	View Spectrum	(41.04,0.71);(43.05,1.1);(55.05,0.7);(57.07,2.6);(67.05,2.16);(69.07,1.86);(79.05,2.37);(81.07,59.34);(95.08,17.37);(109.1,1.17);(137.13,10.62)
LC-MS/MS	QTOF	positive	low	View Spectrum	(41.04,2.21);(43.05,2.33);(53.04,1.1);(55.05,1.82);(57.07,2.73);(67.05,4.62);(69.07,2.59);(79.05,6.12);(81.07,55.35);(93.07,1.03);(95.08,17.2);(109.1,0.99);(137.13,1.91)
LC-MS/MS	QTOF	positive	low	View Spectrum	(41.04,3.23);(43.05,2.68);(53.04,1.64);(55.05,2.48);(57.07,2.43);(67.05,6.05);(69.07,2.84);(79.05,8.44);(81.07,52.3);(93.07,1.39);(95.08,14.85);(109.1,0.8);(137.13,0.86)
LC-MS/MS	QTOF	positive	low	View Spectrum	(41.04,5.4);(43.05,3.28);(53.04,2.7);(55.05,3.7);(57.07,1.89);(65.04,0.7);(67.05,7.76);(69.07,2.31);(77.04,1.0);(79.05,12.67);(81.07,45.18);(93.07,1.69);(95.08,11.13);(109.1,0.57)
LC-MS/MS	QTOF	positive	low	View Spectrum	(39.02,0.48);(41.04,7.99);(43.05,3.13);(53.04,4.12);(55.05,5.42);(57.07,1.33);(65.04,1.09);(66.04,0.59);(67.05,8.46);(69.07,1.8);(77.04,1.68);(79.05,15.42);(81.07,38.35);(91.05,0.63);(93.07,2.06);(95.08,7.44)
LC-MS/MS	QTOF	positive	low	View Spectrum	(39.02,0.63);(41.04,9.95);(43.05,3.2);(53.04,5.16);(55.05,6.32);(57.07,1.14);(65.04,1.35);(66.04,0.77);(67.05,8.47);(69.07,1.56);(77.04,2.16);(79.05,17.19);(81.07,33.23);(91.05,0.79);(93.07,2.04);(95.08,5.64);(107.08,0.38)
LC-MS/MS	QTOF	positive	low	View Spectrum	(39.02,0.86);(41.04,11.86);(43.05,2.99);(53.04,6.45);(55.05,7.06);(57.07,0.84);(65.04,1.71);(66.04,0.98);(67.05,8.85);(69.07,1.22);(77.04,2.8);(79.05,18.41);(80.06,0.35);(81.07,28.3);(91.05,1.07);(93.07,1.94);(95.08,3.99);(107.08,0.31)
LC-MS/MS	QTOF	positive	low	View Spectrum	(39.02,1.39);(41.04,15.5);(43.05,3.08);(51.02,0.34);(53.04,8.16);(55.05,8.14);(57.07,0.52);(65.04,2.07);(66.04,1.16);(67.05,8.37);(69.07,0.86);(77.04,4.17);(79.05,18.58);(80.06,0.37);(81.07,21.5);(91.05,1.33);(93.07,1.76);(95.08,2.43);(107.08,0.28)
LC-MS/MS	QTOF	positive	low	View Spectrum	(39.02,2.32);(41.04,18.82);(43.05,2.96);(51.02,0.59);(53.04,9.2);(55.05,8.82);(57.07,0.33);(65.04,2.4);(66.04,1.52);(67.05,7.33);(69.07,0.61);(77.04,6.07);(79.05,18.32);(80.06,0.38);(81.07,15.55);(91.05,1.68);(93.07,1.44);(95.08,1.42);(107.08,0.25)
LC-MS/MS	QTOF	positive	low	View Spectrum	(29.04,0.22);(39.02,2.84);(41.04,20.97);(43.05,2.99);(51.02,0.82);(53.04,10.05);(55.05,8.54);(57.07,0.29);(65.04,2.84);(66.04,1.72);(67.05,6.76);(69.07,0.46);(77.04,7.26);(79.05,16.99);(80.06,0.45);(81.07,12.48);(91.05,2.05);(93.07,1.38);(95.08,0.89)
LC-MS/MS	QTOF	positive	low	View Spectrum	(29.04,0.25);(39.02,5.97);(41.04,24.51);(43.05,2.6);(51.02,1.85);(53.04,11.15);(55.05,8.38);(65.04,3.52);(66.04,2.2);(67.05,5.16);(77.04,10.14);(79.05,13.6);(80.06,0.41);(81.07,6.44);(91.05,2.37);(93.07,1.0);(95.08,0.45)
LC-MS/MS	QTOF	positive	low	View Spectrum	(39.02,9.35);(41.04,26.4);(43.05,1.85);(51.02,3.99);(53.04,11.2);(55.05,6.92);(65.04,3.73);(66.04,2.42);(67.05,3.25);(77.04,12.79);(78.04,0.31);(79.05,10.47);(80.06,0.35);(81.07,3.62);(91.05,2.79);(93.07,0.58)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(81.0694,5.59);(95.085,4.51);(136.1198,1.34);(137.0957,1.33);(137.132,87.22)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(81.0694,8.81);(95.085,8.24);(109.1007,0.83);(136.1198,1.21);(137.0957,1.41);(137.132,79.5)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(57.0695,1.15);(81.0694,12.17);(95.085,13.51);(109.1008,1.44);(136.1198,1.12);(137.0957,1.53);(137.132,69.09)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(57.0695,1.87);(69.0694,0.72);(81.0694,16.21);(95.085,19.68);(109.1007,2.15);(136.1197,1.05);(137.0957,1.42);(137.132,56.9)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(57.0695,2.5);(67.0538,0.84);(69.0694,1.05);(81.0694,19.28);(95.085,26.59);(109.1007,2.86);(136.1197,0.84);(137.0957,1.61);(137.132,44.43)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(57.0695,3.01);(67.0538,1.24);(69.0694,1.51);(79.0537,0.34);(81.0694,21.59);(93.0694,0.39);(95.085,33.17);(109.1007,3.54);(136.1197,0.68);(137.0957,1.37);(137.132,33.17)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(55.0538,0.39);(57.0695,3.36);(67.0538,1.94);(69.0694,1.96);(79.0537,0.61);(81.0694,23.39);(93.0694,0.57);(95.085,38.24);(109.1007,3.9);(136.1196,0.49);(137.0957,1.31);(137.132,23.85)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(55.0539,0.93);(57.0695,3.97);(67.0538,4.51);(69.0694,2.8);(79.0537,1.27);(81.0694,25.2);(93.0694,1.4);(95.085,43.35);(108.0929,0.55);(109.1007,4.31);(137.0957,0.92);(137.132,10.78)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(55.0538,2.46);(57.0695,3.26);(67.0538,11.36);(69.0694,3.13);(79.0537,3.39);(81.0694,23.82);(91.0537,0.48);(93.0694,3.63);(95.085,40.08);(107.0851,0.71);(108.0929,0.86);(109.1007,3.21);(122.0722,0.42);(137.0956,0.47);(137.132,2.72)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(53.0382,1.07);(55.0539,4.97);(57.0695,2.35);(65.0382,0.86);(67.0538,18.71);(69.0694,2.76);(77.0381,0.38);(79.0537,6.45);(80.0616,0.45);(81.0694,20.04);(91.0537,1.15);(92.0571,0.36);(93.0694,6.12);(95.085,28.6);(105.0443,0.7);(107.0851,1.32);(108.0929,0.88);(109.1007,1.82);(122.0722,0.45);(137.1321,0.57)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(53.0382,2.4);(55.0538,8.72);(57.0695,1.2);(65.0381,2.22);(66.046,0.51);(67.0538,22.74);(69.0694,1.72);(77.0381,1.23);(79.0537,10.41);(80.0615,0.95);(81.0694,14.35);(91.0537,2.89);(92.0571,0.52);(93.0694,8.63);(94.0646,0.26);(95.0487,0.46);(95.085,14.51);(105.0443,2.14);(105.0695,0.33);(107.0851,1.84);(108.0929,0.55);(109.1007,0.67);(121.0643,0.46);(122.0721,0.29)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(51.0226,0.51);(53.0382,3.73);(55.0538,12.09);(57.0695,0.54);(65.0381,3.73);(66.046,0.95);(67.0538,21.11);(69.0694,1.08);(77.0381,3.22);(79.0537,12.62);(80.0615,1.15);(81.0694,8.91);(91.0537,5.83);(92.0571,0.47);(93.0694,8.19);(95.0487,1.17);(95.085,5.89);(105.0443,5.62);(105.0694,0.75);(107.0851,1.79);(121.0642,0.65)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(50.0147,0.9);(51.0226,1.99);(53.0382,5.0);(55.0539,10.01);(65.0381,6.55);(66.046,1.46);(67.0538,12.81);(77.0381,8.51);(78.0458,0.39);(79.0537,12.39);(80.0616,1.16);(81.0694,3.13);(91.0537,11.12);(92.0571,0.2);(93.0694,4.71);(95.0487,2.54);(95.085,1.17);(105.0443,13.71);(105.0694,1.05);(106.0476,0.15);(107.085,0.76);(121.0643,0.29)
LC-MS/MS	n/a	positive	low	View Spectrum	(67.0538,0.77);(81.0694,39.67);(95.0851,52.23);(108.0885,0.67);(109.1008,6.65)
LC-MS/MS	n/a	positive	low	View Spectrum	(67.0,98.79);(67.8,1.21)
LC-MS/MS	n/a	positive	low	View Spectrum	(67.0,74.57);(80.0,2.51);(81.1,22.92)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(41.03912516,0.3808131165);(43.01838972,0.4294975113);(43.05477522,0.4743783814);(45.03403978,1.049865499);(53.03912516,0.6289671734);(55.05477522,0.4461194455);(57.07042529,0.6055341621);(67.05477522,1.169565122);(69.03403978,0.3867571617);(69.07042529,1.998645293);(71.04968984,0.6472327345);(71.08607535,0.4096068191);(81.07042529,1.047901508);(83.08607535,0.8676977074);(85.06533991,0.931592704);(85.10172542,0.3996569255);(93.07042529,0.9164846791);(95.08607535,0.947894521);(97.10172542,0.6995347766);(99.08098997,0.8953959974);(109.1017254,5.393234443);(111.08099,2.985663192);(111.1173755,4.390658291);(113.09664,2.73577729);(113.1330255,0.82303041);(115.1122901,0.7155708907);(121.1017254,0.4617054837);(123.1173755,2.136950214);(125.1330255,0.756330495);(137.1330255,32.67923739);(155.1435902,31.58870066)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(41.03912516,1.643712801);(43.01838972,1.688707245);(45.03403978,1.241253669);(51.0234751,2.505251704);(53.03912516,2.17764267);(55.05477522,1.133262111);(57.07042529,1.832155707);(67.05477522,4.93704637);(69.03403978,1.541077805);(69.07042529,7.007097784);(71.04968984,0.9654825896);(79.05477522,2.180773181);(81.07042529,5.607819518);(83.04968984,1.862513285);(83.08607535,3.093688915);(85.06533991,2.525236371);(93.07042529,1.920138815);(95.08607535,1.067960851);(97.10172542,1.201721412);(99.08098997,2.294646833);(109.1017254,7.020773227);(111.08099,1.353563162);(111.1173755,1.883007748);(113.09664,1.044142501);(113.1330255,1.524618134);(115.1122901,1.543426826);(121.1017254,1.450642542);(123.1173755,1.920117037);(125.1330255,1.052018757);(137.1330255,22.88742961);(155.1435902,9.893070824)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(41.03912516,6.673005423);(43.01838972,0.4632504014);(43.05477522,1.230232659);(51.0234751,8.26742758);(53.03912516,13.87415993);(55.05477522,6.237884309);(57.07042529,3.187111883);(59.08607535,0.5461566906);(65.03912516,0.6076419294);(67.01838972,0.5637860952);(67.05477522,14.52379137);(69.03403978,2.58911239);(69.07042529,9.662033743);(71.04968984,1.343667097);(71.08607535,1.24302873);(73.10172542,0.4600220673);(79.05477522,2.460323508);(81.07042529,5.549516995);(83.04968984,1.709960456);(83.08607535,2.216026785);(85.06533991,1.0723961);(85.10172542,0.6465698211);(93.07042529,2.342646543);(95.08607535,1.822807498);(99.08098997,0.4958221826);(107.0860754,1.293529844);(109.1017254,2.313835373);(111.1173755,1.253964183);(121.1017254,3.044360241);(123.1173755,0.7264388369);(137.1330255,1.579489337)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(17.00273965,1.019426096);(29.00273965,0.1382328294);(31.01838972,0.1393910306);(39.0234751,0.0188152254);(41.00273965,0.0440305355);(41.03912516,0.0690462204);(43.01838972,0.2070363591);(45.03403978,0.1109846797);(53.03912516,0.0243841559);(55.05477522,0.1078152977);(67.05477522,0.0508186419);(69.03403978,0.0252552139);(69.07042529,0.0826514332);(71.04968984,0.080397186);(81.07042529,0.0791264739);(83.08607535,0.0487678353);(85.06533991,0.0638724457);(95.08607535,0.0192337074);(97.06533991,0.0217430246);(107.0860754,0.4544837164);(109.0653399,0.1875992715);(109.1017254,0.4633956232);(111.08099,0.2381143371);(111.1173755,0.2591397571);(113.09664,0.3121721954);(119.0860754,0.0789790434);(121.1017254,1.003819158);(123.1173755,23.02873402);(135.1173755,8.979720463);(137.09664,0.1446392607);(153.1279402,62.49817477)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(17.00273965,2.050030462);(29.00273965,0.2899379955);(31.01838972,0.1874293078);(39.0234751,0.1335348355);(41.00273965,0.8928031724);(41.03912516,0.2161700578);(43.01838972,1.5044577);(45.03403978,0.7708131233);(55.05477522,0.5447639042);(67.05477522,0.3788638832);(69.07042529,0.3098516643);(71.04968984,0.1307190148);(79.05477522,0.1062749435);(81.07042529,0.5906477884);(83.04968984,0.1014379664);(83.08607535,0.2178175756);(85.06533991,0.1760863399);(93.07042529,0.1052938862);(95.08607535,0.1284140621);(107.0860754,0.8685895369);(109.0653399,0.3623273552);(109.1017254,1.189831948);(111.08099,0.8740518184);(111.1173755,1.016486955);(113.09664,0.9123419764);(119.0860754,0.2152597349);(121.1017254,2.560544932);(123.1173755,37.21265812);(135.1173755,14.44194015);(137.09664,0.2709024542);(153.1279402,31.23971734)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(17.00273965,1.20064667);(29.00273965,1.682562479);(41.00273965,3.954958354);(41.03912516,1.295652486);(43.01838972,8.729368677);(45.03403978,2.817501033);(51.0234751,0.9232032147);(53.03912516,2.159470408);(55.05477522,6.980882424);(65.03912516,2.007784158);(67.05477522,5.255691251);(69.07042529,1.771766001);(79.05477522,1.518512632);(81.03403978,1.415074131);(81.07042529,1.655305073);(83.04968984,0.8556463835);(83.08607535,1.288080353);(85.06533991,1.115524479);(93.07042529,1.896793382);(95.08607535,3.036859448);(105.0704253,1.418518618);(107.0860754,8.432331968);(109.1017254,4.246324679);(111.1173755,3.692806694);(119.0860754,5.665521366);(121.0653399,1.146390281);(121.1017254,2.593513928);(123.1173755,8.980881154);(135.1173755,6.167667474);(137.09664,3.249936974);(153.1279402,2.844823826)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(55.05423,50.91);(55.05423,50.91);(67.05423,18.47);(67.05423,18.47);(69.06988,52.59);(69.06988,52.59);(81.06988,100.0);(81.06988,100.0);(83.08553,28.03);(99.08044,14.6);(109.10118,10.66);(111.11683,31.92);(137.13248,11.68)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(39.02293,12.86);(41.03858,57.62);(43.05423,12.43);(55.05423,74.37);(55.05423,74.37);(67.05423,26.68);(67.05423,26.68);(69.06988,52.61);(69.06988,52.61);(79.05423,12.77);(79.05423,12.77);(81.06988,100.0);(81.06988,100.0);(83.08553,73.74);(95.08553,20.54);(95.08553,20.54);(95.08553,20.54)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(39.02293,50.51);(41.03858,100.0);(43.05423,25.47);(55.05423,42.33);(55.05423,42.33);(67.05423,55.79);(67.05423,55.79);(69.06988,35.2);(69.06988,35.2);(79.05423,35.69);(79.05423,35.69);(81.06988,29.06);(81.06988,29.06);(93.06988,28.35);(93.06988,28.35);(93.06988,28.35)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(135.11792,19.45);(153.12849,100.0)
Predicted LC-MS/MS	Not Available	Negative	medium	View Spectrum	(107.08662,51.63);(109.10227,23.25);(121.10227,84.62);(123.11792,100.0);(135.11792,48.99);(153.12849,67.84)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(43.01894,40.01);(51.02402,15.42);(63.02402,91.13);(65.00329,23.68);(65.03967,100.0);(65.03967,100.0);(67.01894,29.75);(67.05532,39.79);(67.05532,39.79);(69.03459,20.77);(69.07097,14.44);(69.07097,14.44);(79.05532,79.79);(79.05532,79.79);(81.07097,22.6);(93.07097,14.6);(93.07097,14.6);(93.07097,14.6);(95.08662,56.13);(95.08662,56.13);(95.08662,56.13);(105.07097,18.0);(107.08662,13.95);(109.10227,27.16);(111.11792,22.28);(119.08662,20.69);(119.08662,20.69);(119.08662,20.69)

Food Sources

Name	Group
Grape	Fruit, Berries	Publications	Show
Grape wine	Beverages, Alcoholic	Publications	Show
Lichee	Fruit, Tropical fruits	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
Geraniol	8-carboxygeraniol	Not Available	Not Available	Not Available	Not Available	Not Available	Not Available	C₁₀H₁₆O₃	184.109944375
Geraniol	Hildebrand's acids	Not Available	Not Available	Not Available	Not Available	Not Available	Not Available	C₁₀H₁₄O₄	198.089208931
Geraniol	3-hydroxycitronelic acid	Not Available	Not Available	Not Available	Not Available	Not Available	Not Available	C₁₀H₁₈O₃	186.12559444
Geraniol	Geranic acid	Not Available	Not Available	Not Available	Not Available	Not Available	Not Available	C₁₀H₁₆O₂	168.115029755
Geraniol	8-hydroxygeraniol	Not Available	Not Available	Not Available	Not Available	Not Available	Not Available	C₁₀H₁₈O₂	170.13067982

Inter-Individual Variations in Metabolism

	Food Phytochemical		Metabolite	Effect	Value

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Showing entry for Geraniol