PhytoHub: Showing entry for p-mentha-1,3,5-trien-7-ol

p-mentha-1,3,5-trien-7-ol

Identification

PhytoHub ID

PHUB000980

Name

p-mentha-1,3,5-trien-7-ol

Systematic Name

4-Isopropylbenzyl alcohol

Synonyms

Cumic alcohol
Cuminol

CAS Number

Not Available

Average Mass

150.221

Monoisotopic Mass

150.104465071

Chemical Formula

C₁₀H₁₄O

IUPAC Name

[4-(propan-2-yl)phenyl]methanol

InChI Key

OIGWAXDAPKFNCQ-UHFFFAOYSA-N

InChI Identifier

InChI=1S/C10H14O/c1-8(2)10-5-3-9(7-11)4-6-10/h3-6,8,11H,7H2,1-2H3

SMILES

CC(C)C1=CC=C(CO)C=C1

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 6.51e-01 g/l
LogS (ALOGPS): -2.36
LogP (ALOGPS): 2.63
Hydrogen Acceptors: 1
Hydrogen Donors: 1
Rotatable Bond Count: 2
Polar Surface Area: 20.23
Refractivity: 47.0647
Polarizability: 17.95026483725292
Formal Charge: 0
Physiological Charge: 0
pKa (strongest basic): -2.7770259982345573
pKa (strongest acidic): 15.049780525298225
Number of Rings: 1
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: No
Veber's Rule: Yes
MDDR-like Rule: No

External Links

ChEBI: 27628
PubChem: 325
Chemistry Dashboard: DTXSID0021626
KNApSAcK: C00032864
MetaboLights: MTBLC27628
FooDB (Compounds): FDB008492
PeakForestCompound: 000735

Taxonomy as Metabolite

Family: Terpenoid metabolites
Class: Monoterpenoid metabolites
Sub-class: Not Available

Taxonomy of its Food Phytochemical Precursor(s)

Food Phytochemical	Family	Class	Sub-class
Cuminaldehyde	Terpenoids	Monoterpenoids	Not Available	Show Food Phytochemical

Classyfire Taxonomy

Kingdom Name: Organic compounds
Class: Prenol lipids
Super-class: Lipids and lipid-like molecules
Sub-class: Monoterpenoids
Direct Parent Name: Aromatic monoterpenoids
Alternative Parent Names: ["Aromatic alcohols", "Benzyl alcohols", "Cumenes", "Hydrocarbon derivatives", "Monocyclic monoterpenoids", "Phenylpropanes", "Primary alcohols"]
External Descriptor Annotations: ["Cyclic monoterpenes", "a small molecule", "benzyl alcohols"]
Substituent Names: ["Alcohol", "Aromatic alcohol", "Aromatic homomonocyclic compound", "Aromatic monoterpenoid", "Benzenoid", "Benzyl alcohol", "Cumene", "Hydrocarbon derivative", "Monocyclic benzene moiety", "Monocyclic monoterpenoid", "Organic oxygen compound", "Organooxygen compound", "P-cymene", "Phenylpropane", "Primary alcohol"]

Spectra from Phytohub

Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

GC-MS	EI-B	positive	Not Available	View Spectrum	(29.0,4.06);(31.0,4.18);(41.0,7.6);(43.0,19.44);(58.0,1.02);(59.0,1.98);(77.0,10.58);(79.0,68.82);(80.0,3.53);(91.0,37.82);(92.0,5.14);(93.0,4.1);(103.0,5.36);(105.0,61.15);(106.0,5.42);(107.0,77.68);(108.0,7.28);(115.0,3.22);(116.0,1.01);(117.0,22.34);(118.0,3.02);(119.0,60.75);(120.0,9.48);(121.0,4.66);(132.0,2.64);(133.0,6.12);(134.0,2.47);(135.0,99.99);(136.0,23.25);(149.0,1.0);(150.0,75.36);(151.0,13.02)
GC-MS	EI-B	positive	Not Available	View Spectrum	(15.0,1.39);(18.0,2.32);(27.0,9.06);(28.0,1.94);(29.0,4.58);(31.0,8.05);(39.0,11.72);(40.0,1.09);(41.0,11.44);(43.0,8.6);(50.0,3.73);(51.0,12.33);(52.0,2.44);(53.0,3.06);(55.0,1.22);(60.0,2.03);(62.0,1.61);(63.0,5.77);(64.0,1.54);(65.0,7.22);(66.0,1.66);(67.0,1.87);(74.0,1.54);(75.0,1.81);(76.0,1.68);(77.0,24.64);(78.0,7.64);(79.0,39.82);(80.0,2.29);(89.0,3.02);(91.0,31.35);(92.0,3.08);(93.0,1.79);(102.0,1.97);(103.0,9.03);(104.0,2.52);(105.0,44.15);(106.0,3.52);(107.0,35.61);(108.0,2.5);(115.0,7.11);(116.0,1.6);(117.0,11.8);(118.0,2.63);(119.0,26.01);(120.0,3.08);(121.0,1.75);(132.0,1.34);(133.0,2.66);(134.0,1.44);(135.0,99.99);(136.0,9.93);(149.0,1.49);(150.0,48.05);(151.0,4.52)
GC-MS	GC-EI-TOF	positive	Not Available	View Spectrum	(87.0,0.500501);(89.0,9.209209);(90.0,1.401401);(91.0,46.846847);(92.0,4.604605);(93.0,2.102102);(95.0,0.1001);(96.0,16.316316);(97.0,0.700701);(100.0,0.600601);(102.0,0.2002);(103.0,5.505506);(104.0,1.601602);(105.0,33.733734);(115.0,16.716717);(116.0,1.601602);(117.0,32.532533);(118.0,9.009009);(119.0,3.003003);(130.0,0.3003);(131.0,19.119119);(132.0,19.419419);(133.0,100.0);(134.0,7.007007);(135.0,0.1001);(139.0,0.1001);(144.0,0.600601);(147.0,0.700701);(149.0,0.1001);(165.0,8.308308);(167.0,0.1001);(170.0,0.500501);(173.0,0.3003);(175.0,0.1001);(177.0,11.711712);(178.0,1.401401);(179.0,31.031031);(180.0,3.003003);(186.0,0.3003);(188.0,0.1001);(190.0,0.1001);(191.0,0.1001);(193.0,0.1001);(198.0,0.3003);(207.0,22.622623);(208.0,3.803804);(209.0,0.3003);(222.0,1.401401);(225.0,0.2002);(234.0,0.1001);(254.0,0.600601);(260.0,0.1001);(271.0,0.3003);(279.0,0.2002);(288.0,0.600601);(299.0,0.700701);(321.0,0.600601);(324.0,0.1001);(325.0,0.700701);(340.0,0.3003);(342.0,0.1001);(345.0,0.500501);(356.0,0.3003);(359.0,0.1001);(361.0,0.1001);(365.0,0.600601);(378.0,0.2002);(382.0,0.1001);(403.0,0.3003);(409.0,0.1001);(413.0,0.2002);(420.0,0.1001);(427.0,0.1001);(448.0,0.2002);(451.0,0.3003);(461.0,0.2002);(474.0,0.500501);(479.0,0.2002);(489.0,0.1001);(495.0,0.3003);(496.0,0.500501)
GC-MS	EI-B	positive	Not Available	View Spectrum	(29.0,4.06);(31.0,4.18);(41.0,7.6);(43.0,19.44);(58.0,1.02);(59.0,1.98);(77.0,10.58);(79.0,68.82);(80.0,3.53);(91.0,37.82);(92.0,5.14);(93.0,4.1);(103.0,5.36);(105.0,61.15);(106.0,5.42);(107.0,77.68);(108.0,7.28);(115.0,3.22);(116.0,1.01);(117.0,22.34);(118.0,3.02);(119.0,60.75);(120.0,9.48);(121.0,4.66);(132.0,2.64);(133.0,6.12);(134.0,2.47);(135.0,99.99);(136.0,23.25);(149.0,1.0);(150.0,75.36);(151.0,13.02)
GC-MS	EI-B	positive	Not Available	View Spectrum	(15.0,1.39);(18.0,2.32);(27.0,9.06);(28.0,1.94);(29.0,4.58);(31.0,8.05);(39.0,11.72);(40.0,1.09);(41.0,11.44);(43.0,8.6);(50.0,3.73);(51.0,12.33);(52.0,2.44);(53.0,3.06);(55.0,1.22);(60.0,2.03);(62.0,1.61);(63.0,5.77);(64.0,1.54);(65.0,7.22);(66.0,1.66);(67.0,1.87);(74.0,1.54);(75.0,1.81);(76.0,1.68);(77.0,24.64);(78.0,7.64);(79.0,39.82);(80.0,2.29);(89.0,3.02);(91.0,31.35);(92.0,3.08);(93.0,1.79);(102.0,1.97);(103.0,9.03);(104.0,2.52);(105.0,44.15);(106.0,3.52);(107.0,35.61);(108.0,2.5);(115.0,7.11);(116.0,1.6);(117.0,11.8);(118.0,2.63);(119.0,26.01);(120.0,3.08);(121.0,1.75);(132.0,1.34);(133.0,2.66);(134.0,1.44);(135.0,99.99);(136.0,9.93);(149.0,1.49);(150.0,48.05);(151.0,4.52)
GC-MS	GC-EI-TOF	positive	Not Available	View Spectrum	(87.0,0.500501);(89.0,9.209209);(90.0,1.401401);(91.0,46.846847);(92.0,4.604605);(93.0,2.102102);(95.0,0.1001);(96.0,16.316316);(97.0,0.700701);(100.0,0.600601);(102.0,0.2002);(103.0,5.505506);(104.0,1.601602);(105.0,33.733734);(115.0,16.716717);(116.0,1.601602);(117.0,32.532533);(118.0,9.009009);(119.0,3.003003);(130.0,0.3003);(131.0,19.119119);(132.0,19.419419);(133.0,100.0);(134.0,7.007007);(135.0,0.1001);(139.0,0.1001);(144.0,0.600601);(147.0,0.700701);(149.0,0.1001);(165.0,8.308308);(167.0,0.1001);(170.0,0.500501);(173.0,0.3003);(175.0,0.1001);(177.0,11.711712);(178.0,1.401401);(179.0,31.031031);(180.0,3.003003);(186.0,0.3003);(188.0,0.1001);(190.0,0.1001);(191.0,0.1001);(193.0,0.1001);(198.0,0.3003);(207.0,22.622623);(208.0,3.803804);(209.0,0.3003);(222.0,1.401401);(225.0,0.2002);(234.0,0.1001);(254.0,0.600601);(260.0,0.1001);(271.0,0.3003);(279.0,0.2002);(288.0,0.600601);(299.0,0.700701);(321.0,0.600601);(324.0,0.1001);(325.0,0.700701);(340.0,0.3003);(342.0,0.1001);(345.0,0.500501);(356.0,0.3003);(359.0,0.1001);(361.0,0.1001);(365.0,0.600601);(378.0,0.2002);(382.0,0.1001);(403.0,0.3003);(409.0,0.1001);(413.0,0.2002);(420.0,0.1001);(427.0,0.1001);(448.0,0.2002);(451.0,0.3003);(461.0,0.2002);(474.0,0.500501);(479.0,0.2002);(489.0,0.1001);(495.0,0.3003);(496.0,0.500501)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,1.516880331);(31.01783932,1.316730011);(39.02292522,2.163008863);(41.03857442,1.434153978);(43.05422362,4.194395241);(63.02292522,1.374492137);(67.01783932,1.554976766);(79.05422362,2.553792541);(81.06987282,1.989851004);(91.05422362,2.867871514);(93.03348852,1.736353142);(103.0542236,3.627337208);(105.0698728,6.972983877);(106.0413131,2.112899666);(107.0491377,5.597744694);(107.085522,3.529441006);(108.0569623,3.898981382);(109.0647869,2.01074601);(110.0726115,1.426845621);(117.0698728,4.229874666);(118.0776974,2.918184274);(119.085522,5.224823165);(120.0933466,3.725111147);(121.1011712,2.120177334);(122.1089958,1.397918103);(132.0933466,3.614755133);(133.1011712,4.216012415);(134.0726115,2.47179437);(135.0804361,11.08517318);(149.0960853,1.866717892);(150.1039099,5.24997333)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,0.7876223876);(43.05422362,1.099364178);(59.03115062,1.923430464);(71.03115062,1.957312294);(73.04679982,10.8334151);(74.04796012,0.9269745574);(74.05462442,1.082409842);(75.02606472,1.57449434);(75.06244902,2.314112321);(79.05422362,2.460797084);(81.06987282,0.9427329931);(89.04171392,3.535199197);(91.05422362,1.746461341);(103.0573631,1.325357289);(105.0698728,3.178559736);(117.0698728,1.710510111);(119.085522,1.271171345);(132.0933466,0.8955535694);(133.1011712,5.948362828);(135.0804361,1.13615689);(149.0960853,1.726933661);(150.1039099,0.808025182);(151.1117345,0.8542213687);(165.0730123,1.840239044);(179.0886615,1.806110974);(180.0964861,0.9160210574);(206.1121353,1.525266847);(207.1199599,11.42538596);(208.1223422,2.150104706);(221.1356091,0.7228821821);(222.1434337,1.470476604)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(25.00727602,0.7607329834);(27.02292522,0.9795840351);(31.01783932,0.9334876487);(39.02292522,1.335699783);(43.05422362,1.779778212);(63.02292522,0.9706772264);(67.01783932,1.100411867);(69.03348852,0.7983108681);(79.05422362,1.802001483);(81.06987282,1.405135892);(91.05422362,1.62008493);(93.03348852,1.228698164);(103.0542236,2.570584122);(105.0698728,4.947576528);(106.0413131,0.8583956319);(107.0491377,3.272763521);(107.085522,2.497125043);(108.0569623,1.665363226);(117.0698728,3.054655396);(118.0776974,2.06250338);(119.085522,3.683896128);(120.0933466,2.63282014);(121.1011712,1.494885631);(122.1089958,0.9880153343);(132.0933466,2.554823129);(133.1011712,3.300982705);(134.0726115,1.930334267);(135.0804361,8.011971975);(136.0838416,0.8233935724);(149.0960853,1.316177524);(150.1039099,3.838910687)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(25.00727602,0.7607329834);(27.02292522,0.9795840351);(31.01783932,0.9334876487);(39.02292522,1.335699783);(43.05422362,1.779778212);(63.02292522,0.9706772264);(67.01783932,1.100411867);(69.03348852,0.7983108681);(79.05422362,1.802001483);(81.06987282,1.405135892);(91.05422362,1.62008493);(93.03348852,1.228698164);(103.0542236,2.570584122);(105.0698728,4.947576528);(106.0413131,0.8583956319);(107.0491377,3.272763521);(107.085522,2.497125043);(108.0569623,1.665363226);(117.0698728,3.054655396);(118.0776974,2.06250338);(119.085522,3.683896128);(120.0933466,2.63282014);(121.1011712,1.494885631);(122.1089958,0.9880153343);(132.0933466,2.554823129);(133.1011712,3.300982705);(134.0726115,1.930334267);(135.0804361,8.011971975);(136.0838416,0.8233935724);(149.0960853,1.316177524);(150.1039099,3.838910687)
LC-MS/MS	NA	positive	Not Available	View Spectrum	(79.0544,1.7);(89.002,1.6);(91.0543,6.67);(93.07,1.73);(105.0699,23.53);(115.0544,1.91);(117.0698,1.75);(118.0778,2.32);(131.0856,4.57);(133.1012,100.0)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(91.0539,1.1);(105.0696,9.18);(133.101,89.72)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(91.0539,1.99);(105.0696,15.24);(131.0855,1.46);(133.101,81.31)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(91.0539,3.09);(93.0696,0.89);(105.0696,22.1);(118.0775,0.83);(131.0854,2.25);(133.101,70.85)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(91.0539,4.45);(93.0696,1.26);(105.0696,29.79);(118.0775,1.56);(131.0854,3.17);(132.0887,0.6);(133.101,59.17)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(91.0539,6.08);(93.0695,1.74);(105.0695,37.21);(117.0696,0.96);(118.0774,2.79);(131.0853,3.96);(132.0887,0.53);(133.1009,46.71)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(55.054,0.58);(79.0539,0.68);(91.0539,7.63);(93.0696,2.0);(105.0696,41.82);(115.054,0.63);(117.0697,1.43);(118.0775,4.08);(131.0854,4.66);(132.0888,0.54);(133.101,35.93)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(55.054,0.87);(79.054,1.79);(91.0539,10.67);(93.0696,2.49);(103.054,1.02);(105.0696,47.09);(115.054,1.52);(117.0696,3.54);(118.0775,7.4);(131.0854,4.65);(133.101,18.97)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(55.054,1.03);(77.0383,1.22);(79.0539,4.44);(91.0539,13.76);(93.0696,2.12);(95.0489,0.48);(103.054,2.96);(105.0445,1.13);(105.0696,39.9);(107.0852,0.42);(115.054,2.83);(116.0618,0.73);(117.0696,10.1);(118.0775,9.53);(131.0853,3.33);(133.101,6.02)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(55.054,0.9);(65.0383,0.94);(67.054,0.37);(77.0383,2.86);(79.0539,6.92);(91.0539,15.77);(92.0573,0.31);(92.0617,0.31);(93.0696,1.41);(95.0488,1.2);(103.054,4.95);(104.0618,0.42);(105.0445,2.46);(105.0696,25.88);(107.0852,0.26);(115.054,3.98);(116.0618,1.02);(117.0696,19.13);(118.0774,7.34);(129.0697,0.3);(131.0853,1.59);(133.101,1.65)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(51.0227,0.37);(53.0383,0.38);(55.054,0.58);(65.0383,2.45);(67.054,0.32);(77.0383,5.54);(78.0461,0.64);(79.0539,7.38);(90.0461,0.33);(91.0539,18.26);(92.0573,0.32);(92.0617,0.35);(93.0696,0.62);(95.0488,2.22);(103.0539,6.63);(104.0618,0.34);(105.0445,4.41);(105.0696,11.06);(115.054,7.28);(116.0618,1.18);(117.0696,25.36);(118.0774,3.18);(131.0853,0.49);(133.101,0.29)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(51.0227,1.07);(53.0384,0.52);(55.054,0.33);(65.0383,4.52);(67.054,0.29);(77.0383,7.34);(78.0461,1.02);(79.0539,5.5);(89.0382,0.81);(90.0461,0.61);(91.0539,22.29);(92.0573,0.27);(92.0617,0.29);(95.0488,2.8);(102.0462,0.38);(103.0539,6.06);(104.0618,0.24);(105.0444,5.85);(105.0696,4.15);(115.054,12.37);(116.0618,1.19);(117.0696,21.15);(118.0774,0.95)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(51.0227,3.14);(53.0384,0.63);(63.0227,0.85);(65.0383,8.56);(77.0383,8.72);(78.0461,1.4);(79.0539,2.55);(89.0383,2.59);(90.0461,0.62);(91.0517,0.33);(91.0539,28.79);(95.0489,3.06);(102.0462,0.72);(103.054,3.66);(105.0445,6.43);(105.0696,0.73);(115.054,16.96);(116.0619,1.16);(117.0697,9.1)
LC-MS/MS	n/a	positive	low	View Spectrum	(91.0539,9.41);(93.0696,2.33);(105.0696,88.26)
LC-MS/MS	n/a	positive	low	View Spectrum	(79.1,100.0)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(77.0383,3.41);(79.0539,11.32);(95.0488,1.39);(103.054,8.04);(104.0574,2.68);(105.0445,2.96);(105.0696,68.69);(106.0728,1.51)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(77.0383,8.52);(78.0417,0.61);(79.0539,18.31);(95.0489,3.41);(103.054,12.64);(104.0574,1.92);(105.0445,7.41);(105.0696,45.49);(106.0477,0.55);(106.0729,1.15)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(51.0227,0.79);(53.0384,0.74);(65.0383,0.76);(77.0383,15.29);(78.0417,1.0);(79.0539,20.25);(80.0573,0.37);(95.0489,5.81);(96.0522,0.41);(103.054,13.94);(104.0573,1.35);(104.0618,0.31);(105.0445,12.46);(105.0696,25.03);(106.0478,0.86);(106.0729,0.63)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(51.0227,2.95);(53.0383,1.32);(65.0383,1.78);(66.0461,0.35);(77.0383,23.95);(78.0416,1.4);(78.0461,0.37);(79.0539,17.03);(80.0573,0.25);(95.0488,8.44);(96.0522,0.52);(102.0461,0.3);(103.054,11.27);(104.0574,0.72);(104.0618,0.35);(105.0444,18.12);(105.0696,9.76);(106.0478,1.1)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(50.0149,0.35);(51.0227,7.64);(52.0261,0.47);(53.0384,1.89);(65.0383,2.76);(66.0462,0.63);(77.0383,28.84);(78.0416,1.56);(78.0461,0.72);(79.0539,11.25);(89.0382,0.3);(95.0488,9.52);(96.0522,0.51);(102.0461,0.37);(103.0539,7.24);(104.0573,0.34);(104.0618,0.35);(105.0444,20.59);(105.0696,3.55);(106.0478,1.1)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(50.0149,1.19);(51.0217,0.46);(51.0227,19.85);(52.0261,1.13);(53.0383,2.34);(63.0227,0.55);(65.0019,0.3);(65.0383,3.13);(66.0461,0.89);(77.0132,0.32);(77.0363,0.38);(77.0383,28.15);(78.0416,1.44);(78.0461,1.26);(79.0539,4.92);(89.0383,0.97);(95.0488,8.74);(96.0522,0.35);(102.0462,0.44);(103.0539,3.32);(105.0444,18.4);(105.0696,0.63);(106.0478,0.82)
LC-MS/MS	n/a	positive	low	View Spectrum	(77.0,8.0);(79.0,88.67);(80.0,3.33)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(41.03912516,0.0854622467);(43.05477522,0.089664617);(45.07042529,0.0490659854);(51.0234751,0.034604247);(53.03912516,0.0337053882);(57.07042529,0.1054852207);(67.05477522,0.1135467444);(69.03403978,0.0330888888);(69.07042529,0.0754293478);(71.04968984,0.0561642335);(79.05477522,0.0362395906);(81.03403978,0.0864567087);(81.07042529,0.1092875127);(83.04968984,0.0740145216);(83.08607535,0.1593867473);(93.07042529,0.4979341008);(95.04968984,0.0484749021);(95.08607535,0.079545965);(97.10172542,0.0347251261);(105.0704253,0.0872236067);(107.0496898,1.707906959);(107.0860754,0.1139097336);(109.0653399,3.93986264);(109.1017254,0.0889609385);(111.08099,0.13258036);(117.0704253,0.2263618453);(119.0860754,1.546473411);(121.1017254,0.7170477963);(133.1017254,43.40473589);(135.08099,0.3156207176);(151.1122901,45.91703401)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(41.03912516,0.7214887028);(43.05477522,0.9466181906);(45.07042529,0.2225958809);(51.0234751,0.1538444826);(53.03912516,0.1049418276);(57.07042529,0.37530526);(67.01838972,0.1029231292);(67.05477522,0.4035136753);(69.07042529,0.1147753037);(77.03912516,0.2781278054);(79.05477522,0.4338899205);(81.03403978,0.1705496823);(81.07042529,0.2009014725);(83.04968984,0.1097868157);(83.08607535,0.1786737254);(93.03403978,0.136764421);(93.07042529,6.131585022);(95.08607535,0.1441575859);(105.0704253,0.7725214823);(107.0496898,3.260050724);(107.0860754,0.6807913671);(109.0653399,4.293473391);(109.1017254,0.6528826965);(111.08099,0.304972504);(117.0704253,1.056360746);(119.0860754,1.965178676);(121.1017254,1.803281121);(125.09664,0.1080874059);(133.1017254,54.90055355);(135.08099,0.5725013574);(151.1122901,18.69890207)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(41.03912516,1.882623631);(43.05477522,0.3293598168);(51.0234751,3.154583266);(53.03912516,1.996812624);(57.07042529,1.976319833);(65.03912516,1.208781821);(67.05477522,3.317011253);(69.07042529,0.3092220372);(77.03912516,2.583701537);(79.05477522,0.3899275382);(81.07042529,1.269073142);(83.08607535,1.351530008);(89.03912516,0.5728010229);(91.05477522,0.8278800359);(93.03403978,0.6714275257);(93.07042529,5.519339977);(95.08607535,0.6686790323);(97.10172542,0.5509851629);(103.0547752,2.174288589);(105.0704253,8.289831599);(107.0496898,0.7289230783);(107.0860754,5.229620808);(109.0653399,0.3930800516);(109.1017254,1.275902709);(117.0704253,16.17197799);(119.0860754,3.196571815);(121.1017254,2.008210506);(125.09664,0.3227970286);(133.1017254,29.92099592);(135.08099,1.089659842);(151.1122901,0.6180808019)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(17.00273965,0.7144497003);(25.00782503,0.0115852022);(29.00273965,0.1413146121);(31.01838972,0.0943593906);(41.00273965,0.1667041687);(43.01838972,0.0646861493);(45.03403978,0.0514168539);(55.01838972,0.0410519816);(55.05477522,0.0183412994);(57.07042529,0.0087030536);(67.01838972,0.014381051);(67.05477522,0.0538712217);(77.03912516,0.01504519);(79.05477522,0.0122227028);(81.03403978,0.0504574273);(91.05477522,0.0207933311);(93.07042529,0.0268828721);(95.08607535,0.0086010752);(103.0547752,0.0709587388);(105.0340398,0.0217068569);(105.0704253,0.0699487116);(107.0496898,0.1418210171);(107.0860754,0.0404552182);(115.0547752,0.0435266735);(117.0704253,0.363123384);(119.0860754,12.11958566);(121.0653399,0.0174145537);(123.08099,0.090863327);(131.0860754,13.446159);(133.0653399,0.1412385091);(149.09664,71.91833107)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(17.00273965,1.481873718);(29.00273965,0.1903558291);(31.01838972,0.1167473625);(43.01838972,0.1184455648);(53.00273965,0.0402666983);(55.01838972,0.0620014388);(55.05477522,0.1138650204);(67.01838972,0.0463785747);(67.05477522,0.0748670261);(69.03403978,0.0471012762);(77.03912516,0.8769583947);(79.05477522,0.1350555479);(81.03403978,0.0574031795);(81.07042529,0.0972767181);(91.05477522,0.4527904307);(93.07042529,0.26381955);(95.08607535,0.0435068976);(103.0547752,0.431536065);(105.0340398,0.2247550295);(105.0704253,0.1220638024);(107.0496898,0.6886917483);(107.0860754,0.3755011867);(115.0547752,0.0433631043);(117.0704253,1.677272254);(119.0496898,0.1051518064);(119.0860754,33.04454967);(121.0653399,0.1177984686);(123.08099,0.1535598482);(131.0860754,17.44039563);(133.0653399,0.5347816688);(149.09664,40.82186649)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(17.00273965,0.8423709835);(29.00273965,0.796436542);(43.01838972,0.3945013025);(51.0234751,0.6729676209);(55.01838972,0.7403973897);(55.05477522,0.4046584373);(63.0234751,0.47863759);(65.00273965,0.6448574632);(67.05477522,0.9203403954);(77.03912516,5.94320576);(79.05477522,0.5042823033);(83.08607535,0.5207987523);(89.03912516,0.9668314067);(91.01838972,0.3806608058);(91.05477522,2.340554528);(93.07042529,3.093238028);(95.08607535,0.6108929719);(101.0391252,2.010221696);(103.0547752,17.65501969);(105.0340398,1.006068119);(105.0704253,1.301642334);(107.0496898,1.402298862);(107.0860754,0.8577383208);(115.0547752,1.344423719);(117.0704253,5.032345995);(119.0860754,35.98899387);(121.0653399,0.3769031527);(123.08099,0.9181333901);(131.0860754,3.736322599);(133.0653399,3.084360631);(149.09664,5.029895343)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(131.08662,35.23);(131.08662,35.23);(131.08662,35.23);(149.09719,100.0);(149.09719,100.0);(149.09719,100.0);(149.09719,100.0)
Predicted LC-MS/MS	Not Available	Negative	medium	View Spectrum	(119.08662,20.52);(119.08662,20.52);(119.08662,20.52);(119.08662,20.52);(131.08662,100.0);(131.08662,100.0);(131.08662,100.0);(149.09719,27.61);(149.09719,27.61);(149.09719,27.61);(149.09719,27.61)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(51.02402,56.25);(63.02402,18.98);(65.00329,21.57);(65.03967,51.18);(65.03967,51.18);(67.01894,18.92);(67.05532,55.66);(77.03967,100.0);(91.05532,88.17);(91.05532,88.17);(91.05532,88.17);(103.05532,67.74);(103.05532,67.74);(103.05532,67.74);(115.05532,57.66);(117.07097,13.13);(117.07097,13.13);(119.08662,20.61);(119.08662,20.61);(119.08662,20.61);(119.08662,20.61);(131.08662,42.48);(131.08662,42.48);(131.08662,42.48);(147.08154,13.08)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(43.05423,64.58);(91.05423,100.0);(91.05423,100.0);(91.05423,100.0);(93.06988,28.1);(93.06988,28.1);(93.06988,28.1);(119.08553,19.76);(119.08553,19.76);(119.08553,19.76);(119.08553,19.76);(133.10118,81.68);(133.10118,81.68);(133.10118,81.68);(133.10118,81.68);(151.11174,85.97);(151.11174,85.97);(151.11174,85.97);(151.11174,85.97)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(41.03858,8.76);(43.05423,63.56);(79.05423,12.45);(79.05423,12.45);(91.05423,100.0);(91.05423,100.0);(91.05423,100.0);(93.06988,33.5);(93.06988,33.5);(93.06988,33.5);(107.04914,12.33);(107.04914,12.33);(107.04914,12.33);(107.04914,12.33);(109.06479,5.81);(109.06479,5.81);(109.06479,5.81);(119.08553,17.35);(119.08553,17.35);(119.08553,17.35);(119.08553,17.35);(133.10118,24.81);(133.10118,24.81);(133.10118,24.81);(133.10118,24.81);(149.09609,5.84);(151.11174,7.93);(151.11174,7.93);(151.11174,7.93);(151.11174,7.93)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(39.02293,30.89);(41.03858,81.83);(43.05423,65.46);(53.03858,25.08);(65.03858,51.53);(65.03858,51.53);(67.05423,41.46);(67.05423,41.46);(75.02293,42.03);(77.03858,100.0);(79.05423,24.21);(79.05423,24.21);(81.06988,27.09);(81.06988,27.09);(81.06988,27.09);(81.06988,27.09);(91.05423,93.59);(91.05423,93.59);(91.05423,93.59);(93.06988,77.3);(93.06988,77.3);(93.06988,77.3);(103.05423,26.33);(103.05423,26.33);(103.05423,26.33);(105.06988,34.17);(105.06988,34.17);(105.06988,34.17);(107.08553,29.76);(107.08553,29.76);(107.08553,29.76);(117.06988,43.88);(117.06988,43.88);(117.06988,43.88)

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

	Food Phytochemical	Food Source	Food Source Group
	Cuminaldehyde	Cumin	Herbs and Spices	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
	Cuminaldehyde		p-mentha-1,3,5-trien-7-ol	rabbit	urine	Not Available	Not Available	Not Available	Not Available	C₁₀H₁₄O	150.104465071		Publications

Inter-Individual Variations in Metabolism

	Food Phytochemical		Metabolite	Effect	Value

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