metabolite

Showing entry for Cuminaldehyde metabolite 5

Identification

PhytoHub ID
PHUB000980
Name
Cuminaldehyde metabolite 5
Systematic Name
Not Available
Synonyms
Not Available
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

Taxonomy as Metabolite

Family
Terpenoid metabolites
Class
Monoterpenoid metabolites
Sub-class
Not Available

Taxonomy of its Food Phytochemical Precursor(s)

Food PhytochemicalFamilyClassSub-class
CuminaldehydeTerpenoidsMonoterpenoidsNot AvailableShow 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 TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks
GC-MSEI-BpositiveNot AvailableView 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-MSEI-BpositiveNot AvailableView 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-MSGC-EI-TOFpositiveNot AvailableView 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-MSEI-BpositiveNot AvailableView 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-MSEI-BpositiveNot AvailableView 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-MSGC-EI-TOFpositiveNot AvailableView 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-MSGC-MSPositiveNot AvailableView 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-MSGC-MSPositiveNot AvailableView 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-MSGC-MSEiNot AvailableView 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-MSGC-MSEiNot AvailableView 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/MSNApositiveNot AvailableView 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/MSOrbitrappositivelowView Spectrum(91.0539,1.1);(105.0696,9.18);(133.101,89.72)
LC-MS/MSOrbitrappositivelowView Spectrum(91.0539,1.99);(105.0696,15.24);(131.0855,1.46);(133.101,81.31)
LC-MS/MSOrbitrappositivelowView 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/MSOrbitrappositivelowView 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/MSOrbitrappositivelowView 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/MSOrbitrappositivelowView 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/MSOrbitrappositivelowView 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/MSOrbitrappositivelowView 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/MSOrbitrappositivelowView 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/MSOrbitrappositivelowView 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/MSOrbitrappositivelowView 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/MSOrbitrappositivelowView 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/MSn/apositivelowView Spectrum(91.0539,9.41);(93.0696,2.33);(105.0696,88.26)
LC-MS/MSn/apositivelowView Spectrum(79.1,100.0)
LC-MS/MSOrbitrappositivelowView 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/MSOrbitrappositivelowView 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/MSOrbitrappositivelowView 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/MSOrbitrappositivelowView 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/MSOrbitrappositivelowView 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/MSOrbitrappositivelowView 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/MSn/apositivelowView Spectrum(77.0,8.0);(79.0,88.67);(80.0,3.33)
Predicted LC-MS/MSNot AvailablePositivelowView 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/MSNot AvailablePositivemedView 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/MSNot AvailablePositivehighView 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/MSNot AvailableNegativelowView 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/MSNot AvailableNegativemedView 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/MSNot AvailableNegativehighView 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/MSNot AvailableNegativelowView 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/MSNot AvailableNegativemediumView 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/MSNot AvailableNegativehighView 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/MSNot AvailablePositivelowView 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/MSNot AvailablePositivemediumView 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/MSNot AvailablePositivehighView 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 PhytochemicalFood SourceFood Source Group
CuminaldehydeCuminHerbs and Spices PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Cuminaldehyde Cuminaldehyde metabolite 5rabbiturineNot AvailableNot AvailableNot AvailableNot AvailableC10H14O150.104465071 Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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