metabolite

Showing entry for Perillyl aldehyde metabolite 2

Identification

PhytoHub ID
PHUB001023
Name
Perillyl aldehyde metabolite 2
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
154.253
Monoisotopic Mass
154.1357652
Chemical Formula
C10H18O
IUPAC Name
[4-(prop-1-en-2-yl)cyclohexyl]methanol
InChI Key
GMYHXOPIKMGWOM-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C10H18O/c1-8(2)10-5-3-9(7-11)4-6-10/h9-11H,1,3-7H2,2H3
SMILES
CC(=C)C1CCC(CO)CC1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
6.76e-01 g/l
LogS (ALOGPS)
-2.36
LogP (ALOGPS)
2.88
Hydrogen Acceptors
1
Hydrogen Donors
1
Rotatable Bond Count
2
Polar Surface Area
20.23
Refractivity
47.482
Polarizability
19.160630999140324
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-1.6427340361347467
pKa (strongest acidic)
17.643040612403414
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
Perillyl aldehydeTerpenoidsMonoterpenoidsNot 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
Menthane monoterpenoids
Alternative Parent Names
["Hydrocarbon derivatives", "Monocyclic monoterpenoids", "Primary alcohols"]
External Descriptor Annotations
Not Available
Substituent Names
["Alcohol", "Aliphatic homomonocyclic compound", "Hydrocarbon derivative", "Monocyclic monoterpenoid", "Organic oxygen compound", "Organooxygen compound", "P-menthane monoterpenoid", "Primary alcohol"]

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(25.00727602,1.701021357);(27.02292522,3.596570445);(31.01783932,2.310185281);(39.02292522,2.374011225);(40.03074982,2.054899744);(41.03857442,16.7289337);(42.04639902,1.967767205);(43.05422362,1.861551571);(67.05422362,3.822427056);(69.03348852,1.824662669);(70.04131312,1.457571562);(71.04913772,3.206348085);(72.05696232,2.341552177);(73.06478692,1.779183184);(80.06204822,1.690585387);(81.06987282,10.55653964);(82.07769742,2.940293755);(83.08552202,3.022022638);(95.08552202,2.614039556);(109.1011712,2.302021401);(111.0804361,1.930031295);(113.0960853,3.310250014);(122.1089958,3.072525703);(123.1168204,5.154751672);(124.124645,1.878207813);(125.0960853,1.475557093);(136.124645,2.68432428);(137.1324696,1.78215194);(139.1117345,4.638665514);(153.1273837,2.288564748);(154.1352083,1.632782292)
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(27.02292522,2.161687106);(41.03857442,4.206027667);(59.03115062,1.117270657);(67.05422362,1.236551548);(71.03115062,1.208579823);(73.04679982,6.93005216);(75.02606472,2.191582536);(75.06244902,1.386847685);(81.06987282,5.255570826);(82.07769742,2.114742762);(83.08552202,1.317553316);(89.04171392,2.73261482);(91.05736312,1.038372214);(95.08552202,0.9947418884);(103.0573631,2.129469159);(122.1089958,0.8901991608);(123.1168204,3.206080827);(129.0730123,1.186494116);(137.1324696,1.411613943);(143.0886615,3.160781775);(144.0964861,1.522169018);(145.1043107,0.9396918551);(153.1273837,1.065754176);(157.1043107,1.031912155);(169.1043107,0.9911103174);(171.1199599,1.010276025);(183.1199599,1.018973667);(185.1356091,1.602209122);(211.1512583,5.612494663);(212.153653,1.059564373);(225.1669075,1.05731886)
Predicted GC-MSGC-MSEiNot AvailableView Spectrum(25.00727602,1.306000256);(27.02292522,2.184713882);(28.03074982,0.9018776383);(31.01783932,1.589830365);(39.02292522,2.189522278);(40.03074982,1.154080089);(41.03857442,5.50022103);(57.03348852,0.9057865314);(67.05422362,2.153303643);(69.03348852,1.256266384);(70.04131312,1.003076051);(71.04913772,2.694115352);(72.05696232,1.978114492);(73.06478692,1.224403719);(80.06204822,1.164271271);(81.06987282,7.672880713);(82.07769742,3.10236916);(83.08552202,2.079704772);(95.08552202,2.580947911);(109.1011712,1.584212121);(111.0804361,1.515555804);(112.0882607,1.018650968);(113.0960853,2.383047905);(122.1089958,2.114460125);(123.1168204,3.961333953);(124.124645,1.292550791);(125.0960853,1.015453388);(136.124645,1.847306484);(137.1324696,1.226446767);(139.1117345,3.971748739);(154.1352083,1.150542179)
Predicted GC-MSGC-MSEiNot AvailableView Spectrum(25.00727602,1.306000256);(27.02292522,2.184713882);(28.03074982,0.9018776383);(31.01783932,1.589830365);(39.02292522,2.189522278);(40.03074982,1.154080089);(41.03857442,5.50022103);(57.03348852,0.9057865314);(67.05422362,2.153303643);(69.03348852,1.256266384);(70.04131312,1.003076051);(71.04913772,2.694115352);(72.05696232,1.978114492);(73.06478692,1.224403719);(80.06204822,1.164271271);(81.06987282,7.672880713);(82.07769742,3.10236916);(83.08552202,2.079704772);(95.08552202,2.580947911);(109.1011712,1.584212121);(111.0804361,1.515555804);(112.0882607,1.018650968);(113.0960853,2.383047905);(122.1089958,2.114460125);(123.1168204,3.961333953);(124.124645,1.292550791);(125.0960853,1.015453388);(136.124645,1.847306484);(137.1324696,1.226446767);(139.1117345,3.971748739);(154.1352083,1.150542179)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(41.03912516,0.1415599834);(55.05477522,0.1615035619);(57.07042529,0.3124403124);(67.05477522,0.529589389);(69.07042529,0.8101880138);(71.04968984,0.5120623115);(71.08607535,0.158332231);(73.06533991,1.073025933);(81.07042529,1.035059488);(83.04968984,0.1844119277);(83.08607535,2.286759077);(85.06533991,0.340363715);(85.10172542,0.18537043);(87.08098997,0.4787599352);(93.07042529,0.9862354238);(95.08607535,2.197511699);(97.10172542,2.059178785);(99.08098997,0.2645820634);(99.11737548,0.1851625421);(101.1330255,0.1482572034);(109.1017254,0.5739873383);(111.08099,1.232917652);(111.1173755,0.3665485804);(113.09664,1.209676284);(115.1122901,2.942281701);(121.1017254,0.403927125);(123.1173755,1.439233293);(125.1330255,0.6662837265);(137.1330255,36.30415307);(139.1122901,0.2863603898);(155.1435902,40.52427681)
Predicted LC-MS/MSNot AvailablePositivemedView Spectrum(41.03912516,1.444013585);(43.05477522,0.4986246654);(45.03403978,0.6296434753);(51.0234751,0.9955900435);(53.03912516,1.195770505);(55.05477522,0.9329572901);(57.07042529,0.9977720133);(67.05477522,2.670288484);(69.07042529,2.39200795);(71.04968984,1.506032083);(73.06533991,1.874658123);(79.05477522,1.185852336);(81.07042529,4.453665744);(83.08607535,4.567632208);(85.06533991,0.7115339279);(87.08098997,0.7822945181);(87.11737548,0.6421603821);(93.07042529,3.115353668);(95.08607535,5.632369956);(97.10172542,4.782936698);(99.08098997,1.482316872);(109.1017254,1.54341514);(111.08099,2.788917041);(111.1173755,1.765490105);(113.09664,1.370924398);(115.1122901,1.444401195);(121.1017254,1.394821797);(123.1173755,1.682780083);(125.1330255,1.524725413);(137.1330255,32.0495138);(155.1435902,11.9415365)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(41.03912516,4.302263944);(43.05477522,1.155357356);(51.0234751,3.594268952);(53.03912516,6.950151707);(55.05477522,4.995038638);(57.07042529,3.500027231);(59.08607535,1.260749075);(65.03912516,2.258295602);(67.05477522,8.74779481);(69.07042529,6.242398707);(71.04968984,2.103844333);(71.08607535,1.916852052);(73.06533991,1.439678888);(79.05477522,3.296288727);(81.07042529,9.019603096);(83.04968984,1.420847292);(83.08607535,5.884134722);(85.10172542,1.423910141);(87.11737548,1.083638693);(93.07042529,2.23942625);(95.08607535,5.014213439);(97.10172542,2.301118401);(99.08098997,1.149783856);(99.11737548,1.239860694);(107.0860754,1.099136479);(109.1017254,4.375104332);(111.1173755,2.473841556);(113.1330255,1.088192355);(121.1017254,3.588019821);(123.1173755,2.198602848);(137.1330255,2.637556002)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(17.00273965,0.7106570442);(27.0234751,0.0263390589);(29.00273965,0.1405644435);(31.01838972,0.0938584838);(41.00273965,0.0247470106);(43.01838972,0.1923219819);(45.03403978,0.1754367285);(55.05477522,0.0394934614);(57.03403978,0.0422648141);(67.05477522,0.1684119149);(71.04968984,0.0873071521);(79.05477522,0.0148755775);(81.07042529,0.1219218882);(83.08607535,0.0328677714);(85.06533991,0.1515144353);(93.07042529,0.0148357538);(95.08607535,0.1103671538);(97.06533991,0.0131084125);(107.0860754,0.1159049564);(109.1017254,0.0738206546);(111.08099,0.0211002256);(111.1173755,0.0239798654);(113.09664,0.1076874132);(119.0860754,0.0541687401);(121.1017254,0.3612092222);(123.08099,0.0139201125);(123.1173755,11.9953595);(125.09664,0.1355241613);(135.1173755,13.33922784);(137.09664,0.2075823583);(153.1279402,71.38962186)
Predicted LC-MS/MSNot AvailableNegativemedView Spectrum(17.00273965,1.477720055);(29.00273965,0.1898222655);(31.01838972,0.116420122);(43.01838972,0.0632853095);(55.05477522,0.1106226121);(57.03403978,0.1170225501);(65.03912516,0.0609843763);(67.05477522,0.2956524705);(69.03403978,0.1038500268);(71.04968984,0.1666027493);(79.05477522,0.1750345176);(81.07042529,0.7737564566);(83.08607535,0.8072823292);(85.06533991,0.2104691814);(93.07042529,0.1865154229);(95.08607535,1.00367017);(97.06533991,0.0775007928);(97.10172542,0.0597859364);(107.0860754,0.4952969885);(109.0653399,0.1276763441);(109.1017254,0.0825592933);(111.08099,0.1985915051);(113.09664,0.5271114026);(119.0860754,0.0986445395);(121.1017254,1.679630581);(123.08099,0.0557719768);(123.1173755,32.36866938);(125.09664,0.1284962146);(135.1173755,17.26088833);(137.09664,0.3446053326);(153.1279402,40.63606076)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(17.00273965,0.7631947521);(29.00273965,0.721577786);(39.0234751,0.6832354836);(41.00273965,0.6610308482);(43.01838972,1.030382585);(51.0234751,0.6235075025);(55.01838972,0.8304484289);(55.05477522,1.155857817);(57.03403978,0.9657293203);(65.03912516,1.302140762);(67.05477522,1.482294914);(69.03403978,1.150006918);(71.04968984,1.161248707);(79.05477522,3.430600769);(81.07042529,7.259552524);(83.08607535,4.493428344);(93.07042529,2.375033543);(95.08607535,4.011526554);(105.0704253,1.841023108);(107.0860754,14.51962872);(109.0653399,0.6917300662);(109.1017254,1.281875692);(111.1173755,0.586728695);(113.09664,0.9626370379);(119.0860754,1.448554135);(121.1017254,4.481080381);(123.1173755,28.30527791);(125.09664,1.142153134);(135.1173755,2.830335972);(137.09664,3.614477038);(153.1279402,4.193700551)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(41.03858,21.8);(81.06988,62.84);(81.06988,62.84);(81.06988,62.84);(81.06988,62.84);(83.08553,32.4);(83.08553,32.4);(83.08553,32.4);(95.08553,77.08);(95.08553,77.08);(95.08553,77.08);(97.10118,100.0);(97.10118,100.0);(97.10118,100.0);(113.09609,42.62);(113.09609,42.62);(113.09609,42.62);(115.11174,22.21);(115.11174,22.21);(115.11174,22.21);(115.11174,22.21);(137.13248,68.8);(137.13248,68.8);(137.13248,68.8);(137.13248,68.8);(155.14304,72.18);(155.14304,72.18);(155.14304,72.18);(155.14304,72.18)
Predicted LC-MS/MSNot AvailablePositivemediumView Spectrum(41.03858,73.37);(55.05423,57.4);(55.05423,57.4);(67.05423,22.67);(67.05423,22.67);(69.06988,26.73);(69.06988,26.73);(71.04914,20.24);(71.04914,20.24);(79.05423,26.29);(79.05423,26.29);(79.05423,26.29);(81.06988,100.0);(81.06988,100.0);(81.06988,100.0);(81.06988,100.0);(83.08553,59.13);(83.08553,59.13);(83.08553,59.13);(93.06988,51.0);(93.06988,51.0);(93.06988,51.0);(95.08553,80.21);(95.08553,80.21);(95.08553,80.21);(97.10118,68.62);(97.10118,68.62);(97.10118,68.62);(107.08553,18.42);(111.08044,22.87);(111.08044,22.87);(111.08044,22.87);(111.08044,22.87);(113.09609,31.42);(113.09609,31.42);(113.09609,31.42);(137.13248,62.94);(137.13248,62.94);(137.13248,62.94);(137.13248,62.94)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(39.02293,43.57);(41.03858,92.27);(53.03858,43.01);(55.05423,61.25);(55.05423,61.25);(65.03858,20.81);(65.03858,20.81);(67.05423,75.88);(67.05423,75.88);(69.06988,45.77);(69.06988,45.77);(79.05423,100.0);(79.05423,100.0);(79.05423,100.0);(81.06988,51.24);(81.06988,51.24);(81.06988,51.24);(81.06988,51.24);(83.08553,26.61);(83.08553,26.61);(83.08553,26.61)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(123.11792,14.89);(123.11792,14.89);(123.11792,14.89);(123.11792,14.89);(153.12849,100.0);(153.12849,100.0);(153.12849,100.0);(153.12849,100.0)
Predicted LC-MS/MSNot AvailableNegativemediumView Spectrum(123.11792,31.61);(123.11792,31.61);(123.11792,31.61);(123.11792,31.61);(135.11792,100.0);(135.11792,100.0);(135.11792,100.0);(135.11792,100.0);(153.12849,66.69);(153.12849,66.69);(153.12849,66.69);(153.12849,66.69)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(43.01894,40.92);(55.05532,39.19);(55.05532,39.19);(59.05024,27.98);(63.02402,24.51);(65.03967,100.0);(65.03967,100.0);(67.05532,40.44);(67.05532,40.44);(77.03967,17.62);(79.05532,50.17);(79.05532,50.17);(81.07097,78.82);(81.07097,78.82);(81.07097,78.82);(83.08662,22.9);(83.08662,22.9);(83.08662,22.9);(93.07097,43.47);(93.07097,43.47);(95.08662,63.09);(95.08662,63.09);(95.08662,63.09);(105.07097,21.32);(105.07097,21.32);(107.08662,78.37);(107.08662,78.37);(107.08662,78.37);(109.10227,23.56);(109.10227,23.56);(109.10227,23.56);(119.08662,29.38);(119.08662,29.38);(121.10227,65.9);(121.10227,65.9);(121.10227,65.9);(121.10227,65.9);(123.11792,85.06);(123.11792,85.06);(123.11792,85.06);(123.11792,85.06);(135.11792,27.5);(135.11792,27.5);(135.11792,27.5);(135.11792,27.5);(137.09719,39.91);(137.09719,39.91);(137.09719,39.91);(137.09719,39.91);(137.09719,39.91);(151.11284,30.16);(151.11284,30.16);(151.11284,30.16);(153.12849,52.56);(153.12849,52.56);(153.12849,52.56);(153.12849,52.56)

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

Food PhytochemicalFood SourceFood Source Group
Perillyl aldehydeMandarin orange (Clementine, Tangerine)Fruit, Citrus PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Perillyl aldehyde Perillyl aldehyde metabolite 2rabbiturineNot AvailableNot AvailableNot AvailableNot AvailableC10H18O154.1357652 Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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