metabolite

Showing entry for 8-hydroxygeraniol

Identification

PhytoHub ID
PHUB001845
Name
8-hydroxygeraniol
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
170.252
Monoisotopic Mass
170.13067982
Chemical Formula
C10H18O2
IUPAC Name
(2E,6E)-2,6-dimethylocta-2,6-diene-1,8-diol
InChI Key
PREUOUJFXMCMSJ-TXFIJWAUSA-N
InChI Identifier
InChI=1S/C10H18O2/c1-9(6-7-11)4-3-5-10(2)8-12/h5-6,11-12H,3-4,7-8H2,1-2H3/b9-6+,10-5+
SMILES
C\C(CO)=C/CC\C(C)=C\CO
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
3.04e+00 g/l
LogS (ALOGPS)
-1.75
LogP (ALOGPS)
1.62
Hydrogen Acceptors
2
Hydrogen Donors
2
Rotatable Bond Count
5
Polar Surface Area
40.46
Refractivity
52.9568
Polarizability
20.614011321295564
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.0797068162582972
pKa (strongest acidic)
16.15821115210554
Number of Rings
0
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
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
GeraniolTerpenoidsMonoterpenoidsNot 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
Acyclic monoterpenoids
Alternative Parent Names
["Fatty alcohols", "Hydrocarbon derivatives", "Primary alcohols"]
External Descriptor Annotations
["Linear monoterpenes", "diol", "monoterpenoid", "prenols"]
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 TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(31.01783932,2.307912672);(39.02292522,3.425528357);(41.03857442,3.847802226);(43.01783932,2.790590596);(43.05422362,1.772131556);(45.03348852,2.224304615);(53.03857442,6.072510406);(55.05422362,6.283160379);(57.03348852,2.714505352);(67.05422362,4.882958779);(69.03348852,4.139179366);(70.04131312,1.882656232);(71.04913772,3.962696019);(72.05696232,1.637553224);(83.04913772,4.111020231);(84.05696232,2.485400085);(85.06478692,6.716868288);(99.08043612,1.620721987);(107.085522,2.006521026);(109.1011712,2.539218254);(111.1168204,1.928772939);(121.1011712,1.918483445);(123.1168204,1.703928503);(125.0960853,5.227371907);(138.1039099,3.089466153);(139.1117345,4.042057215);(140.1195591,2.495696685);(141.1273837,2.473245584);(152.1195591,3.403960622);(153.1273837,2.830205695);(155.1066486,3.463571601)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(41.03912516,0.4919861185);(45.03403978,0.8993851992);(53.03912516,0.454106692);(55.01838972,0.7712469448);(57.03403978,1.081559094);(59.04968984,1.95656854);(67.05477522,1.148423807);(69.07042529,0.596972369);(71.04968984,1.632313805);(73.06533991,0.5526000947);(81.07042529,0.6781110433);(83.04968984,0.5591461456);(85.06533991,1.628539185);(87.08098997,0.4292420254);(95.08607535,0.5820478442);(97.06533991,0.4307453763);(99.08098997,1.119220722);(107.0860754,0.8001324364);(109.1017254,0.7719820163);(111.08099,1.750523748);(113.09664,1.648901649);(121.1017254,2.480276248);(123.1173755,0.9851265052);(125.09664,3.333766181);(127.1122901,2.624633171);(129.1279402,0.4701529224);(135.1173755,10.40031343);(139.1122901,2.829415402);(141.1279402,1.158448186);(153.1279402,35.39120078);(171.1385048,20.34291233)
Predicted LC-MS/MSNot AvailablePositivemedView Spectrum(41.03912516,0.9602613223);(43.01838972,1.308131924);(45.03403978,1.011459109);(51.0234751,1.231049272);(53.03912516,1.511884988);(55.01838972,2.324984929);(57.03403978,1.086647327);(67.05477522,5.385019279);(69.03403978,1.429974139);(69.07042529,1.631592994);(71.04968984,4.57162049);(73.06533991,0.9669842446);(81.07042529,3.076166966);(83.04968984,2.325289346);(85.06533991,4.377570581);(93.07042529,2.541861791);(95.08607535,1.20068011);(97.06533991,1.625543336);(99.08098997,2.453341666);(107.0860754,2.387567714);(111.08099,2.824529247);(113.09664,1.233005293);(121.1017254,3.512273915);(123.1173755,2.388069787);(125.09664,2.566266515);(135.1173755,15.63858164);(137.09664,0.9457398293);(139.1122901,1.565052103);(141.1279402,0.9213262927);(153.1279402,20.13757689);(171.1385048,4.859946959)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(41.03912516,5.773872906);(51.0234751,4.955492598);(53.03912516,10.55392728);(55.01838972,2.683347454);(55.05477522,5.354414056);(57.03403978,2.236967649);(57.07042529,0.8430223824);(59.04968984,1.089463357);(67.01838972,0.8397922905);(67.05477522,9.896452291);(69.03403978,3.721058066);(69.07042529,4.18737414);(71.04968984,7.380519401);(73.06533991,0.9899120883);(79.05477522,1.164930007);(81.07042529,2.404608226);(83.04968984,3.08918121);(83.08607535,1.496654162);(85.06533991,4.355591634);(93.07042529,1.83433666);(95.08607535,3.268765276);(97.06533991,1.082252955);(99.08098997,1.075781341);(107.0860754,3.410730207);(109.1017254,2.842446175);(121.1017254,4.320929764);(123.1173755,2.659777887);(125.09664,0.8107618971);(135.1173755,2.492445407);(137.09664,1.95737151);(153.1279402,1.227819724)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(17.00273965,0.9294638465);(29.00273965,0.1313309707);(31.01838972,0.1205495893);(41.00273965,0.0404548543);(43.01838972,0.1905848428);(45.03403978,0.1034514656);(55.01838972,0.0741761311);(57.03403978,0.3355211767);(59.04968984,0.1926684118);(67.05477522,0.0406667294);(71.04968984,0.1518697);(85.06533991,0.1056031454);(99.08098997,0.0716750771);(107.0860754,0.4266626113);(109.0653399,0.0813550039);(109.1017254,0.7734718609);(111.08099,0.1181175226);(113.09664,0.0674990046);(115.1122901,0.0582343681);(119.0860754,0.4518648539);(121.1017254,6.446909706);(123.08099,0.4116984291);(125.09664,0.3719690553);(127.1122901,0.1978652173);(133.1017254,1.369562087);(135.08099,0.107250607);(137.09664,1.039306478);(139.1122901,18.57661335);(151.1122901,15.95985899);(153.0915547,0.0997059144);(169.1228548,50.954039)
Predicted LC-MS/MSNot AvailableNegativemedView Spectrum(17.00273965,1.761719955);(29.00273965,0.250942997);(41.00273965,0.7747462278);(43.01838972,1.33583395);(45.03403978,0.6921251769);(55.01838972,0.5234313069);(57.03403978,0.8148641425);(59.04968984,0.862289195);(67.05477522,0.2344615018);(69.03403978,0.1715347358);(71.04968984,0.3962024964);(81.07042529,0.3031584129);(85.06533991,0.2625746677);(95.08607535,0.1782585586);(107.0860754,2.026545809);(109.0653399,0.2262787799);(109.1017254,5.38366994);(111.08099,0.5331908668);(113.09664,0.2717421694);(119.0860754,0.8329442159);(121.1017254,14.60964604);(123.08099,0.7846376242);(125.09664,0.7656098616);(127.1122901,0.6184008892);(133.1017254,1.289505626);(135.08099,0.2556892409);(137.09664,2.443729126);(139.1122901,21.53586382);(151.1122901,17.91604529);(153.0915547,0.4358905225);(169.1228548,21.50846686)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(29.00273965,1.223156457);(39.0234751,2.269207853);(41.00273965,3.642571225);(41.03912516,2.34306234);(43.01838972,7.505575923);(45.03403978,2.205574441);(53.03912516,1.336723243);(55.01838972,4.354247208);(57.03403978,5.832956876);(59.04968984,3.554956871);(67.05477522,2.296717588);(69.03403978,1.531737152);(71.04968984,2.260528223);(81.03403978,1.67717551);(81.07042529,1.74124022);(85.06533991,1.205185681);(93.07042529,1.301044669);(95.08607535,4.357495737);(107.0860754,4.155156676);(109.1017254,5.472783278);(111.08099,2.213063557);(119.0860754,1.676683862);(121.0653399,1.704308784);(121.1017254,8.982095307);(123.08099,6.392909943);(125.09664,1.307935317);(135.08099,3.96853427);(137.09664,2.031188319);(139.1122901,6.472186522);(151.1122901,2.83563504);(153.0915547,2.148361908)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(121.10227,11.32);(121.10227,11.32);(139.11284,13.72);(139.11284,13.72);(151.11284,12.12);(151.11284,12.12);(169.1234,100.0)
Predicted LC-MS/MSNot AvailableNegativemediumView Spectrum(105.07097,16.94);(107.08662,80.36);(109.10227,52.61);(119.08662,22.33);(119.08662,22.33);(121.10227,78.95);(121.10227,78.95);(123.11792,19.34);(123.11792,19.34);(133.10227,16.53);(137.09719,78.39);(137.09719,78.39);(139.11284,92.23);(139.11284,92.23);(151.11284,63.19);(151.11284,63.19);(169.1234,100.0)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(43.01894,32.34);(51.02402,21.31);(63.02402,86.54);(65.00329,10.96);(65.03967,100.0);(65.03967,100.0);(67.01894,18.94);(67.05532,94.67);(67.05532,94.67);(69.03459,72.55);(69.03459,72.55);(69.07097,19.67);(69.07097,19.67);(79.01894,13.83);(79.01894,13.83);(93.03459,23.09);(93.07097,21.62);(93.07097,21.62);(95.05024,72.4);(95.05024,72.4);(95.08662,49.24);(95.08662,49.24);(97.06589,12.02);(97.06589,12.02);(97.06589,12.02);(109.10227,15.64);(121.06589,15.77);(121.06589,15.77);(121.06589,15.77);(121.06589,15.77);(121.10227,12.22);(121.10227,12.22);(123.08154,54.16);(123.08154,54.16);(123.08154,54.16);(123.08154,54.16);(125.09719,58.42);(125.09719,58.42)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(55.05423,22.79);(55.05423,22.79);(67.05423,39.85);(67.05423,39.85);(69.06988,45.43);(69.06988,45.43);(71.04914,21.67);(71.04914,21.67);(81.06988,100.0);(81.06988,100.0);(83.08553,19.92);(83.08553,19.92);(85.06479,23.08);(85.06479,23.08);(85.06479,23.08);(95.08553,46.49);(95.08553,46.49);(97.06479,13.5);(97.06479,13.5);(97.06479,13.5);(99.08044,41.25);(99.08044,41.25);(109.10118,16.67);(121.10118,13.36);(121.10118,13.36);(123.11683,22.49);(123.11683,22.49);(125.09609,11.05);(127.11174,21.38);(135.11683,14.23);(153.12739,33.12);(153.12739,33.12);(171.13796,22.33)
Predicted LC-MS/MSNot AvailablePositivemediumView Spectrum(41.03858,13.24);(53.03858,8.16);(55.05423,41.55);(55.05423,41.55);(57.03349,8.81);(57.06988,9.67);(57.06988,9.67);(67.05423,44.24);(67.05423,44.24);(69.06988,66.95);(69.06988,66.95);(79.05423,17.07);(79.05423,17.07);(81.06988,100.0);(81.06988,100.0);(83.08553,20.55);(83.08553,20.55);(85.06479,15.36);(85.06479,15.36);(85.06479,15.36);(95.08553,27.3);(95.08553,27.3);(97.06479,17.89);(97.06479,17.89);(97.06479,17.89);(97.10118,10.74);(97.10118,10.74);(99.08044,16.57);(99.08044,16.57);(107.08553,8.77);(109.10118,26.4)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(39.02293,100.0);(41.03858,87.87);(53.03858,49.19);(55.05423,43.04);(55.05423,43.04);(57.03349,44.15);(65.03858,35.43);(65.03858,35.43);(67.05423,71.3);(67.05423,71.3);(69.06988,47.79);(69.06988,47.79);(79.05423,55.92);(79.05423,55.92);(81.06988,38.02);(81.06988,38.02);(93.06988,33.27);(93.06988,33.27);(95.08553,30.17);(95.08553,30.17);(97.06479,13.63);(97.06479,13.63);(97.06479,13.63);(107.08553,37.49)

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

Food PhytochemicalFood SourceFood Source Group
GeraniolGrapeFruit, Berries PublicationsShow
GeraniolGrape wineBeverages, Alcoholic PublicationsShow
GeraniolLicheeFruit, Tropical fruits PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Geraniol 8-hydroxygeraniolNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableC10H18O2170.13067982

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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