Geraniol (Hydroxy-)
precursor
Showing entry for Geraniol (Hydroxy-)
Identification
- PhytoHub ID
- PHUB000045
- Name
- Geraniol (Hydroxy-)
- 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
Structure for Geraniol (Hydroxy-)
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 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
- ["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 Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted GC-MS | GC-MS | Positive | Not Available | View 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/MS | Not Available | Positive | low | View 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/MS | Not Available | Positive | med | View 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/MS | Not Available | Positive | high | View 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/MS | Not Available | Negative | low | View 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/MS | Not Available | Negative | med | View 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/MS | Not Available | Negative | high | View 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/MS | Not Available | Negative | low | View 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/MS | Not Available | Negative | medium | View 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/MS | Not Available | Negative | high | View 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/MS | Not Available | Positive | low | View 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/MS | Not Available | Positive | medium | View 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/MS | Not Available | Positive | high | View 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
| Name | Group | |||
|---|---|---|---|---|
| Grape | Fruit, Berries | Publications | Show | |
| Grape wine | Beverages, Alcoholic | Publications | Show |
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
No metabolism information available
Inter-Individual Variations in Metabolism
No data on inter-individual variations available