Geranoate (trans-methyl)
precursor
Showing entry for Geranoate (trans-methyl)
Identification
- PhytoHub ID
- PHUB000046
- Name
- Geranoate (trans-methyl)
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 182.263
- Monoisotopic Mass
- 182.13067982
- Chemical Formula
- C11H18O2
- IUPAC Name
- methyl (2E)-3,7-dimethylocta-2,6-dienoate
- InChI Key
- ACOBBFVLNKYODD-CSKARUKUSA-N
- InChI Identifier
InChI=1S/C11H18O2/c1-9(2)6-5-7-10(3)8-11(12)13-4/h6,8H,5,7H2,1-4H3/b10-8+
- SMILES
COC(=O)\C=C(/C)CCC=C(C)C
- Structure
Structure for Geranoate (trans-methyl)
Calculated Properties
- Solubility (ALOGPS)
- 3.76e-01 g/l
- LogS (ALOGPS)
- -2.69
- LogP (ALOGPS)
- 3.67
- Hydrogen Acceptors
- 1
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 5
- Polar Surface Area
- 26.3
- Refractivity
- 55.818599999999996
- Polarizability
- 21.88338568851474
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -6.794097333724184
- pKa (strongest acidic)
- Not Available
- Number of Rings
- 0
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- Yes
- MDDR-like Rule
- No
External Links
- PubChem
- 5365910
- Chemistry Dashboard
- DTXSID40274147
- KNApSAcK
- C00035130
- PeakForestCompound
- 000041
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
- ["Carbonyl compounds", "Enoate esters", "Fatty acid esters", "Hydrocarbon derivatives", "Methyl esters", "Monocarboxylic acids and derivatives", "Organic oxides"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["Acyclic monoterpenoid", "Aliphatic acyclic compound", "Alpha,beta-unsaturated carboxylic ester", "Carbonyl group", "Carboxylic acid derivative", "Carboxylic acid ester", "Enoate ester", "Fatty acid ester", "Fatty acyl", "Hydrocarbon derivative", "Methyl ester", "Monocarboxylic acid or derivatives", "Organic oxide", "Organic oxygen compound", "Organooxygen compound"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (27.02292522,1.547690014);(39.02292522,4.159566404);(41.03857442,11.50768985);(43.05422362,4.884239768);(55.05422362,4.597955719);(57.06987282,1.333324143);(67.01783932,1.375865809);(67.05422362,4.045949793);(69.06987282,6.078431618);(73.02840262,1.774461907);(79.05422362,1.431072378);(81.03348852,2.999989156);(81.06987282,3.063390111);(83.08552202,2.796257314);(97.02840262,2.606179898);(99.04405182,1.999906431);(107.085522,2.108148907);(109.1011712,5.888044029);(113.059701,4.152405714);(121.1011712,1.553205701);(122.1089958,2.49136002);(123.1168204,7.395188533);(124.124645,1.382165833);(139.0753502,1.552943723);(150.1039099,1.881768504);(151.1117345,3.49524631);(152.1195591,1.510281545);(166.098824,2.752644596);(167.1066486,4.280515613);(181.1222978,1.425085388);(182.1301224,1.929025273) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (39.02292522,1.974501836);(41.03857442,6.139648786);(42.04639902,0.8409613577);(43.05422362,2.454801344);(55.05422362,4.724103664);(56.06204822,0.8327000175);(57.06987282,0.9955515431);(67.01783932,1.033008268);(67.05422362,5.054280542);(69.03348852,0.8016735246);(69.06987282,7.52386083);(81.03348852,1.810619737);(81.06987282,2.222736565);(83.08552202,0.9660942782);(99.04405182,1.384793481);(107.085522,1.34979259);(109.1011712,3.683306168);(113.059701,2.516353636);(121.1011712,1.237866664);(122.1089958,1.187983499);(123.1168204,4.550553897);(124.124645,0.8854849282);(127.0753502,0.852089682);(139.0753502,1.222800374);(141.0909994,1.046117229);(150.1039099,1.205917338);(151.1117345,1.987851671);(152.1195591,0.9675622948);(166.098824,1.763482532);(167.1066486,2.745012405);(182.1301224,1.243586407) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (33.03403978,0.4451607006);(41.03912516,0.3516997188);(43.05477522,0.4305185204);(57.07042529,0.4791918314);(65.03912516,0.3853922379);(67.01838972,0.3911207897);(67.05477522,1.10679015);(69.03403978,0.3138885998);(69.07042529,1.597517006);(81.07042529,0.4340099779);(83.08607535,0.8033728803);(85.10172542,0.3426864722);(95.04968984,0.4083937303);(99.04460446,0.5967921221);(107.0496898,0.3510170181);(107.0860754,7.157790944);(109.0653399,1.379898889);(109.1017254,10.27187054);(111.08099,0.374950943);(123.1173755,3.173640523);(127.0759046,0.8757586592);(133.1017254,3.934235928);(135.1173755,0.7622137314);(139.0759046,2.438790548);(141.0915547,2.25198352);(143.1072047,0.6194123197);(151.1122901,25.99174747);(153.1279402,2.80597489);(165.1279402,3.003011166);(167.1072047,0.5116272049);(183.1385048,26.00954096) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (41.03912516,2.213218936);(43.05477522,0.5021281176);(51.0234751,1.180807966);(53.03912516,0.8639506467);(57.07042529,1.604435658);(65.03912516,1.748477543);(67.05477522,5.49965301);(69.07042529,4.825092527);(81.07042529,1.666382441);(83.04968984,0.3985185411);(83.08607535,1.819566541);(85.10172542,0.3863900223);(91.05477522,4.90412994);(93.03403978,0.3872559031);(93.07042529,1.369030345);(95.04968984,0.4702919158);(97.06533991,0.4880468032);(99.04460446,0.7001052769);(107.0860754,19.72538217);(109.0653399,0.5740480065);(109.1017254,27.11813198);(123.1173755,6.226170685);(125.0602545,0.5554146829);(127.0759046,1.505753779);(133.1017254,1.340567893);(139.0759046,0.8005997044);(141.0915547,0.4131996811);(143.1072047,0.6162451566);(151.1122901,4.502088914);(165.1279402,1.204448797);(183.1385048,4.390466415) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (27.0234751,0.4098441746);(41.03912516,9.572353919);(43.05477522,1.64046132);(51.0234751,8.136980315);(53.03912516,6.643416952);(57.07042529,3.913689511);(59.08607535,0.4805442922);(65.03912516,1.74744437);(67.01838972,1.639412739);(67.05477522,18.31790989);(69.03403978,2.203249427);(69.07042529,7.299256982);(81.03403978,0.7800106708);(81.07042529,4.087718443);(83.04968984,0.8398986324);(83.08607535,2.09789021);(91.05477522,2.404247035);(93.03403978,0.7428862899);(93.07042529,2.697315335);(95.04968984,1.036669486);(97.06533991,0.4827719249);(99.04460446,1.386822037);(105.0704253,0.8475339441);(107.0496898,0.5188893411);(107.0860754,8.997918637);(109.0653399,0.4745055959);(109.1017254,4.760293278);(121.1017254,2.018880563);(123.1173755,2.941914421);(135.08099,0.4532416601);(151.1122901,0.4260286037) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (15.0234751,0.0489866007);(29.00273965,0.0718633485);(31.01838972,0.7462957695);(41.00273965,0.0821775887);(41.03912516,0.0649756248);(55.01838972,0.0535229878);(55.05477522,0.093877354);(59.01330434,0.1853581378);(67.01838972,0.0442487819);(73.0289544,0.6289933572);(75.04460446,0.3221425428);(83.08607535,0.0379504432);(99.04460446,0.0814648467);(105.0704253,0.0356817721);(107.0496898,0.0500708794);(107.0860754,0.8417843235);(113.0602545,0.0649021823);(119.0860754,0.1279534602);(121.1017254,0.6075405845);(131.0860754,0.2951110558);(133.0653399,0.1698062882);(133.1017254,0.0687731242);(135.08099,0.0509642201);(137.0602545,0.1692065321);(139.0759046,0.2379225302);(141.0915547,0.3189771734);(149.09664,28.60627087);(151.1122901,2.324794759);(163.1122901,0.6312589697);(165.0915547,0.6378538288);(181.1228548,62.29927006) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (15.0234751,0.615427018);(29.00273965,0.6447661278);(31.01838972,1.891878875);(41.00273965,1.242064964);(41.03912516,0.2005705052);(45.03403978,0.2824057064);(55.01838972,0.4712606888);(55.05477522,0.4380983759);(59.01330434,3.184474462);(61.0289544,0.3475224944);(73.0289544,2.508710666);(75.04460446,0.4898284621);(81.03403978,0.1906192397);(107.0496898,0.3243702079);(107.0860754,0.6146728639);(113.0602545,0.2112966643);(119.0860754,0.4707360168);(121.1017254,1.567287218);(123.08099,0.2796268911);(125.0602545,0.2044774146);(131.0860754,1.868322767);(133.1017254,0.4721206343);(135.08099,0.181492655);(137.0602545,0.349488639);(139.0759046,1.096768727);(141.0915547,1.00124747);(149.09664,31.71757788);(151.1122901,3.379242238);(163.1122901,2.633191324);(165.0915547,2.86636912);(181.1228548,38.25408369) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (29.00273965,1.995668966);(31.01838972,1.044890203);(41.00273965,9.602168658);(55.01838972,5.267935349);(55.05477522,4.53634355);(57.03403978,1.294396539);(59.01330434,1.641779533);(67.01838972,1.875929862);(67.05477522,1.473138581);(69.03403978,1.040206);(73.0289544,1.216183216);(81.03403978,2.899805033);(83.04968984,1.415251869);(83.08607535,0.95717453);(95.04968984,1.248617861);(103.0547752,1.016023767);(105.0704253,4.20995872);(107.0860754,4.297763125);(109.1017254,1.544135014);(119.0860754,6.555079008);(121.1017254,6.67343828);(131.0860754,1.332235097);(133.0653399,7.057731747);(133.1017254,2.466346163);(135.08099,6.221818344);(147.08099,0.9706194016);(149.0602545,1.206860034);(149.09664,10.08195242);(151.1122901,3.783615697);(163.1122901,2.497924485);(165.0915547,2.575008951) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (121.10227,18.33);(123.11792,62.11);(149.09719,18.83);(181.1234,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (55.01894,14.18);(73.0295,17.32);(107.08662,9.51);(109.10227,11.97);(119.08662,9.41);(121.10227,47.17);(123.11792,100.0);(149.09719,28.57);(181.1234,33.76) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00329,28.56);(55.01894,65.06);(55.05532,21.88);(59.01385,50.87);(59.01385,50.87);(63.02402,23.25);(65.03967,34.8);(65.03967,34.8);(67.01894,18.31);(67.05532,22.43);(67.05532,22.43);(73.0295,31.09);(79.05532,100.0);(81.03459,29.27);(83.05024,26.85);(83.05024,26.85);(89.03967,22.44);(89.03967,22.44);(93.07097,44.46);(93.07097,44.46);(97.0295,20.16);(99.04515,33.89);(99.04515,33.89);(103.05532,28.73);(105.07097,37.9);(107.08662,70.48);(109.10227,19.21);(119.08662,81.52);(121.10227,70.18);(123.11792,70.03);(135.08154,36.47);(135.08154,36.47) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (41.03858,5.34);(55.05423,20.18);(55.05423,20.18);(67.05423,13.33);(67.05423,13.33);(69.06988,28.17);(69.06988,28.17);(79.05423,11.45);(81.06988,100.0);(83.08553,27.21);(93.06988,7.41);(93.06988,7.41);(107.08553,9.84);(109.10118,9.87);(111.11683,5.57);(121.10118,4.8);(123.11683,64.8);(125.13248,13.26);(127.07536,6.1);(151.11174,9.88);(183.13796,23.2) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (39.02293,9.98);(41.03858,19.65);(55.05423,32.16);(55.05423,32.16);(67.05423,45.2);(67.05423,45.2);(69.03349,25.74);(69.06988,73.55);(69.06988,73.55);(79.05423,29.19);(81.06988,100.0);(83.08553,58.43);(91.05423,8.32);(91.05423,8.32);(93.06988,21.37);(93.06988,21.37);(97.02841,12.28);(105.06988,17.19);(107.08553,16.27);(109.10118,10.35);(111.11683,10.97);(121.10118,11.5);(123.11683,19.24) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (39.02293,31.76);(41.03858,100.0);(43.05423,31.34);(53.03858,13.53);(55.05423,55.66);(55.05423,55.66);(63.02293,16.28);(65.03858,25.62);(65.03858,25.62);(67.05423,79.31);(67.05423,79.31);(69.06988,47.17);(69.06988,47.17);(79.05423,41.61);(81.06988,41.04);(91.05423,59.1);(91.05423,59.1);(93.06988,25.98);(93.06988,25.98);(95.04914,15.3);(95.04914,15.3);(95.08553,15.59);(95.08553,15.59);(105.06988,21.28);(107.08553,18.95) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Grape | Fruit, Berries | 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