Neral
precursor
Showing entry for Neral
Identification
- PhytoHub ID
- PHUB000069
- Name
- Neral
- Systematic Name
- Not Available
- Synonyms
- Citral B
- Citral-cis
- CAS Number
- Not Available
- Average Mass
- 152.237
- Monoisotopic Mass
- 152.120115135
- Chemical Formula
- C10H16O
- IUPAC Name
- (2Z)-3,7-dimethylocta-2,6-dienal
- InChI Key
- WTEVQBCEXWBHNA-YFHOEESVSA-N
- InChI Identifier
InChI=1S/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5,7-8H,4,6H2,1-3H3/b10-7-
- SMILES
CC(C)=CCC\C(C)=C/C=O
- Structure
Structure for Neral
Calculated Properties
- Solubility (ALOGPS)
- 4.00e-01 g/l
- LogS (ALOGPS)
- -2.58
- LogP (ALOGPS)
- 3.37
- Hydrogen Acceptors
- 1
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 4
- Polar Surface Area
- 17.07
- Refractivity
- 50.12409999999999
- Polarizability
- 18.534750089209293
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -4.056096067340819
- pKa (strongest acidic)
- Not Available
- Number of Rings
- 0
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- Yes
- 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
- ["Enals", "Hydrocarbon derivatives", "Medium-chain aldehydes", "Organic oxides"]
- External Descriptor Annotations
- ["Acyclic monoterpenoids", "Linear monoterpenes", "enal", "monoterpenoid"]
- Substituent Names
- ["Acyclic monoterpenoid", "Aldehyde", "Aliphatic acyclic compound", "Alpha,beta-unsaturated aldehyde", "Carbonyl group", "Enal", "Hydrocarbon derivative", "Medium-chain aldehyde", "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 | (39.02292522,2.624702611);(41.00219012,1.194943711);(41.03857442,7.830426812);(43.01783932,1.687610129);(43.05422362,4.164851791);(55.05422362,4.624067006);(56.06204822,1.309710403);(57.06987282,1.338636202);(67.01783932,2.704079516);(67.05422362,6.47603932);(68.02566392,1.561069492);(69.03348852,8.617433921);(69.06987282,10.88954401);(70.04131312,1.640981654);(81.03348852,3.253490222);(81.06987282,1.87208629);(82.04131312,1.25033799);(83.04913772,10.01949647);(83.08552202,1.498655026);(107.085522,1.350500128);(109.0647869,1.668033824);(109.1011712,4.183465839);(111.0804361,2.762851363);(122.1089958,1.380857573);(123.1168204,1.959942946);(124.124645,1.206828174);(135.1168204,1.341323698);(136.0882607,2.061513138);(137.0960853,3.849858861);(151.1117345,1.460613975);(152.1195591,2.216047901) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (39.02292522,1.360339878);(41.03857442,5.89165578);(43.01783932,1.232631994);(43.05422362,1.955739548);(55.05422362,3.377422804);(56.06204822,0.9566136853);(57.06987282,0.9777411157);(67.01783932,1.975062171);(67.05422362,4.708556567);(68.02566392,1.140206596);(69.03348852,6.276831514);(69.06987282,7.953732982);(70.04131312,1.198574513);(71.04913772,0.8184783729);(81.03348852,3.64460502);(81.06987282,1.322440274);(82.04131312,0.9132480204);(83.04913772,7.318249458);(83.08552202,1.094619012);(107.085522,1.023143782);(109.0647869,1.142155669);(109.1011712,3.115283933);(111.0804361,2.017989183);(122.1089958,1.008579644);(123.1168204,1.672069706);(124.124645,0.8814684109);(135.1168204,0.9797040658);(136.0882607,1.505731097);(137.0960853,2.913136248);(151.1117345,1.066833794);(152.1195591,1.61860343) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (41.03912516,0.4138160484);(43.01838972,1.348078749);(43.05477522,0.4847575014);(57.07042529,0.580699011);(67.01838972,0.6159721863);(67.05477522,1.217318062);(69.03403978,0.9149731059);(69.07042529,1.938347234);(71.04968984,0.3397445763);(71.08607535,0.340445407);(81.07042529,0.557782086);(83.04968984,1.485549521);(83.08607535,1.014754028);(85.06533991,0.4352163521);(85.10172542,0.4074223985);(91.05477522,0.742972419);(93.07042529,0.625352493);(95.04968984,0.3710555997);(95.08607535,0.562669284);(97.06533991,1.220742191);(107.0860754,1.714239035);(109.0653399,3.962822447);(109.1017254,6.277611391);(111.08099,3.761078629);(111.1173755,4.962642716);(113.09664,0.8569961609);(121.1017254,1.118077604);(123.1173755,4.607793579);(135.1173755,13.14304707);(137.09664,0.4985678802);(153.1279402,43.47945523) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (41.03912516,1.961615133);(43.01838972,1.999831363);(45.03403978,1.025357816);(51.0234751,1.318116459);(53.03912516,1.010552913);(57.07042529,1.779357709);(67.01838972,3.119619693);(67.05477522,4.075310072);(69.03403978,1.824146918);(69.07042529,6.788261622);(79.05477522,1.374256244);(81.07042529,2.593474869);(83.04968984,5.881004773);(83.08607535,3.493232334);(85.06533991,1.090287902);(85.10172542,0.7733424308);(91.05477522,1.489998362);(93.07042529,1.071577677);(95.04968984,1.321975149);(95.08607535,1.258649346);(97.06533991,4.060861899);(107.0860754,3.811453922);(109.0653399,2.432097737);(109.1017254,9.142952961);(111.08099,1.703160116);(111.1173755,2.214176989);(113.09664,2.039278733);(123.1173755,2.511991859);(135.1173755,10.17518132);(137.09664,0.6817930819);(153.1279402,15.9770826) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (41.03912516,7.202059641);(43.01838972,1.307396323);(43.05477522,1.113762417);(51.0234751,8.212387474);(53.03912516,12.17451394);(55.05477522,4.037432563);(57.07042529,2.743123516);(65.03912516,0.8418523046);(67.01838972,10.31519768);(67.05477522,14.05453651);(69.03403978,3.83159846);(69.07042529,7.794572547);(71.08607535,0.8651054248);(77.03912516,1.002333298);(79.05477522,0.9105585912);(81.07042529,3.022240202);(83.04968984,3.118925764);(83.08607535,2.060982129);(85.10172542,0.5371226857);(91.05477522,0.7326081417);(93.07042529,2.113616964);(95.04968984,0.5430649356);(95.08607535,1.218537549);(97.06533991,0.676645806);(107.0860754,2.682873054);(109.1017254,1.999997411);(111.1173755,0.9795041459);(119.0860754,0.8492066905);(121.1017254,0.9047011861);(123.1173755,1.573715064);(137.09664,0.5798275777) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (17.00273965,0.0629461207);(29.00273965,1.32280364);(31.01838972,0.1429717335);(39.0234751,0.0164097287);(41.00273965,0.2766353979);(41.03912516,0.0762837027);(43.01838972,0.1324167124);(43.05477522,0.0195765522);(45.03403978,0.0849603123);(55.05477522,0.1100861793);(67.01838972,0.0350077224);(67.05477522,0.0345321995);(69.03403978,0.1296246581);(69.07042529,0.0982807091);(81.03403978,0.0212094157);(81.07042529,0.0351199472);(83.04968984,0.1052471361);(83.08607535,0.0451957262);(93.07042529,0.0591161387);(95.04968984,0.0305645098);(105.0704253,0.0170636973);(107.0496898,0.243261567);(107.0860754,0.392976771);(109.0653399,0.3390698974);(109.1017254,0.5870182021);(111.08099,0.3921067672);(119.0860754,0.1431152363);(121.1017254,0.3222672498);(133.1017254,5.272507139);(135.08099,0.2053204171);(151.1122901,89.24630481) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (17.00273965,0.7756786571);(25.00782503,0.2238270953);(29.00273965,0.7483112063);(31.01838972,0.2022594426);(39.0234751,0.1824005345);(41.00273965,2.765623365);(41.03912516,0.251079186);(43.01838972,1.127246659);(43.05477522,0.1515467931);(45.03403978,0.3699256697);(55.05477522,0.5530952803);(67.01838972,0.1703783959);(67.05477522,0.2527243935);(69.03403978,0.29394291);(69.07042529,0.4408109602);(81.03403978,0.1785290066);(81.07042529,0.3779451073);(83.04968984,0.4649697072);(83.08607535,0.1940929213);(93.07042529,0.4811862565);(95.04968984,0.170741033);(107.0496898,0.6026890516);(107.0860754,0.7345131552);(109.0653399,1.848011229);(109.1017254,1.786042852);(111.08099,1.370623227);(119.0860754,2.868471057);(121.1017254,5.210572012);(133.1017254,9.16338458);(135.08099,0.4826220257);(151.1122901,65.55675623) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (39.0234751,1.299569286);(41.00273965,15.09416154);(41.03912516,1.096958148);(43.01838972,3.971553351);(51.0234751,1.181741588);(53.03912516,1.641807346);(55.05477522,6.592522601);(65.00273965,1.143313298);(65.03912516,2.618784666);(67.01838972,1.89418027);(67.05477522,3.823685786);(69.03403978,1.49546008);(69.07042529,1.77726615);(79.05477522,1.129968634);(81.03403978,1.64918441);(81.07042529,1.503019257);(83.04968984,2.522485196);(83.08607535,1.554261332);(93.07042529,2.751004118);(95.04968984,1.090728204);(105.0704253,3.590011263);(107.0860754,3.757451522);(109.0653399,1.079798571);(109.1017254,5.081518799);(117.0704253,1.561842901);(119.0496898,1.90187305);(119.0860754,4.645750698);(121.1017254,4.427238661);(133.1017254,7.757092894);(135.08099,5.466571823);(151.1122901,4.899194558) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (107.08662,100.0);(109.10227,72.04);(133.10227,47.24);(151.11284,98.18) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (107.08662,31.25);(109.10227,16.52);(119.08662,15.19);(121.10227,33.55);(123.11792,100.0);(151.11284,9.36) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00329,81.16);(43.01894,15.73);(63.02402,50.02);(65.00329,31.99);(65.03967,100.0);(65.03967,100.0);(67.01894,85.85);(67.05532,20.88);(67.05532,20.88);(79.05532,48.08);(81.07097,20.23);(91.05532,15.51);(91.05532,15.51);(91.05532,15.51);(93.07097,22.58);(93.07097,22.58);(93.07097,22.58);(103.05532,18.37);(105.07097,11.91);(107.08662,33.34);(117.07097,16.06);(117.07097,16.06);(119.08662,11.42) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (55.05423,54.65);(55.05423,54.65);(67.05423,27.94);(67.05423,27.94);(69.06988,100.0);(69.06988,100.0);(79.05423,32.24);(79.05423,32.24);(81.06988,79.24);(83.08553,55.19);(93.06988,19.93);(93.06988,19.93);(93.06988,19.93);(97.06479,17.24);(109.10118,25.31);(111.11683,23.6);(135.11683,12.12) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (41.03858,68.64);(55.05423,68.99);(55.05423,68.99);(65.03858,35.35);(65.03858,35.35);(67.05423,27.83);(67.05423,27.83);(69.06988,52.83);(69.06988,52.83);(79.05423,100.0);(79.05423,100.0);(81.06988,98.43);(83.08553,53.9);(91.05423,16.3);(91.05423,16.3);(91.05423,16.3);(93.06988,20.3);(93.06988,20.3);(93.06988,20.3);(105.06988,19.01) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (39.02293,44.99);(41.03858,100.0);(43.05423,23.44);(55.05423,52.89);(55.05423,52.89);(65.03858,34.4);(65.03858,34.4);(67.05423,70.61);(67.05423,70.61);(69.06988,29.26);(69.06988,29.26);(77.03858,34.57);(79.05423,59.06);(79.05423,59.06);(81.06988,51.45);(91.05423,90.01);(91.05423,90.01);(91.05423,90.01);(93.06988,18.24);(93.06988,18.24);(93.06988,18.24) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Grape | Fruit, Berries | Publications | Show | |
| Grape wine | Beverages, Alcoholic | Publications | Show | |
| Mandarin orange (Clementine, Tangerine) | Fruit, Citrus | 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