Zingiberene
precursor
Showing entry for Zingiberene
Identification
- PhytoHub ID
- PHUB000154
- Name
- Zingiberene
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 204.357
- Monoisotopic Mass
- 204.187800773
- Chemical Formula
- C15H24
- IUPAC Name
- (5R)-2-methyl-5-[(2S)-6-methylhept-5-en-2-yl]cyclohexa-1,3-diene
- InChI Key
- KKOXKGNSUHTUBV-LSDHHAIUSA-N
- InChI Identifier
InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8-10,14-15H,5,7,11H2,1-4H3/t14-,15+/m0/s1
- SMILES
[H][C@@]1(CC=C(C)C=C1)[C@@H](C)CCC=C(C)C
- Structure
Structure for Zingiberene
Calculated Properties
- Solubility (ALOGPS)
- 6.31e-03 g/l
- LogS (ALOGPS)
- -4.51
- LogP (ALOGPS)
- 5.77
- Hydrogen Acceptors
- 0
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 4
- Polar Surface Area
- 0.0
- Refractivity
- 71.622
- Polarizability
- 25.837598230990892
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- Not Available
- pKa (strongest acidic)
- Not Available
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- Yes
- MDDR-like Rule
- No
External Links
- ChEBI
- 10115
- PubChem
- 92776
- Chemistry Dashboard
- DTXSID00197808
- PeakForestCompound
- 000144
Taxonomy as Food Phytochemical
- Family
- Terpenoids
- Class
- Sesquiterpenoids
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Prenol lipids
- Super-class
- Lipids and lipid-like molecules
- Sub-class
- Sesquiterpenoids
- Direct Parent Name
- Sesquiterpenoids
- Alternative Parent Names
- ["Branched unsaturated hydrocarbons", "Cyclic olefins", "Unsaturated aliphatic hydrocarbons"]
- External Descriptor Annotations
- ["Bisabolane sesquiterpenoids", "Sesquiterpenoids (C15)", "cycloalkene", "sesquiterpene"]
- Substituent Names
- ["Aliphatic homomonocyclic compound", "Bisabolane sesquiterpenoid", "Branched unsaturated hydrocarbon", "Cyclic olefin", "Hydrocarbon", "Olefin", "Sesquiterpenoid", "Unsaturated aliphatic hydrocarbon", "Unsaturated hydrocarbon"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (27.02292522,2.423937057);(29.03857442,1.460323883);(39.02292522,2.488552894);(41.03857442,6.851004604);(43.05422362,3.348498069);(53.03857442,1.441930757);(55.05422362,3.469115453);(67.05422362,2.028258455);(68.06204822,1.111430559);(69.06987282,3.782347513);(79.05422362,1.258358417);(81.06987282,1.555074893);(83.08552202,1.733740397);(91.05422362,8.902239339);(92.06204822,2.376569893);(93.06987282,19.72043001);(94.07327772,1.571868525);(95.08552202,1.089561957);(109.1011712,1.81116185);(111.1168204,3.33339006);(119.085522,2.367040261);(121.1011712,4.288804216);(123.1168204,1.093076708);(133.1011712,1.228270137);(135.1168204,2.352043976);(149.1324696,1.442532484);(161.1324696,1.87541851);(163.1481188,1.554159124);(188.1559434,1.582720926);(189.163768,9.016684107);(190.167181,1.441454962) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (43.05477522,0.5564477695);(53.03912516,0.5816492746);(55.05477522,1.149250576);(57.07042529,0.6806228275);(67.05477522,0.4964317543);(69.07042529,1.815277531);(81.07042529,0.9227772395);(83.08607535,1.819726459);(85.10172542,0.5940007695);(93.07042529,2.173978176);(95.08607535,1.509762048);(109.1017254,0.9131663341);(111.1173755,2.047008856);(113.1330255,0.8637700003);(119.0860754,0.6894493318);(121.1017254,1.766658602);(123.1173755,1.059452166);(133.1017254,0.6263089796);(135.1173755,1.907992775);(137.1330255,1.078220797);(139.1486756,0.7765807932);(147.1173755,0.6455069847);(149.1330255,2.523771909);(151.1486756,1.037583628);(161.1330255,5.777759942);(163.1486756,5.599438687);(165.1643257,1.927896875);(177.1643257,0.7119629066);(179.1799757,1.738220284);(189.1643257,1.416272659);(205.1956258,54.59305307) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (41.03912516,1.348563573);(53.03912516,2.668743565);(55.05477522,2.645143031);(57.07042529,1.495244942);(67.05477522,2.093462673);(69.07042529,6.142958788);(79.05477522,2.952707511);(81.07042529,4.310295217);(83.08607535,4.188930279);(93.07042529,3.0682193);(95.08607535,1.720570101);(107.0860754,2.065199819);(109.1017254,1.883340562);(111.1173755,2.481037079);(119.0860754,2.218522012);(121.1017254,3.201419058);(123.1173755,3.457673831);(125.1330255,2.746195068);(133.1017254,2.250178688);(135.1173755,4.680361536);(137.1330255,2.362554811);(139.1486756,1.38461512);(147.1173755,2.941654446);(149.1330255,6.834171053);(151.1486756,1.457276535);(161.1330255,3.302690621);(163.1486756,3.443664847);(165.1643257,3.984051365);(179.1799757,1.80486953);(189.1643257,1.749342389);(205.1956258,13.11634265) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (41.03912516,3.154248109);(51.0234751,3.289499184);(53.03912516,11.15668944);(55.05477522,8.182849686);(57.07042529,1.879481927);(65.03912516,0.9035405004);(67.05477522,10.64226907);(69.07042529,9.182411443);(77.03912516,3.344368566);(79.05477522,3.431278356);(81.07042529,5.024279063);(83.08607535,2.651381644);(85.10172542,1.104375468);(93.07042529,1.602977969);(95.08607535,1.408735767);(107.0860754,1.208010235);(119.0860754,2.879081583);(121.1017254,5.72205725);(123.1173755,1.680892671);(133.1017254,1.382619413);(135.1173755,1.040386104);(137.1330255,1.283162815);(147.1173755,2.104901484);(149.1330255,1.766658876);(161.1330255,1.485665089);(163.1486756,1.540748805);(165.1643257,1.333146973);(175.1486756,1.169576571);(177.1643257,1.792307658);(179.1799757,2.206706698);(189.1643257,4.445691573) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (25.00782503,0.1132273398);(41.03912516,0.0802225016);(43.05477522,0.020647661);(53.03912516,0.0841413255);(55.05477522,0.1278418239);(67.05477522,0.0331409595);(69.07042529,0.1027416652);(79.05477522,0.1094980044);(81.07042529,0.0653309796);(83.08607535,0.0527179831);(93.07042529,0.0729142747);(109.1017254,0.0239191786);(111.1173755,0.0713660837);(119.0860754,0.0319752398);(121.1017254,0.1841927398);(123.1173755,0.1171196065);(125.1330255,0.0397871933);(133.1017254,0.0280724021);(135.1173755,0.1278252362);(137.1330255,0.2020195175);(145.1017254,0.0171064209);(147.1173755,0.0601295142);(149.1330255,0.083526428);(159.1173755,0.262211401);(161.1330255,0.3734219701);(163.1486756,0.6032304589);(173.1330255,0.0233204655);(175.1486756,0.1020298882);(177.1643257,0.3497334182);(187.1486756,0.5996591077);(203.1799757,95.83692921) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (39.0234751,0.1676499099);(41.03912516,0.295658875);(43.05477522,0.1807608416);(53.03912516,0.2115101286);(55.05477522,0.7037953289);(67.05477522,0.2435030201);(69.07042529,0.5074029891);(77.03912516,0.1339934541);(79.05477522,0.4163011229);(81.07042529,0.2324268659);(83.08607535,0.267592214);(91.05477522,0.1180730063);(93.07042529,0.4268122342);(109.1017254,0.1279399492);(111.1173755,0.3388505058);(119.0860754,0.1813732467);(121.1017254,0.638877638);(123.1173755,0.4068030143);(133.1017254,0.2429945103);(135.1173755,0.6776644402);(137.1330255,0.4164518586);(147.1173755,0.4376146377);(149.1330255,0.2064861542);(159.1173755,0.8493819726);(161.1330255,2.652214032);(163.1486756,3.306473443);(173.1330255,0.1197004378);(175.1486756,0.1316208168);(177.1643257,0.6994620465);(187.1486756,1.315800565);(203.1799757,83.34481074) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (51.0234751,1.424609938);(53.03912516,2.128751801);(55.05477522,5.270976405);(65.03912516,1.847479293);(67.05477522,2.640237711);(69.07042529,1.755444163);(77.03912516,2.256316808);(79.05477522,2.429618233);(81.07042529,1.442392279);(93.07042529,5.543660258);(95.08607535,2.183642159);(105.0704253,2.561809626);(107.0860754,1.346501694);(111.1173755,1.961223585);(117.0704253,2.466980734);(119.0860754,3.782623552);(121.1017254,4.224037408);(123.1173755,1.359119964);(131.0860754,3.756266534);(133.1017254,2.291792448);(135.1173755,3.885621617);(137.1330255,1.862649901);(145.1017254,1.790148934);(147.1173755,3.719373772);(159.1173755,1.313659711);(161.1330255,3.364711);(163.1486756,2.694582829);(171.1173755,6.374300646);(177.1643257,2.225640727);(187.1486756,13.18378585);(203.1799757,6.912040421) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Ginger | Herbs and Spices | 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