Sinensal-alpha
precursor
Showing entry for Sinensal-alpha
Identification
- PhytoHub ID
- PHUB000148
- Name
- Sinensal-alpha
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 218.34
- Monoisotopic Mass
- 218.167065328
- Chemical Formula
- C15H22O
- IUPAC Name
- (2E,6E,9E)-2,6,10-trimethyldodeca-2,6,9,11-tetraenal
- InChI Key
- PFSTYGCNVAVZBK-JQGMZEBDSA-N
- InChI Identifier
InChI=1S/C15H22O/c1-5-13(2)8-6-9-14(3)10-7-11-15(4)12-16/h5,8-9,11-12H,1,6-7,10H2,2-4H3/b13-8+,14-9+,15-11+
- SMILES
C\C(CC\C=C(/C)C=O)=C/C\C=C(/C)C=C
- Structure
Structure for Sinensal-alpha
Calculated Properties
- Solubility (ALOGPS)
- 1.62e-02 g/l
- LogS (ALOGPS)
- -4.13
- LogP (ALOGPS)
- 5.06
- Hydrogen Acceptors
- 1
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 7
- Polar Surface Area
- 17.07
- Refractivity
- 74.0459
- Polarizability
- 26.967683789443512
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -4.173218683361245
- 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
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
- ["Enals", "Hydrocarbon derivatives", "Medium-chain aldehydes", "Organic oxides"]
- External Descriptor Annotations
- ["Sesquiterpenoids (C15)", "sesquiterpenoid"]
- Substituent Names
- ["Aldehyde", "Aliphatic acyclic compound", "Alpha,beta-unsaturated aldehyde", "Carbonyl group", "Enal", "Farsesane sesquiterpenoid", "Hydrocarbon derivative", "Medium-chain aldehyde", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Sesquiterpenoid"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (39.02292522,3.026130996);(41.03857442,4.103393081);(51.02292522,1.953093738);(53.03857442,6.371567227);(55.05422362,5.387912532);(57.03348852,1.671391349);(67.05422362,3.416031868);(69.06987282,1.782874496);(81.03348852,2.143489979);(81.06987282,2.106570013);(83.04913772,3.748901342);(93.06987282,6.319422198);(95.08552202,5.25594564);(107.085522,1.681466837);(119.085522,3.24097932);(121.1011712,4.143311803);(123.0804361,2.585708307);(123.1168204,1.600720666);(125.0960853,2.41427885);(133.1011712,2.426100082);(135.0804361,1.620366089);(135.1168204,3.339839235);(137.0960853,2.144041023);(151.1117345,2.948527417);(163.1117345,1.958287162);(189.163768,4.385808714);(191.1430329,1.669340996);(202.1352083,2.833301654);(203.1430329,9.935999709);(204.1464424,1.589165426);(217.1586821,2.196032254) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (25.00727602,1.005520709);(27.02292522,0.9541772732);(39.02292522,1.482368025);(41.03857442,1.695743003);(53.03857442,2.961704252);(55.05422362,2.498761156);(65.03857442,1.357443399);(67.05422362,2.760735218);(69.06987282,1.230287905);(81.03348852,1.013587437);(81.06987282,1.237335187);(83.04913772,1.640712246);(93.06987282,3.039930865);(95.08552202,2.493094697);(107.085522,0.8179381867);(119.085522,1.10366742);(121.1011712,1.760046197);(123.0804361,1.310178289);(123.1168204,0.8107983518);(125.0960853,1.222882514);(133.1011712,1.142052329);(135.0804361,0.8207491675);(135.1168204,1.59731958);(137.0960853,1.086614837);(151.1117345,1.493490539);(163.1117345,0.9919132285);(189.163768,2.221503447);(191.1430329,0.8455559781);(202.1352083,1.43512629);(203.1430329,5.033112623);(204.1464424,0.8049968597) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (25.00727602,1.005520709);(27.02292522,0.9541772732);(39.02292522,1.482368025);(41.03857442,1.695743003);(53.03857442,2.961704252);(55.05422362,2.498761156);(65.03857442,1.357443399);(67.05422362,2.760735218);(69.06987282,1.230287905);(81.03348852,1.013587437);(81.06987282,1.237335187);(83.04913772,1.640712246);(93.06987282,3.039930865);(95.08552202,2.493094697);(107.085522,0.8179381867);(119.085522,1.10366742);(121.1011712,1.760046197);(123.0804361,1.310178289);(123.1168204,0.8107983518);(125.0960853,1.222882514);(133.1011712,1.142052329);(135.0804361,0.8207491675);(135.1168204,1.59731958);(137.0960853,1.086614837);(151.1117345,1.493490539);(163.1117345,0.9919132285);(189.163768,2.221503447);(191.1430329,0.8455559781);(202.1352083,1.43512629);(203.1430329,5.033112623);(204.1464424,0.8049968597) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (51.0234751,1.371915983);(53.03912516,2.929205296);(55.01838972,1.628879704);(55.05477522,1.970866756);(57.03403978,3.47853074);(67.05477522,1.98765338);(81.07042529,1.732448);(83.04968984,1.51159704);(93.07042529,1.743525437);(95.08607535,1.551652385);(97.06533991,0.8306893873);(121.0653399,1.142221885);(121.1017254,1.189086094);(123.08099,2.146776579);(125.09664,1.660123439);(135.1173755,1.465245346);(137.09664,1.40016925);(149.1330255,1.453711338);(151.1122901,1.322552291);(161.1330255,2.916638265);(163.1122901,1.491565381);(163.1486756,2.796282488);(165.1279402,1.461091548);(187.1486756,1.694693997);(189.1279402,1.138101237);(189.1643257,3.210127858);(191.1435902,0.8862125949);(193.1592403,1.218756762);(201.1643257,5.896373228);(203.1435902,1.305980175);(219.1748904,43.46732614) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (51.0234751,8.363323031);(53.03912516,5.569547104);(55.05477522,2.065385049);(67.05477522,8.433385575);(69.07042529,1.660912392);(79.05477522,1.822162178);(81.07042529,6.426074766);(83.04968984,4.060780606);(91.05477522,2.510403635);(93.07042529,3.185597006);(95.08607535,2.426034839);(97.06533991,1.876970927);(117.0704253,1.81793255);(119.0860754,1.939063517);(121.0653399,3.332112827);(121.1017254,1.840194008);(123.08099,2.013143588);(131.0860754,2.403001676);(133.1017254,1.650377619);(135.1173755,3.410536949);(137.09664,3.175517124);(149.1330255,2.771134293);(151.1122901,2.261143857);(161.1330255,4.346765475);(163.1122901,2.1250184);(163.1486756,2.013010963);(165.1279402,1.971649433);(165.1643257,1.856829695);(201.1643257,2.861710684);(203.1435902,2.055263193);(219.1748904,7.755017041) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (41.03912516,1.995601273);(51.0234751,12.43822506);(53.03912516,18.41725387);(55.01838972,3.599151505);(55.05477522,6.749002776);(57.03403978,2.177691783);(65.03912516,1.57904766);(67.05477522,11.82582162);(69.07042529,2.314029838);(71.04968984,0.7614753933);(77.03912516,2.501019457);(79.05477522,2.927326693);(81.03403978,3.092332203);(81.07042529,6.041269282);(83.04968984,2.314748857);(83.08607535,1.143620708);(91.05477522,0.6761508125);(93.07042529,1.981558114);(95.08607535,1.688988051);(105.0704253,1.330696335);(107.0860754,2.283634252);(119.0860754,1.238749481);(121.0653399,0.8550468784);(121.1017254,1.879319876);(123.1173755,0.7158081441);(135.1173755,0.9016044347);(165.1279402,0.981448141);(187.1486756,1.788450848);(189.1279402,0.8976209333);(191.1435902,0.6789609778);(203.1435902,2.22434474) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (29.00273965,0.6621273764);(31.01838972,0.1008496462);(51.0234751,0.1172188281);(53.00273965,0.1052082384);(53.03912516,0.2845962483);(55.01838972,0.4898066389);(55.05477522,0.2725717891);(57.03403978,0.2500897708);(67.05477522,0.1100126516);(69.03403978,0.1092756707);(81.07042529,0.0992493283);(83.04968984,0.097833923);(93.07042529,0.1319382213);(95.08607535,0.1205104664);(121.0653399,0.116830117);(121.1017254,0.1375504555);(123.08099,0.2831870478);(125.09664,0.2538521246);(135.1173755,0.1105285648);(137.09664,0.1072823939);(151.1122901,0.097833923);(159.1173755,0.1288543246);(161.1330255,0.1982435709);(163.1122901,0.1314366305);(163.1486756,0.1032817281);(165.1279402,0.108771399);(187.1486756,0.2117419001);(191.1435902,0.3011798749);(199.1486756,2.394267115);(201.1279402,1.167575929);(217.1592403,91.1962941) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (29.00273965,0.4285975215);(39.0234751,0.4941240884);(51.0234751,0.3204791532);(53.00273965,0.9925401841);(53.03912516,0.5036967786);(55.01838972,1.680730465);(55.05477522,0.7577834548);(57.03403978,1.324556176);(67.05477522,0.5791313897);(69.03403978,0.5163701117);(81.07042529,0.4436323651);(83.04968984,0.3528482439);(93.07042529,0.4518875776);(95.08607535,0.4389726013);(121.1017254,0.4368376147);(123.08099,0.4314405088);(125.09664,0.543565469);(135.1173755,0.5857998479);(137.09664,0.4210167067);(151.1122901,0.3528482439);(159.1173755,0.7320487868);(161.1330255,1.680300798);(163.1122901,0.4225991738);(163.1486756,0.6675537993);(185.1330255,2.483713209);(187.1486756,5.457069635);(189.1279402,0.4264354803);(191.1435902,0.9619887541);(199.1486756,4.729699581);(201.1279402,2.042157222);(217.1592403,68.33957506) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (29.00273965,1.594172801);(39.0234751,3.926699378);(51.0234751,2.573302044);(53.00273965,6.100194277);(53.03912516,2.56167858);(55.01838972,11.63315435);(55.05477522,1.56776964);(57.03403978,3.599252769);(65.03912516,2.192870923);(67.05477522,3.616026642);(69.03403978,1.906437872);(93.07042529,2.254232397);(95.08607535,1.597484961);(105.0704253,1.504644358);(107.0860754,1.910460659);(119.0860754,2.829000286);(121.0653399,2.158186534);(121.1017254,1.999652939);(131.0860754,1.524264438);(135.1173755,3.124737246);(145.1017254,2.046682877);(147.1173755,2.750824129);(159.1173755,2.552643933);(161.1330255,3.645627015);(171.1173755,5.106028715);(185.09664,3.84702161);(185.1330255,3.161118201);(187.1486756,3.761307195);(199.1486756,2.828733055);(201.1279402,7.817718222);(217.1592403,2.308071952) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (65.03858,20.93);(65.03858,20.93);(67.05423,27.17);(67.05423,27.17);(69.06988,28.92);(69.06988,28.92);(75.02293,20.67);(75.02293,20.67);(79.05423,37.99);(79.05423,37.99);(79.05423,37.99);(81.06988,77.72);(81.06988,77.72);(91.05423,37.12);(91.05423,37.12);(93.06988,66.11);(93.06988,66.11);(95.04914,31.87);(95.08553,81.03);(95.08553,81.03);(97.06479,27.34);(105.06988,37.45);(105.06988,37.45);(105.06988,37.45);(105.06988,37.45);(107.08553,43.55);(107.08553,43.55);(107.08553,43.55);(109.10118,50.72);(109.10118,50.72);(117.06988,51.87);(117.06988,51.87);(119.08553,60.94);(119.08553,60.94);(121.10118,85.45);(121.10118,85.45);(125.09609,21.78);(131.08553,69.56);(131.08553,69.56);(131.08553,69.56);(133.06479,36.46);(133.06479,36.46);(133.10118,51.11);(133.10118,51.11);(135.08044,41.12);(135.11683,31.91);(135.11683,31.91);(161.13248,58.33);(161.13248,58.33);(163.11174,100.0);(165.12739,59.06);(201.16378,29.37);(219.17434,86.35) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (55.05423,33.07);(67.05423,21.43);(67.05423,21.43);(69.06988,13.6);(69.06988,13.6);(75.02293,14.88);(75.02293,14.88);(77.03858,13.92);(77.03858,13.92);(79.05423,73.88);(79.05423,73.88);(79.05423,73.88);(81.06988,73.78);(81.06988,73.78);(83.08553,24.08);(83.08553,24.08);(89.03858,34.57);(89.03858,34.57);(91.05423,100.0);(91.05423,100.0);(93.03349,24.21);(93.06988,63.46);(93.06988,63.46);(95.04914,19.86);(95.08553,45.56);(95.08553,45.56);(103.05423,39.28);(103.05423,39.28);(103.05423,39.28);(103.05423,39.28);(105.06988,54.6);(105.06988,54.6);(105.06988,54.6);(105.06988,54.6);(107.08553,84.26);(107.08553,84.26);(107.08553,84.26);(109.10118,26.96);(109.10118,26.96);(119.08553,41.95);(119.08553,41.95);(121.10118,39.78);(121.10118,39.78);(131.08553,18.2);(131.08553,18.2);(131.08553,18.2);(133.10118,32.07);(133.10118,32.07) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (41.03858,12.16);(53.03858,22.66);(55.05423,74.38);(65.03858,27.48);(65.03858,27.48);(67.05423,70.48);(67.05423,70.48);(69.06988,11.33);(69.06988,11.33);(75.02293,30.24);(75.02293,30.24);(77.03858,19.99);(77.03858,19.99);(79.05423,81.87);(79.05423,81.87);(79.05423,81.87);(81.06988,55.29);(81.06988,55.29);(89.03858,34.52);(89.03858,34.52);(91.05423,100.0);(91.05423,100.0);(93.03349,14.52);(93.06988,74.54);(93.06988,74.54);(95.08553,42.62);(95.08553,42.62);(103.05423,23.57);(103.05423,23.57);(103.05423,23.57);(103.05423,23.57);(105.06988,35.13);(105.06988,35.13);(105.06988,35.13);(105.06988,35.13);(107.08553,23.54);(107.08553,23.54);(107.08553,23.54);(117.06988,26.18);(117.06988,26.18);(119.08553,26.5);(119.08553,26.5);(121.10118,26.3);(121.10118,26.3);(131.08553,29.39);(131.08553,29.39);(131.08553,29.39);(133.10118,10.77);(133.10118,10.77) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (109.10227,7.2);(109.10227,7.2);(161.13357,18.45);(161.13357,18.45);(185.13357,4.71);(187.14922,5.95);(189.16487,39.44);(191.14414,5.48);(199.14922,15.19);(217.15979,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (65.03967,12.26);(65.03967,12.26);(67.05532,16.14);(67.05532,16.14);(69.03459,12.79);(91.05532,20.61);(91.05532,20.61);(93.07097,32.57);(93.07097,32.57);(95.08662,8.3);(95.08662,8.3);(105.07097,14.94);(105.07097,14.94);(105.07097,14.94);(107.08662,21.77);(109.10227,21.58);(109.10227,21.58);(117.07097,8.93);(117.07097,8.93);(119.08662,20.03);(119.08662,20.03);(119.08662,20.03);(121.10227,65.92);(121.10227,65.92);(133.10227,16.7);(133.10227,16.7);(135.11792,36.12);(135.11792,36.12);(137.09719,8.42);(163.14922,18.01);(163.14922,18.01);(185.13357,12.87);(187.14922,24.97);(189.16487,50.67);(199.14922,10.34);(201.12849,7.78);(201.12849,7.78);(201.12849,7.78);(201.12849,7.78);(215.14414,8.72);(217.15979,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (65.03967,62.69);(65.03967,62.69);(67.05532,92.98);(67.05532,92.98);(69.03459,34.34);(91.05532,26.53);(91.05532,26.53);(93.07097,29.82);(93.07097,29.82);(105.07097,27.74);(105.07097,27.74);(105.07097,27.74);(107.08662,38.25);(109.10227,76.25);(109.10227,76.25);(115.05532,20.97);(117.07097,27.92);(117.07097,27.92);(119.08662,27.72);(119.08662,27.72);(119.08662,27.72);(121.10227,53.05);(121.10227,53.05);(123.11792,15.97);(123.11792,15.97);(131.08662,34.44);(131.08662,34.44);(133.10227,21.12);(133.10227,21.12);(135.11792,16.36);(135.11792,16.36);(159.11792,31.33);(159.11792,31.33);(161.13357,100.0);(161.13357,100.0);(163.14922,43.74);(163.14922,43.74);(173.13357,40.57);(173.13357,40.57);(173.13357,40.57);(173.13357,40.57);(185.13357,20.65);(187.14922,41.59);(189.16487,41.94) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Sweet orange | 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