Sinensal-beta
precursor
Showing entry for Sinensal-beta
Identification
- PhytoHub ID
- PHUB000149
- Name
- Sinensal-beta
- 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)-2,6-dimethyl-10-methylidenedodeca-2,6,11-trienal
- InChI Key
- NOPLRNXKHZRXHT-YFVJMOTDSA-N
- InChI Identifier
InChI=1S/C15H22O/c1-5-13(2)8-6-9-14(3)10-7-11-15(4)12-16/h5,9,11-12H,1-2,6-8,10H2,3-4H3/b14-9+,15-11+
- SMILES
C\C(CC\C=C(/C)C=O)=C/CCC(=C)C=C
- Structure
Structure for Sinensal-beta
Calculated Properties
- Solubility (ALOGPS)
- 6.92e-03 g/l
- LogS (ALOGPS)
- -4.50
- LogP (ALOGPS)
- 4.81
- Hydrogen Acceptors
- 1
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 8
- Polar Surface Area
- 17.07
- Refractivity
- 72.9734
- Polarizability
- 26.94294032396855
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -4.173217367722673
- 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 | (41.03857442,1.794146169);(51.02292522,3.342018145);(53.03857442,6.44242236);(54.04639902,1.322924194);(55.05422362,2.581834139);(57.03348852,1.310962178);(65.03857442,5.034806517);(66.04639902,1.298308066);(67.05422362,6.503452301);(69.03348852,2.409164821);(81.03348852,1.673407786);(81.06987282,1.312796215);(83.04913772,7.093585634);(93.06987282,3.495429156);(95.08552202,2.760133687);(119.085522,3.022428354);(121.1011712,10.36925003);(123.0804361,4.645925358);(123.1168204,2.255033015);(125.0960853,2.499998041);(133.1011712,2.451616933);(135.0804361,1.330219558);(135.1168204,2.727175835);(137.0960853,1.622747251);(149.0960853,1.998137979);(150.1039099,1.316380967);(151.1117345,2.940943932);(189.163768,3.452363606);(202.1352083,1.926185293);(203.1430329,7.3375585);(217.1586821,1.72864398) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (27.02292522,1.141229167);(29.00219012,0.7427198308);(41.03857442,1.227898905);(51.02292522,2.049820388);(52.03074982,0.7255590075);(53.03857442,4.985310848);(54.04639902,0.743823965);(55.05422362,2.391767231);(57.03348852,1.046297862);(65.03857442,2.85973081);(66.04639902,0.7299833636);(67.05422362,6.223127947);(69.06987282,1.123101498);(81.03348852,0.8772469838);(83.04913772,1.444879295);(93.06987282,2.808292819);(95.08552202,2.51355319);(119.085522,1.273333708);(121.1011712,1.633397697);(123.0804361,1.13673244);(125.0960853,1.068536793);(133.1011712,1.37874701);(135.0804361,0.7479258377);(135.1168204,1.341372589);(137.0960853,0.9128085692);(149.0960853,1.939854539);(150.1039099,0.740144987);(151.1117345,2.30704793);(189.163768,1.941117108);(202.1352083,1.083012003);(203.1430329,4.125596826) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (51.0234751,0.7577197936);(53.03912516,1.383767709);(55.01838972,1.694416916);(57.03403978,3.597466777);(67.05477522,2.053660336);(81.07042529,1.788671391);(83.04968984,1.552349373);(91.05477522,0.804053669);(93.07042529,1.841893552);(95.08607535,1.641430705);(97.06533991,0.8601569787);(121.0653399,1.177356621);(121.1017254,1.205210857);(123.08099,2.205859165);(125.09664,1.719409422);(135.1173755,1.584058858);(137.09664,1.450360872);(149.1330255,1.512824625);(151.1122901,1.363578692);(159.1173755,0.7620300136);(161.1330255,3.084436854);(163.1486756,2.929445272);(165.1279402,0.8853985221);(187.1486756,1.753016702);(189.1279402,1.177268864);(189.1643257,3.324205636);(191.1435902,0.9167115027);(193.1592403,1.260700141);(201.1643257,6.090327249);(203.1435902,1.800354874);(219.1748904,45.82185806) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (51.0234751,4.614421696);(53.03912516,3.511667318);(55.01838972,1.755219583);(67.05477522,8.787177979);(69.07042529,1.754140713);(79.05477522,1.964685414);(81.07042529,6.654024316);(83.04968984,4.081590856);(91.05477522,2.927627799);(93.07042529,3.531448437);(95.08607535,2.837615429);(97.06533991,1.96751089);(117.0704253,2.09222549);(119.0860754,1.953422585);(121.0653399,3.362093611);(121.1017254,1.877810163);(123.08099,2.000411241);(131.0860754,2.894146533);(133.1017254,1.748416288);(135.1173755,4.025752988);(137.09664,3.335859724);(149.1330255,2.941193927);(151.1122901,2.36755412);(161.1330255,4.785597804);(163.1122901,1.637062861);(163.1486756,2.202231323);(165.1279402,2.147259924);(165.1643257,1.942092107);(201.1643257,3.028801107);(203.1435902,2.830157348);(219.1748904,8.440780427) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (41.03912516,2.439937813);(51.0234751,14.71313726);(53.03912516,16.41054212);(55.01838972,3.78372995);(55.05477522,3.978162863);(57.03403978,2.198705707);(65.03912516,0.9167334628);(67.05477522,12.40614077);(69.07042529,2.346158828);(71.04968984,0.768831257);(77.03912516,2.56013204);(79.05477522,3.08070269);(81.03403978,3.026543157);(81.07042529,6.222766084);(83.04968984,2.143428823);(83.08607535,1.12730423);(93.07042529,2.23892937);(95.08607535,2.023675184);(105.0704253,1.320701635);(107.0860754,2.081638847);(119.0860754,1.29342898);(121.0653399,0.7645131657);(121.1017254,1.786017075);(123.1173755,0.7227311176);(135.1173755,1.973673632);(159.1173755,0.6584959131);(163.1122901,0.9943075396);(187.1486756,1.805747938);(189.1279402,0.9063023181);(191.1435902,0.6855275822);(203.1435902,2.621352649) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (29.00273965,0.6600717862);(31.01838972,0.1005363917);(53.00273965,0.1051508825);(53.03912516,0.1377933476);(55.01838972,0.489265385);(57.03403978,0.2500350097);(59.04968984,0.0935584204);(67.05477522,0.1109684003);(69.03403978,0.1092200291);(81.07042529,0.0994271344);(83.04968984,0.0975293659);(91.05477522,0.0522613901);(93.07042529,0.1312532851);(95.08607535,0.1198195271);(121.0653399,0.1164677165);(121.1017254,0.1380608422);(123.08099,0.2823074201);(125.09664,0.253056569);(135.1173755,0.1096748481);(137.09664,0.1072322421);(151.1122901,0.0975293659);(159.1173755,0.1284549447);(161.1330255,0.1971718837);(163.1486756,0.1026816177);(185.1330255,0.0518379195);(187.1486756,0.2116599289);(189.1279402,0.0555928212);(191.1435902,0.3002423018);(199.1486756,2.385391585);(201.1279402,2.026480644);(217.1592403,90.87926699) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (17.00273965,0.3154227002);(29.00273965,0.4295207611);(39.0234751,0.4856405155);(53.00273965,0.9962903224);(53.03912516,0.4410999494);(55.01838972,1.683592499);(57.03403978,1.331752823);(67.05477522,0.5932079269);(69.03403978,0.5184492081);(81.07042529,0.4486763279);(83.04968984,0.3538993639);(93.07042529,0.4537764998);(95.08607535,0.4375235693);(119.0860754,0.2479719243);(121.0653399,0.2607259104);(121.1017254,0.4470091617);(123.08099,0.4324025743);(125.09664,0.5453661255);(135.1173755,0.5807378931);(137.09664,0.4231662059);(151.1122901,0.3538993639);(159.1173755,0.7331511852);(161.1330255,1.682199179);(163.1486756,0.6648686838);(185.1330255,2.489204828);(187.1486756,5.479862123);(189.1279402,0.4275382311);(191.1435902,0.964854478);(199.1486756,4.721809555);(201.1279402,2.318323317);(217.1592403,68.73805679) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (29.00273965,1.550379741);(39.0234751,3.497373377);(51.0234751,1.967072797);(53.00273965,6.371181884);(53.03912516,2.502130751);(55.01838972,11.58916647);(57.03403978,4.141849686);(65.03912516,2.195081815);(67.05477522,4.241560004);(69.03403978,2.139730863);(79.05477522,1.645999913);(93.07042529,2.202953543);(95.08607535,1.568716633);(107.0860754,1.887113784);(119.0860754,2.383377412);(121.0653399,2.098340217);(121.1017254,2.700527826);(131.0860754,1.680354722);(133.1017254,1.858917936);(135.1173755,3.63755369);(145.1017254,2.259078576);(147.1173755,2.971708455);(159.1173755,2.483374562);(161.1330255,3.291770748);(171.1173755,4.278614233);(185.09664,2.326561151);(185.1330255,3.071793992);(187.1486756,3.773770621);(199.1486756,2.193172364);(201.1279402,9.272596326);(217.1592403,2.218175907) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (109.10227,6.85);(161.13357,17.77);(161.13357,17.77);(187.14922,5.9);(189.16487,38.86);(191.14414,5.44);(199.14922,15.9);(217.15979,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (65.03967,12.48);(65.03967,12.48);(67.05532,16.27);(67.05532,16.27);(69.03459,12.69);(91.05532,20.68);(91.05532,20.68);(93.07097,32.78);(93.07097,32.78);(105.07097,13.63);(105.07097,13.63);(105.07097,13.63);(107.08662,21.61);(109.10227,21.28);(117.07097,8.64);(119.08662,18.66);(119.08662,18.66);(121.10227,66.47);(121.10227,66.47);(133.10227,16.87);(133.10227,16.87);(135.11792,35.94);(135.11792,35.94);(163.14922,17.85);(163.14922,17.85);(185.13357,12.85);(187.14922,24.87);(189.16487,50.68);(199.14922,10.31);(201.12849,9.86);(201.12849,9.86);(201.12849,9.86);(201.12849,9.86);(215.14414,8.97);(217.15979,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (65.03967,69.25);(65.03967,69.25);(67.05532,94.02);(67.05532,94.02);(69.03459,41.43);(91.05532,25.26);(91.05532,25.26);(93.07097,30.79);(93.07097,30.79);(105.07097,35.5);(105.07097,35.5);(105.07097,35.5);(107.08662,39.48);(109.10227,70.52);(115.05532,20.63);(117.07097,28.85);(119.08662,28.21);(119.08662,28.21);(121.10227,55.09);(121.10227,55.09);(123.11792,16.67);(123.11792,16.67);(129.07097,16.91);(129.07097,16.91);(131.08662,32.63);(131.08662,32.63);(133.10227,27.49);(133.10227,27.49);(137.13357,15.1);(137.13357,15.1);(159.11792,32.49);(159.11792,32.49);(161.13357,100.0);(161.13357,100.0);(163.14922,45.7);(163.14922,45.7);(173.13357,32.47);(173.13357,32.47);(173.13357,32.47);(185.13357,25.94);(187.14922,43.03);(189.16487,43.85) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (65.03858,24.52);(65.03858,24.52);(67.05423,24.58);(67.05423,24.58);(69.06988,31.2);(69.06988,31.2);(75.02293,18.54);(75.02293,18.54);(79.05423,53.11);(79.05423,53.11);(79.05423,53.11);(81.06988,93.07);(81.06988,93.07);(91.05423,37.69);(91.05423,37.69);(93.06988,68.81);(93.06988,68.81);(95.04914,24.42);(95.08553,72.39);(95.08553,72.39);(105.06988,20.23);(105.06988,20.23);(105.06988,20.23);(105.06988,20.23);(107.08553,29.57);(107.08553,29.57);(109.10118,33.93);(109.10118,33.93);(117.06988,51.36);(117.06988,51.36);(119.08553,62.65);(119.08553,62.65);(121.10118,88.06);(121.10118,88.06);(131.08553,47.65);(131.08553,47.65);(131.08553,47.65);(133.06479,25.48);(133.06479,25.48);(133.10118,62.18);(133.10118,62.18);(135.08044,26.28);(135.11683,54.06);(135.11683,54.06);(145.10118,19.61);(145.10118,19.61);(145.10118,19.61);(161.13248,64.56);(161.13248,64.56);(163.11174,65.07);(163.14813,17.58);(163.14813,17.58);(201.16378,31.71);(219.17434,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (55.05423,20.26);(67.05423,20.13);(67.05423,20.13);(69.06988,16.97);(69.06988,16.97);(75.02293,13.04);(75.02293,13.04);(79.05423,78.85);(79.05423,78.85);(79.05423,78.85);(81.06988,67.32);(81.06988,67.32);(83.08553,22.52);(83.08553,22.52);(89.03858,36.36);(89.03858,36.36);(91.05423,100.0);(91.05423,100.0);(93.03349,20.69);(93.06988,58.31);(93.06988,58.31);(95.04914,14.91);(95.08553,40.05);(95.08553,40.05);(103.05423,13.27);(103.05423,13.27);(105.06988,36.22);(105.06988,36.22);(105.06988,36.22);(105.06988,36.22);(107.08553,70.43);(107.08553,70.43);(109.10118,30.17);(109.10118,30.17);(119.08553,37.86);(119.08553,37.86);(121.10118,37.88);(121.10118,37.88);(131.08553,15.74);(131.08553,15.74);(131.08553,15.74);(133.10118,23.2);(133.10118,23.2);(135.11683,12.71);(135.11683,12.71) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (53.03858,48.93);(55.05423,41.42);(57.03349,9.98);(65.03858,29.03);(65.03858,29.03);(67.05423,69.75);(67.05423,69.75);(69.06988,12.69);(69.06988,12.69);(75.02293,27.62);(75.02293,27.62);(77.03858,16.25);(77.03858,16.25);(79.05423,83.29);(79.05423,83.29);(79.05423,83.29);(81.06988,57.38);(81.06988,57.38);(89.03858,36.06);(89.03858,36.06);(91.05423,100.0);(91.05423,100.0);(93.03349,16.63);(93.06988,75.83);(93.06988,75.83);(95.04914,11.47);(95.08553,45.84);(95.08553,45.84);(103.05423,15.21);(103.05423,15.21);(105.06988,42.64);(105.06988,42.64);(105.06988,42.64);(105.06988,42.64);(107.08553,25.11);(107.08553,25.11);(117.06988,14.31);(117.06988,14.31);(119.08553,23.78);(119.08553,23.78);(121.10118,22.77);(121.10118,22.77);(131.08553,20.05);(131.08553,20.05);(131.08553,20.05);(133.10118,17.41);(133.10118,17.41) |
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