1.02020-04-02 17:52:32 UTC2020-04-02 17:52:33 UTCFDB097362Sinensal-alphaC28H36O15612.581612.205420459(2E,6E,9E)-2,6,10-trimethyldodeca-2,6,9,11-tetraenalα-sinensalOC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O.COC1=CC=C(C=C1)[C@H]1CC(=O)C2=C(O1)C=C(O)C=C2O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]1OInChI=1S/C22H24O10.C6H12O5/c1-29-12-4-2-10(3-5-12)14-8-13(25)18-15(30-14)6-11(24)7-16(18)31-22-21(28)20(27)19(26)17(9-23)32-22;7-1-4-6(10)5(9)3(8)2-11-4/h2-7,14,17,19-24,26-28H,8-9H2,1H3;3-10H,1-2H2/t14-,17+,19-,20+,21-,22-;3-,4+,5+,6+/m10/s1HTUYMKDNLBAKCJ-RWWNSMJISA-N belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.SesquiterpenoidsOrganic compoundsLipids and lipid-like moleculesPrenol lipidsSesquiterpenoidsAliphatic acyclic compoundsEnalsHydrocarbon derivativesMedium-chain aldehydesOrganic oxidesAldehydeAliphatic acyclic compoundAlpha,beta-unsaturated aldehydeCarbonyl groupEnalFarsesane sesquiterpenoidHydrocarbon derivativeMedium-chain aldehydeOrganic oxideOrganic oxygen compoundOrganooxygen compoundSesquiterpenoidSesquiterpenoids (C15)sesquiterpenoidlogp5.06logs-4.13solubility1.62e-02 g/llogp4.17pka_strongest_basic-4.2iupac(2E,6E,9E)-2,6,10-trimethyldodeca-2,6,9,11-tetraenalaverage_mass612.581mono_mass612.205420459smilesOC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O.COC1=CC=C(C=C1)[C@H]1CC(=O)C2=C(O1)C=C(O)C=C2O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]1OformulaC28H36O15inchiInChI=1S/C22H24O10.C6H12O5/c1-29-12-4-2-10(3-5-12)14-8-13(25)18-15(30-14)6-11(24)7-16(18)31-22-21(28)20(27)19(26)17(9-23)32-22;7-1-4-6(10)5(9)3(8)2-11-4/h2-7,14,17,19-24,26-28H,8-9H2,1H3;3-10H,1-2H2/t14-,17+,19-,20+,21-,22-;3-,4+,5+,6+/m10/s1inchikeyHTUYMKDNLBAKCJ-RWWNSMJISA-Npolar_surface_area17.07refractivity74.05polarizability27.11rotatable_bond_count7acceptor_count1donor_count0physiological_charge0formal_charge0Specdb::CMs5964Specdb::CMs135217Specdb::CMs142951Specdb::MsMs241351Specdb::MsMs241352Specdb::MsMs241353Specdb::MsMs243406Specdb::MsMs243407Specdb::MsMs243408Specdb::MsMs2470740Specdb::MsMs2470741Specdb::MsMs2470742Specdb::MsMs2495156Specdb::MsMs2495157Specdb::MsMs2495158Milk (Cow)Type 2specific1.2351.541.02uMSweet orangeType 1specificCitrus sinensis2711