1.0 2020-04-02 17:52:32 UTC 2025-11-19 03:07:55 UTC FDB097362 Sinensal-alpha C28H36O15 612.581 612.205420459 (2E,6E,9E)-2,6,10-trimethyldodeca-2,6,9,11-tetraenal α-sinensal OC[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]1O InChI=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/s1 HTUYMKDNLBAKCJ-RWWNSMJISA-N belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Sesquiterpenoids Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Aliphatic acyclic compounds Enals Hydrocarbon derivatives Medium-chain aldehydes Organic oxides 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 Sesquiterpenoids (C15) sesquiterpenoid logp 5.06 ALOGPS logs -4.13 ALOGPS solubility 1.62e-02 g/l ALOGPS logp 4.17 ChemAxon pka_strongest_basic -4.2 ChemAxon iupac (2E,6E,9E)-2,6,10-trimethyldodeca-2,6,9,11-tetraenal ChemAxon average_mass 612.581 ChemAxon mono_mass 612.205420459 ChemAxon smiles OC[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]1O ChemAxon formula C28H36O15 ChemAxon inchi InChI=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/s1 ChemAxon inchikey HTUYMKDNLBAKCJ-RWWNSMJISA-N ChemAxon polar_surface_area 17.07 ChemAxon refractivity 74.05 ChemAxon polarizability 27.11 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 5964 Specdb::CMs 135217 Specdb::CMs 142951 Specdb::MsMs 241351 Specdb::MsMs 241352 Specdb::MsMs 241353 Specdb::MsMs 243406 Specdb::MsMs 243407 Specdb::MsMs 243408 Specdb::MsMs 2470740 Specdb::MsMs 2470741 Specdb::MsMs 2470742 Specdb::MsMs 2495156 Specdb::MsMs 2495157 Specdb::MsMs 2495158 HMDB0013693 Milk (Cow) Type 2 specific 1.235 1.54 1.02 uM Sweet orange Type 1 specific Citrus sinensis 2711