1.0 2010-04-08 22:13:46 UTC 2019-11-26 03:16:16 UTC FDB018520 5,8-Epoxy-5,8-dihydro-3-hydroxy-8'-apo-b,y-carotenal Isolated from Valencia orange juice. 5,8-Epoxy-5,8-dihydro-3-hydroxy-8'-apo-b,y-carotenal is found in citrus. C30H40O3 448.6368 448.297745146 (2Z,4E,6E,8E,10E,12E,14Z)-15-(6-hydroxy-4,4,7a-trimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-2-yl)-2,6,11-trimethylhexadeca-2,4,6,8,10,12,14-heptaenal (2Z,4E,6E,8E,10E,12E,14Z)-15-(6-hydroxy-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl)-2,6,11-trimethylhexadeca-2,4,6,8,10,12,14-heptaenal 54899-35-3 C\C(C=O)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(\C)C1OC2(C)CC(O)CC(C)(C)C2=C1 InChI=1S/C30H40O3/c1-22(14-10-16-24(3)21-31)12-8-9-13-23(2)15-11-17-25(4)27-18-28-29(5,6)19-26(32)20-30(28,7)33-27/h8-18,21,26-27,32H,19-20H2,1-7H3/b9-8+,14-10+,15-11+,22-12+,23-13+,24-16-,25-17- DFTUPAXJLNIGJB-UUVOACAKSA-N belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Triterpenoids Organic compounds Lipids and lipid-like molecules Prenol lipids Triterpenoids Aliphatic heteropolycyclic compounds Aldehydes Benzofurans Cyclic alcohols and derivatives Dialkyl ethers Dihydrofurans Enals Hydrocarbon derivatives Organic oxides Oxacyclic compounds Secondary alcohols Alcohol Aldehyde Aliphatic heteropolycyclic compound Alpha,beta-unsaturated aldehyde Benzofuran Carbonyl group Cyclic alcohol Dialkyl ether Dihydrofuran Enal Ether Hydrocarbon derivative Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Secondary alcohol Triterpenoid logp 6.73 ALOGPS logs -5.39 ALOGPS solubility 1.84e-03 g/l ALOGPS logp 5.4 ChemAxon pka_strongest_acidic 15.13 ChemAxon pka_strongest_basic -2.7 ChemAxon iupac (2Z,4E,6E,8E,10E,12E,14Z)-15-(6-hydroxy-4,4,7a-trimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-2-yl)-2,6,11-trimethylhexadeca-2,4,6,8,10,12,14-heptaenal ChemAxon average_mass 448.6368 ChemAxon mono_mass 448.297745146 ChemAxon smiles C\C(C=O)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(\C)C1OC2(C)CC(O)CC(C)(C)C2=C1 ChemAxon formula C30H40O3 ChemAxon inchi InChI=1S/C30H40O3/c1-22(14-10-16-24(3)21-31)12-8-9-13-23(2)15-11-17-25(4)27-18-28-29(5,6)19-26(32)20-30(28,7)33-27/h8-18,21,26-27,32H,19-20H2,1-7H3/b9-8+,14-10+,15-11+,22-12+,23-13+,24-16-,25-17- ChemAxon inchikey DFTUPAXJLNIGJB-UUVOACAKSA-N ChemAxon polar_surface_area 46.53 ChemAxon refractivity 147.01 ChemAxon polarizability 54.97 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 3 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 10144 Specdb::CMs 46211 Specdb::CMs 150264 Specdb::MsMs 57042 Specdb::MsMs 57043 Specdb::MsMs 57044 Specdb::MsMs 112608 Specdb::MsMs 112609 Specdb::MsMs 112610 Specdb::MsMs 2704505 Specdb::MsMs 2704506 Specdb::MsMs 2704507 Specdb::MsMs 3004026 Specdb::MsMs 3004027 Specdb::MsMs 3004028 HMDB39024 #<Reference:0x000055ce2f71a3b0> Citrus Unknown generic