1.0 2010-04-08 22:05:06 UTC 2019-11-26 02:56:39 UTC FDB001771 (3S,5R,6S)-5,6-Epoxy-5,6-dihydro-3-hydroxy-8'-apo-beta,psi-carotenal (3s,5r,6s)-5,6-epoxy-5,6-dihydro-3-hydroxy-8'-apo-beta,psi-carotenal is a member of the class of compounds known as triterpenoids. Triterpenoids are terpene molecules containing six isoprene units (3s,5r,6s)-5,6-epoxy-5,6-dihydro-3-hydroxy-8'-apo-beta,psi-carotenal is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). (3s,5r,6s)-5,6-epoxy-5,6-dihydro-3-hydroxy-8'-apo-beta,psi-carotenal can be found in sweet orange, which makes (3s,5r,6s)-5,6-epoxy-5,6-dihydro-3-hydroxy-8'-apo-beta,psi-carotenal a potential biomarker for the consumption of this food product. C30H40O3 448.6368 448.297745146 (2E,4E,6E,8E,10E,12E,14E,16E)-17-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-2,6,11,15-tetramethylheptadeca-2,4,6,8,10,12,14,16-octaenal (2E,4E,6E,8E,10E,12E,14E,16E)-17-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-2,6,11,15-tetramethylheptadeca-2,4,6,8,10,12,14,16-octaenal 75715-17-2 O=C\C(C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C InChI=1S/C30H40O3/c1-23(12-8-9-13-24(2)15-11-17-26(4)22-31)14-10-16-25(3)18-19-30-28(5,6)20-27(32)21-29(30,7)33-30/h8-19,22,27,32H,20-21H2,1-7H3/b9-8+,14-10+,15-11+,19-18+,23-12+,24-13+,25-16+,26-17+/t27-,29+,30-/m0/s1 TUSQPOXZYYVVMH-WMRQXDNJSA-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 Cyclic alcohols and derivatives Dialkyl ethers Enals Epoxides Hydrocarbon derivatives Organic oxides Oxacyclic compounds Oxepanes Secondary alcohols Alcohol Aldehyde Aliphatic heteropolycyclic compound Alpha,beta-unsaturated aldehyde Carbonyl group Cyclic alcohol Dialkyl ether Enal Ether Hydrocarbon derivative Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxepane Oxirane Secondary alcohol Triterpenoid logp 6.86 ALOGPS logs -5.51 ALOGPS solubility 1.39e-03 g/l ALOGPS logp 5.67 ChemAxon pka_strongest_acidic 15.14 ChemAxon pka_strongest_basic -2.7 ChemAxon iupac (2E,4E,6E,8E,10E,12E,14E,16E)-17-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-2,6,11,15-tetramethylheptadeca-2,4,6,8,10,12,14,16-octaenal ChemAxon average_mass 448.6368 ChemAxon mono_mass 448.297745146 ChemAxon smiles O=C\C(C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C ChemAxon formula C30H40O3 ChemAxon inchi InChI=1S/C30H40O3/c1-23(12-8-9-13-24(2)15-11-17-26(4)22-31)14-10-16-25(3)18-19-30-28(5,6)20-27(32)21-29(30,7)33-30/h8-19,22,27,32H,20-21H2,1-7H3/b9-8+,14-10+,15-11+,19-18+,23-12+,24-13+,25-16+,26-17+/t27-,29+,30-/m0/s1 ChemAxon inchikey TUSQPOXZYYVVMH-WMRQXDNJSA-N ChemAxon polar_surface_area 49.83 ChemAxon refractivity 147.14 ChemAxon polarizability 55.47 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 3 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 82341 Specdb::MsMs 82342 Specdb::MsMs 82343 Specdb::MsMs 143679 Specdb::MsMs 143680 Specdb::MsMs 143681 Specdb::MsMs 3598414 Specdb::MsMs 3598415 Specdb::MsMs 3598416 Specdb::MsMs 3598417 Specdb::MsMs 3598418 Specdb::MsMs 3598419 Sweet orange Type 1 specific Citrus sinensis 2711