1.0 2010-04-08 22:12:44 UTC 2019-11-26 03:13:58 UTC FDB016933 Crassostrea Secocarotenoid Constituent of the oyster Crassostrea gigas. Crassostrea Secocarotenoid is found in mollusks. C40H56O5 616.8696 616.412774902 (3E,5E,7E,9E,11E,13E,15E,17E)-1-[2,3-dimethyl-5-(2-oxopropyl)oxolan-2-yl]-18-{2-hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl}-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one (3E,5E,7E,9E,11E,13E,15E,17E)-1-[2,3-dimethyl-5-(2-oxopropyl)oxolan-2-yl]-18-{2-hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl}-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one 256505-51-8 CC1CC(CC(C)=O)OC1(C)CC(=O)C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C12OC(CC1(C)C)CC2(C)O InChI=1S/C40H56O5/c1-28(17-13-18-30(3)21-22-40-37(7,8)25-35(45-40)26-39(40,10)43)15-11-12-16-29(2)19-14-20-31(4)36(42)27-38(9)32(5)23-34(44-38)24-33(6)41/h11-22,32,34-35,43H,23-27H2,1-10H3/b12-11+,17-13+,19-14+,22-21+,28-15+,29-16+,30-18+,31-20+ YCHOPPKXFCUQHM-OMSIYMKDSA-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 Acryloyl compounds Alpha-branched alpha,beta-unsaturated ketones Cyclic alcohols and derivatives Dialkyl ethers Enones Hydrocarbon derivatives Ketones Monosaccharides Organic oxides Oxacyclic compounds Tertiary alcohols Tetrahydrofurans Acryloyl-group Alcohol Aliphatic heteropolycyclic compound Alpha,beta-unsaturated ketone Alpha-branched alpha,beta-unsaturated-ketone Carbonyl group Cyclic alcohol Dialkyl ether Enone Ether Hydrocarbon derivative Ketone Monosaccharide Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Tertiary alcohol Tetrahydrofuran Triterpenoid logp 7.46 ALOGPS logs -6.23 ALOGPS solubility 3.60e-04 g/l ALOGPS logp 7.44 ChemAxon pka_strongest_acidic 13.71 ChemAxon pka_strongest_basic -3.4 ChemAxon iupac (3E,5E,7E,9E,11E,13E,15E,17E)-1-[2,3-dimethyl-5-(2-oxopropyl)oxolan-2-yl]-18-{2-hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl}-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one ChemAxon average_mass 616.8696 ChemAxon mono_mass 616.412774902 ChemAxon smiles CC1CC(CC(C)=O)OC1(C)CC(=O)C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C12OC(CC1(C)C)CC2(C)O ChemAxon formula C40H56O5 ChemAxon inchi InChI=1S/C40H56O5/c1-28(17-13-18-30(3)21-22-40-37(7,8)25-35(45-40)26-39(40,10)43)15-11-12-16-29(2)19-14-20-31(4)36(42)27-38(9)32(5)23-34(44-38)24-33(6)41/h11-22,32,34-35,43H,23-27H2,1-10H3/b12-11+,17-13+,19-14+,22-21+,28-15+,29-16+,30-18+,31-20+ ChemAxon inchikey YCHOPPKXFCUQHM-OMSIYMKDSA-N ChemAxon polar_surface_area 72.83 ChemAxon refractivity 193.09 ChemAxon polarizability 74.66 ChemAxon rotatable_bond_count 13 ChemAxon acceptor_count 5 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 9482 Specdb::CMs 45549 Specdb::CMs 540848 Specdb::CMs 540849 Specdb::CMs 540850 Specdb::CMs 540851 Specdb::CMs 540852 Specdb::CMs 540853 Specdb::CMs 540854 Specdb::CMs 792704 Specdb::MsMs 100509 Specdb::MsMs 100510 Specdb::MsMs 100511 Specdb::MsMs 165852 Specdb::MsMs 165853 Specdb::MsMs 165854 Specdb::MsMs 2738593 Specdb::MsMs 2738594 Specdb::MsMs 2738595 Specdb::MsMs 2971143 Specdb::MsMs 2971144 Specdb::MsMs 2971145 HMDB37789 #<Reference:0x000055ce321df208> Mollusks Unknown generic 6447