1.0 2010-04-08 22:12:44 UTC 2019-11-26 03:13:59 UTC FDB016938 (3S,3'R,5R,6R)-7',8'-Didehydro-3,6-epoxy-5,6-dihydro-beta,beta-carotene-3',5-diol Constituent of the oyster Crassostrea gigas. (3S,3'R,5R,6R)-7',8'-Didehydro-3,6-epoxy-5,6-dihydro-beta,beta-carotene-3',5-diol is found in mollusks. Diatoxanthin 3,6-epoxide C40H54O3 582.855 582.407295594 1-[(1E,3E,5E,7E,9E,11E,13E,15E)-18-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15-octaen-17-yn-1-yl]-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-2-ol 1-[(1E,3E,5E,7E,9E,11E,13E,15E)-18-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15-octaen-17-yn-1-yl]-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-2-ol 256505-52-9 C\C(\C=C\C=C(/C)\C=C\C12OC(CC1(C)C)CC2(C)O)=C/C=C/C=C(\C)/C=C/C=C(\C)C#CC1=C(C)CC(O)CC1(C)C InChI=1S/C40H54O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(43-40)28-39(40,10)42/h11-20,23-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20+ QOCBLJWPUILPNE-RQCOEWNJSA-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 Cyclic alcohols and derivatives Dialkyl ethers Hydrocarbon derivatives Monosaccharides Oxacyclic compounds Secondary alcohols Tertiary alcohols Tetrahydrofurans Alcohol Aliphatic heteropolycyclic compound Cyclic alcohol Dialkyl ether Ether Hydrocarbon derivative Monosaccharide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Secondary alcohol Tertiary alcohol Tetrahydrofuran Triterpenoid logp 8.00 ALOGPS logs -6.10 ALOGPS solubility 4.60e-04 g/l ALOGPS logp 7.75 ChemAxon pka_strongest_acidic 13.71 ChemAxon pka_strongest_basic -1.2 ChemAxon iupac 1-[(1E,3E,5E,7E,9E,11E,13E,15E)-18-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15-octaen-17-yn-1-yl]-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-2-ol ChemAxon average_mass 582.855 ChemAxon mono_mass 582.407295594 ChemAxon smiles C\C(\C=C\C=C(/C)\C=C\C12OC(CC1(C)C)CC2(C)O)=C/C=C/C=C(\C)/C=C/C=C(\C)C#CC1=C(C)CC(O)CC1(C)C ChemAxon formula C40H54O3 ChemAxon inchi InChI=1S/C40H54O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(43-40)28-39(40,10)42/h11-20,23-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20+ ChemAxon inchikey QOCBLJWPUILPNE-RQCOEWNJSA-N ChemAxon polar_surface_area 49.69 ChemAxon refractivity 191.88 ChemAxon polarizability 73.53 ChemAxon rotatable_bond_count 10 ChemAxon acceptor_count 3 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 25342 Specdb::CMs 45552 Specdb::CMs 282602 Specdb::CMs 404956 Specdb::CMs 404957 Specdb::CMs 404958 Specdb::CMs 404959 Specdb::CMs 404960 Specdb::MsMs 99891 Specdb::MsMs 99892 Specdb::MsMs 99893 Specdb::MsMs 165105 Specdb::MsMs 165106 Specdb::MsMs 165107 Specdb::MsMs 2429671 Specdb::MsMs 2429672 Specdb::MsMs 2429673 Specdb::MsMs 2506013 Specdb::MsMs 2506014 Specdb::MsMs 2506015 HMDB37794 #<Reference:0x000055ce326d0168> Mollusks Unknown generic 6447