1.0 2010-04-08 22:13:07 UTC 2019-11-26 03:14:55 UTC FDB017478 Azaspiracid 5 Alkaloid from Mytilus edulis (blue mussel). Azaspiracid 5 is found in mollusks. Azaspiracid 5 C46H69NO13 844.039 843.476891299 (4E)-5-(2-{[2,4-dihydroxy-5-methyl-6-(3-{3,5,10'-trimethyl-3',7',12'-trioxaspiro[piperidine-2,4'-tricyclo[6.3.1.0²,⁶]dodecane]-8'-yl}prop-1-en-2-yl)oxan-2-yl](hydroxy)methyl}-6-methyl-2,3,3'',3a,6,6'',7,7a-octahydrodispiro[furo[3,2-b]pyran-5,2'-oxolane-5',2''-pyran]-6''-yl)pent-4-enoic acid (4E)-5-(2-{[2,4-dihydroxy-5-methyl-6-(3-{3,5,10'-trimethyl-3',7',12'-trioxaspiro[piperidine-2,4'-tricyclo[6.3.1.0²,⁶]dodecane]-8'-yl}prop-1-en-2-yl)oxan-2-yl](hydroxy)methyl}-6-methyl-2,3,3'',3a,6,6'',7,7a-octahydrodispiro[furo[3,2-b]pyran-5,2'-oxolane-5',2''-pyran]-6''-yl)pent-4-enoic acid CC1CNC2(CC3OC4(CC(=C)C5OC(O)(CC(O)C5C)C(O)C5CC6OC7(CCC8(CC=CC(O8)\C=C\CCC(O)=O)O7)C(C)CC6O5)CC(C)CC(O4)C3O2)C(C)C1 InChI=1S/C46H69NO13/c1-25-17-35-40-37(23-44(58-40)28(4)16-26(2)24-47-44)56-43(20-25,55-35)21-27(3)39-30(6)32(48)22-45(52,59-39)41(51)36-19-34-33(53-36)18-29(5)46(57-34)15-14-42(60-46)13-9-11-31(54-42)10-7-8-12-38(49)50/h7,9-11,25-26,28-37,39-41,47-48,51-52H,3,8,12-24H2,1-2,4-6H3,(H,49,50)/b10-7+ LSYSMWZQLCJTKR-JXMROGBWSA-N belongs to the class of organic compounds known as azaspirodecane derivatives. These are organic compounds containing a spirodecane moiety with at least one nitrogen atom. Azaspirodecane derivatives Organic compounds Organoheterocyclic compounds Azaspirodecane derivatives Aliphatic heteropolycyclic compounds 1,3-dioxanes Amino acids Amino fatty acids Azacyclic compounds Carbonyl compounds Carboxylic acids Dialkyl ethers Dialkylamines Furans Furopyrans Hemiacetals Hemiaminals Heterocyclic fatty acids Hydrocarbon derivatives Hydroxy fatty acids Ketals Medium-chain fatty acids Monocarboxylic acids and derivatives Monosaccharides Organic oxides Organopnictogen compounds Oxacyclic compounds Oxanes Piperidines Pyrans Secondary alcohols Tetrahydrofurans Unsaturated fatty acids Acetal Alcohol Aliphatic heteropolycyclic compound Amine Amino acid Amino acid or derivatives Amino fatty acid Azacycle Azaspirodecane Carbonyl group Carboxylic acid Carboxylic acid derivative Dialkyl ether Ether Fatty acid Fatty acyl Furan Furopyran Hemiacetal Hemiaminal Heterocyclic fatty acid Hydrocarbon derivative Hydroxy fatty acid Ketal Medium-chain fatty acid Meta-dioxane Monocarboxylic acid or derivatives Monosaccharide Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Oxacycle Oxane Piperidine Pyran Secondary alcohol Secondary aliphatic amine Secondary amine Tetrahydrofuran Unsaturated fatty acid logp 2.43 ALOGPS logs -4.89 ALOGPS solubility 1.10e-02 g/l ALOGPS logp 3.27 ChemAxon pka_strongest_acidic 3.95 ChemAxon pka_strongest_basic 9.32 ChemAxon iupac (4E)-5-(2-{[2,4-dihydroxy-5-methyl-6-(3-{3,5,10'-trimethyl-3',7',12'-trioxaspiro[piperidine-2,4'-tricyclo[6.3.1.0²,⁶]dodecane]-8'-yl}prop-1-en-2-yl)oxan-2-yl](hydroxy)methyl}-6-methyl-2,3,3'',3a,6,6'',7,7a-octahydrodispiro[furo[3,2-b]pyran-5,2'-oxolane-5',2''-pyran]-6''-yl)pent-4-enoic acid ChemAxon average_mass 844.039 ChemAxon mono_mass 843.476891299 ChemAxon smiles CC1CNC2(CC3OC4(CC(=C)C5OC(O)(CC(O)C5C)C(O)C5CC6OC7(CCC8(CC=CC(O8)\C=C\CCC(O)=O)O7)C(C)CC6O5)CC(C)CC(O4)C3O2)C(C)C1 ChemAxon formula C46H69NO13 ChemAxon inchi InChI=1S/C46H69NO13/c1-25-17-35-40-37(23-44(58-40)28(4)16-26(2)24-47-44)56-43(20-25,55-35)21-27(3)39-30(6)32(48)22-45(52,59-39)41(51)36-19-34-33(53-36)18-29(5)46(57-34)15-14-42(60-46)13-9-11-31(54-42)10-7-8-12-38(49)50/h7,9-11,25-26,28-37,39-41,47-48,51-52H,3,8,12-24H2,1-2,4-6H3,(H,49,50)/b10-7+ ChemAxon inchikey LSYSMWZQLCJTKR-JXMROGBWSA-N ChemAxon polar_surface_area 183.86 ChemAxon refractivity 218.5 ChemAxon polarizability 93.14 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 14 ChemAxon donor_count 5 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 68454 Specdb::MsMs 68455 Specdb::MsMs 68456 Specdb::MsMs 126489 Specdb::MsMs 126490 Specdb::MsMs 126491 Specdb::MsMs 2374047 Specdb::MsMs 2374048 Specdb::MsMs 2374049 Specdb::MsMs 2565189 Specdb::MsMs 2565190 Specdb::MsMs 2565191 HMDB38233 #<Reference:0x000055ce315a6928> Mollusks Unknown generic 6447