1.0 2010-04-08 22:09:55 UTC 2019-11-26 03:05:51 UTC FDB011968 Azaspiracid Alkaloid from Mytilus edulis (blue mussel). Shellfish toxin. Azaspiracid is found in mollusks. Azaspiracid-1 C47H71NO12 842.0661 841.497626741 (4E)-5-(2-{hydroxy[2-hydroxy-3,5-dimethyl-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]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-{hydroxy[2-hydroxy-3,5-dimethyl-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]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 214899-21-5 CC1CNC2(CC3OC4(CC(=C)C5OC(O)(C(O)C6CC7OC8(CCC9(CC=CC(O9)\C=C\CCC(O)=O)O8)C(C)CC7O6)C(C)CC5C)CC(C)CC(O4)C3O2)C(C)C1 InChI=1S/C47H71NO12/c1-26-18-36-41-38(24-45(58-41)30(5)17-27(2)25-48-45)56-44(22-26,55-36)23-29(4)40-28(3)19-32(7)47(52,59-40)42(51)37-21-35-34(53-37)20-31(6)46(57-35)16-15-43(60-46)14-10-12-33(54-43)11-8-9-13-39(49)50/h8,10-12,26-28,30-38,40-42,48,51-52H,4,9,13-25H2,1-3,5-7H3,(H,49,50)/b11-8+ BVZWTQCTAVYACS-DHZHZOJOSA-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 3.71 ALOGPS logs -5.65 ALOGPS solubility 1.86e-03 g/l ALOGPS logp 4.72 ChemAxon pka_strongest_acidic 3.95 ChemAxon pka_strongest_basic 9.32 ChemAxon iupac (4E)-5-(2-{hydroxy[2-hydroxy-3,5-dimethyl-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]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 842.0661 ChemAxon mono_mass 841.497626741 ChemAxon smiles CC1CNC2(CC3OC4(CC(=C)C5OC(O)(C(O)C6CC7OC8(CCC9(CC=CC(O9)\C=C\CCC(O)=O)O8)C(C)CC7O6)C(C)CC5C)CC(C)CC(O4)C3O2)C(C)C1 ChemAxon formula C47H71NO12 ChemAxon inchi InChI=1S/C47H71NO12/c1-26-18-36-41-38(24-45(58-41)30(5)17-27(2)25-48-45)56-44(22-26,55-36)23-29(4)40-28(3)19-32(7)47(52,59-40)42(51)37-21-35-34(53-37)20-31(6)46(57-35)16-15-43(60-46)14-10-12-33(54-43)11-8-9-13-39(49)50/h8,10-12,26-28,30-38,40-42,48,51-52H,4,9,13-25H2,1-3,5-7H3,(H,49,50)/b11-8+ ChemAxon inchikey BVZWTQCTAVYACS-DHZHZOJOSA-N ChemAxon polar_surface_area 163.63 ChemAxon refractivity 221.92 ChemAxon polarizability 94.21 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 13 ChemAxon donor_count 4 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 324679 Specdb::MsMs 324680 Specdb::MsMs 324681 Specdb::MsMs 373150 Specdb::MsMs 373151 Specdb::MsMs 373152 Specdb::MsMs 2315681 Specdb::MsMs 2315682 Specdb::MsMs 2315683 Specdb::MsMs 2622530 Specdb::MsMs 2622531 Specdb::MsMs 2622532 HMDB33805 #<Reference:0x000055ce31844108> #<Reference:0x000055ce31843f00> Mollusks Unknown generic 6447