1.0 2010-04-08 22:09:14 UTC 2025-11-18 23:21:20 UTC FDB010672 Pectenotoxin 7 From Dinophysis species Pectenotoxin 7 is found in mollusks. Pectenotoxin 7 C47H68O16 889.0332 888.450736128 (8E,10E)-14-(2,3-dihydroxy-4-methyloxan-2-yl)-28-hydroxy-5,7,9,19,29-pentamethyl-18,31-dioxo-13,17,38,39,40,41,42,43-octaoxaoctacyclo[31.4.1.1¹,³⁵.1²,⁵.1²⁰,²⁴.1²⁴,²⁷.1²⁹,³².0¹²,¹⁶]tritetraconta-8,10-diene-35-carboxylic acid (8E,10E)-14-(2,3-dihydroxy-4-methyloxan-2-yl)-28-hydroxy-5,7,9,19,29-pentamethyl-18,31-dioxo-13,17,38,39,40,41,42,43-octaoxaoctacyclo[31.4.1.1¹,³⁵.1²,⁵.1²⁰,²⁴.1²⁴,²⁷.1²⁹,³².0¹²,¹⁶]tritetraconta-8,10-diene-35-carboxylic acid CC1CCOC(O)(C2CC3OC(=O)C(C)C4CCCC5(CCC(O5)C(O)C5(C)CC(=O)C(O5)C5CC6(CCC(O6)(O5)C5CCC(C)(CC(C)\C=C(/C)\C=C\C3O2)O5)C(O)=O)O4)C1O InChI=1S/C47H68O16/c1-25-9-10-31-33(21-36(56-31)47(54)38(49)27(3)13-19-55-47)57-40(51)28(4)30-8-7-14-45(58-30)16-11-32(59-45)39(50)43(6)23-29(48)37(62-43)34-24-44(41(52)53)17-18-46(60-34,63-44)35-12-15-42(5,61-35)22-26(2)20-25/h9-10,20,26-28,30-39,49-50,54H,7-8,11-19,21-24H2,1-6H3,(H,52,53)/b10-9+,25-20+ IJSPTHZVVHPQQN-NHXXOZDJSA-N belongs to the class of organic compounds known as pectenotoxins and derivatives. These are a group of poly-ether-lactone toxins. Pectenotoxins and derivatives Organic compounds Phenylpropanoids and polyketides Macrolides and analogues Pectenotoxins and derivatives Aliphatic heteropolycyclic compounds 1,3-dioxanes Carboxylic acid esters Carboxylic acids Dialkyl ethers Dicarboxylic acids and derivatives Furanones Hemiacetals Hydrocarbon derivatives Ketals Ketones Lactones Organic oxides Oxacyclic compounds Oxanes Oxepanes Secondary alcohols Tetrahydrofurans 3-furanone Acetal Alcohol Aliphatic heteropolycyclic compound Carbonyl group Carboxylic acid Carboxylic acid derivative Carboxylic acid ester Dialkyl ether Dicarboxylic acid or derivatives Ether Hemiacetal Hydrocarbon derivative Ketal Ketone Lactone Meta-dioxane Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Oxepane Pectenotoxin fragment Secondary alcohol Tetrahydrofuran logp 2.31 ALOGPS logs -4.56 ALOGPS solubility 2.47e-02 g/l ALOGPS logp 4.83 ChemAxon pka_strongest_acidic 3.52 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac (8E,10E)-14-(2,3-dihydroxy-4-methyloxan-2-yl)-28-hydroxy-5,7,9,19,29-pentamethyl-18,31-dioxo-13,17,38,39,40,41,42,43-octaoxaoctacyclo[31.4.1.1¹,³⁵.1²,⁵.1²⁰,²⁴.1²⁴,²⁷.1²⁹,³².0¹²,¹⁶]tritetraconta-8,10-diene-35-carboxylic acid ChemAxon average_mass 889.0332 ChemAxon mono_mass 888.450736128 ChemAxon smiles CC1CCOC(O)(C2CC3OC(=O)C(C)C4CCCC5(CCC(O5)C(O)C5(C)CC(=O)C(O5)C5CC6(CCC(O6)(O5)C5CCC(C)(CC(C)\C=C(/C)\C=C\C3O2)O5)C(O)=O)O4)C1O ChemAxon formula C47H68O16 ChemAxon inchi InChI=1S/C47H68O16/c1-25-9-10-31-33(21-36(56-31)47(54)38(49)27(3)13-19-55-47)57-40(51)28(4)30-8-7-14-45(58-30)16-11-32(59-45)39(50)43(6)23-29(48)37(62-43)34-24-44(41(52)53)17-18-46(60-34,63-44)35-12-15-42(5,61-35)22-26(2)20-25/h9-10,20,26-28,30-39,49-50,54H,7-8,11-19,21-24H2,1-6H3,(H,52,53)/b10-9+,25-20+ ChemAxon inchikey IJSPTHZVVHPQQN-NHXXOZDJSA-N ChemAxon polar_surface_area 215.2 ChemAxon refractivity 222.58 ChemAxon polarizability 95.08 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 15 ChemAxon donor_count 4 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 289618 Specdb::MsMs 289619 Specdb::MsMs 289620 Specdb::MsMs 329086 Specdb::MsMs 329087 Specdb::MsMs 329088 Specdb::MsMs 2427100 Specdb::MsMs 2427101 Specdb::MsMs 2427102 Specdb::MsMs 2512005 Specdb::MsMs 2512006 Specdb::MsMs 2512007 HMDB0032711 Mollusks Unknown generic 6447