1.0 2010-04-08 22:13:22 UTC 2019-11-26 03:15:24 UTC FDB017897 Dinophysistoxin 2 Metabolite of Dinophysis subspecies Dinophysistoxin 2 is found in mollusks. Dinophysistoxin 2 Dinophysistoxin-2 DTX-2 DTX2 C44H68O13 805.0029 804.465992262 2-hydroxy-3-{5-hydroxy-8-[(3E)-4-[8'-hydroxy-6'-(1-hydroxy-3-{11-methyl-1,7-dioxaspiro[5.5]undecan-2-yl}butyl)-7'-methylidene-hexahydro-3'H-spiro[oxolane-2,2'-pyrano[3,2-b]pyran]-5-yl]but-3-en-2-yl]-10-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl}-2-methylpropanoic acid 2-hydroxy-3-{5-hydroxy-8-[(3E)-4-[8'-hydroxy-6'-(1-hydroxy-3-{11-methyl-1,7-dioxaspiro[5.5]undecan-2-yl}butyl)-7'-methylidene-hexahydrospiro[oxolane-2,2'-pyrano[3,2-b]pyran]-5-yl]but-3-en-2-yl]-10-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl}-2-methylpropanoic acid CC(CC(O)C1OC2CCC3(CCC(O3)\C=C\C(C)C3CC(C)=CC4(OC(CC(C)(O)C(O)=O)CCC4O)O3)OC2C(O)C1=C)C1CCCC2(OCCCC2C)O1 InChI=1S/C44H68O13/c1-25-21-35(56-44(23-25)36(46)14-13-31(54-44)24-41(6,50)40(48)49)26(2)11-12-30-15-18-42(53-30)19-16-34-39(57-42)37(47)29(5)38(52-34)32(45)22-27(3)33-10-7-17-43(55-33)28(4)9-8-20-51-43/h11-12,23,26-28,30-39,45-47,50H,5,7-10,13-22,24H2,1-4,6H3,(H,48,49)/b12-11+ BRFKTXCAUCYQBT-VAWYXSNFSA-N belongs to the class of organic compounds known as ketals. These are acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals. Ketals Organic compounds Organic oxygen compounds Organooxygen compounds Ethers Aliphatic heteropolycyclic compounds Alpha hydroxy acids and derivatives Carbonyl compounds Carboxylic acids Dialkyl ethers Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Oxacyclic compounds Oxanes Pyrans Secondary alcohols Tertiary alcohols Tetrahydrofurans Alcohol Aliphatic heteropolycyclic compound Alpha-hydroxy acid Carbonyl group Carboxylic acid Carboxylic acid derivative Dialkyl ether Hydrocarbon derivative Hydroxy acid Ketal Monocarboxylic acid or derivatives Organic oxide Organoheterocyclic compound Oxacycle Oxane Pyran Secondary alcohol Tertiary alcohol Tetrahydrofuran logp 2.85 ALOGPS logs -5.26 ALOGPS solubility 4.44e-03 g/l ALOGPS melting_point Mp 128-130° logp 5.25 ChemAxon pka_strongest_acidic 3.76 ChemAxon pka_strongest_basic -3.2 ChemAxon iupac 2-hydroxy-3-{5-hydroxy-8-[(3E)-4-[8'-hydroxy-6'-(1-hydroxy-3-{11-methyl-1,7-dioxaspiro[5.5]undecan-2-yl}butyl)-7'-methylidene-hexahydro-3'H-spiro[oxolane-2,2'-pyrano[3,2-b]pyran]-5-yl]but-3-en-2-yl]-10-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl}-2-methylpropanoic acid ChemAxon average_mass 805.0029 ChemAxon mono_mass 804.465992262 ChemAxon smiles CC(CC(O)C1OC2CCC3(CCC(O3)\C=C\C(C)C3CC(C)=CC4(OC(CC(C)(O)C(O)=O)CCC4O)O3)OC2C(O)C1=C)C1CCCC2(OCCCC2C)O1 ChemAxon formula C44H68O13 ChemAxon inchi InChI=1S/C44H68O13/c1-25-21-35(56-44(23-25)36(46)14-13-31(54-44)24-41(6,50)40(48)49)26(2)11-12-30-15-18-42(53-30)19-16-34-39(57-42)37(47)29(5)38(52-34)32(45)22-27(3)33-10-7-17-43(55-33)28(4)9-8-20-51-43/h11-12,23,26-28,30-39,45-47,50H,5,7-10,13-22,24H2,1-4,6H3,(H,48,49)/b12-11+ ChemAxon inchikey BRFKTXCAUCYQBT-VAWYXSNFSA-N ChemAxon polar_surface_area 182.83 ChemAxon refractivity 210.73 ChemAxon polarizability 88.34 ChemAxon rotatable_bond_count 10 ChemAxon acceptor_count 13 ChemAxon donor_count 5 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 88992 Specdb::MsMs 88993 Specdb::MsMs 88994 Specdb::MsMs 151827 Specdb::MsMs 151828 Specdb::MsMs 151829 Specdb::MsMs 2311085 Specdb::MsMs 2311086 Specdb::MsMs 2311087 Specdb::MsMs 2651570 Specdb::MsMs 2651571 Specdb::MsMs 2651572 Specdb::CMs 788734 Specdb::CMs 788735 Specdb::CMs 788736 Specdb::CMs 788737 Specdb::CMs 788738 HMDB38517 #<Reference:0x00007f093c010260> Mollusks Unknown generic 6447