1.0 2010-04-08 22:14:37 UTC 2025-11-19 02:25:40 UTC FDB019828 Pectenotoxin 2 secoacid From Perna canaliculus (New Zealand green mussel). Pectenotoxin 2 secoacid is found in mollusks. Pectenotoxin 2 secoacid C47H72O15 877.0656 876.487121634 2-(2-{[5-(1-{5-[(3E,5E)-6-[5-(2,3-dihydroxy-4-methyloxan-2-yl)-3-hydroxyoxolan-2-yl]-2,4-dimethylhexa-3,5-dien-1-yl]-5-methyloxolan-2-yl}-5-methyl-2,8-dioxabicyclo[3.2.1]octan-3-yl)-2-methyl-4-oxooxolan-2-yl](hydroxy)methyl}-1,6-dioxaspiro[4.5]decan-7-yl)propanoic acid 2-(2-{[5-(1-{5-[(3E,5E)-6-[5-(2,3-dihydroxy-4-methyloxan-2-yl)-3-hydroxyoxolan-2-yl]-2,4-dimethylhexa-3,5-dien-1-yl]-5-methyloxolan-2-yl}-5-methyl-2,8-dioxabicyclo[3.2.1]octan-3-yl)-2-methyl-4-oxooxolan-2-yl](hydroxy)methyl}-1,6-dioxaspiro[4.5]decan-7-yl)propanoic acid 212502-87-9 CC(CC1(C)CCC(O1)C12CCC(C)(CC(O1)C1OC(C)(CC1=O)C(O)C1CCC3(CCCC(O3)C(C)C(O)=O)O1)O2)\C=C(/C)\C=C\C1OC(CC1O)C1(O)OCCC(C)C1O InChI=1S/C47H72O15/c1-26(10-11-33-30(48)22-37(56-33)47(54)39(50)28(3)14-20-55-47)21-27(2)23-42(5)16-13-36(60-42)46-19-18-43(6,62-46)25-35(59-46)38-31(49)24-44(7,61-38)40(51)34-12-17-45(58-34)15-8-9-32(57-45)29(4)41(52)53/h10-11,21,27-30,32-40,48,50-51,54H,8-9,12-20,22-25H2,1-7H3,(H,52,53)/b11-10+,26-21+ DGIMWLBARADZNP-UGXWGHHOSA-N belongs to the class of organic compounds known as c-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a C-glycosidic bond. C-glycosyl compounds Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aliphatic heteropolycyclic compounds 1,3-dioxanes Carboxylic acids Cyclic ketones Dialkyl ethers Furanones Hemiacetals Hydrocarbon derivatives Ketals Monocarboxylic acids and derivatives Organic oxides Oxacyclic compounds Oxanes Oxepanes Secondary alcohols Tetrahydrofurans 3-furanone Acetal Alcohol Aliphatic heteropolycyclic compound C-glycosyl compound Carbonyl group Carboxylic acid Carboxylic acid derivative Cyclic ketone Dialkyl ether Ether Hemiacetal Hydrocarbon derivative Ketal Ketone Meta-dioxane Monocarboxylic acid or derivatives Organic oxide Organoheterocyclic compound Oxacycle Oxane Oxepane Secondary alcohol Tetrahydrofuran logp 2.72 ALOGPS logs -5.00 ALOGPS solubility 8.84e-03 g/l ALOGPS logp 4.74 ChemAxon pka_strongest_acidic 4 ChemAxon pka_strongest_basic -3.2 ChemAxon iupac 2-(2-{[5-(1-{5-[(3E,5E)-6-[5-(2,3-dihydroxy-4-methyloxan-2-yl)-3-hydroxyoxolan-2-yl]-2,4-dimethylhexa-3,5-dien-1-yl]-5-methyloxolan-2-yl}-5-methyl-2,8-dioxabicyclo[3.2.1]octan-3-yl)-2-methyl-4-oxooxolan-2-yl](hydroxy)methyl}-1,6-dioxaspiro[4.5]decan-7-yl)propanoic acid ChemAxon average_mass 877.0656 ChemAxon mono_mass 876.487121634 ChemAxon smiles CC(CC1(C)CCC(O1)C12CCC(C)(CC(O1)C1OC(C)(CC1=O)C(O)C1CCC3(CCCC(O3)C(C)C(O)=O)O1)O2)\C=C(/C)\C=C\C1OC(CC1O)C1(O)OCCC(C)C1O ChemAxon formula C47H72O15 ChemAxon inchi InChI=1S/C47H72O15/c1-26(10-11-33-30(48)22-37(56-33)47(54)39(50)28(3)14-20-55-47)21-27(2)23-42(5)16-13-36(60-42)46-19-18-43(6,62-46)25-35(59-46)38-31(49)24-44(7,61-38)40(51)34-12-17-45(58-34)15-8-9-32(57-45)29(4)41(52)53/h10-11,21,27-30,32-40,48,50-51,54H,8-9,12-20,22-25H2,1-7H3,(H,52,53)/b11-10+,26-21+ ChemAxon inchikey DGIMWLBARADZNP-UGXWGHHOSA-N ChemAxon polar_surface_area 209.13 ChemAxon refractivity 224.58 ChemAxon polarizability 96.06 ChemAxon rotatable_bond_count 12 ChemAxon acceptor_count 15 ChemAxon donor_count 5 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 324925 Specdb::MsMs 324926 Specdb::MsMs 324927 Specdb::MsMs 373465 Specdb::MsMs 373466 Specdb::MsMs 373467 Specdb::MsMs 2380778 Specdb::MsMs 2380779 Specdb::MsMs 2380780 Specdb::MsMs 2558184 Specdb::MsMs 2558185 Specdb::MsMs 2558186 HMDB0040133 Mollusks Unknown generic 6447