1.0 2010-04-08 22:05:20 UTC 2019-11-26 02:57:22 UTC FDB002363 Spirolide E Isolated from shellfish extracts. Spirolide E is found in mollusks. C43H67NO8 725.994 725.486668125 5-[4-(4-amino-3-methylbutyl)-3-[(1E)-3-hydroxy-2-methylpent-1-en-1-yl]-4-[5-({12-hydroxy-3,12-dimethyl-1,6,8-trioxadispiro[4.1.5⁷.2⁵]tetradecan-9-yl}methyl)hex-5-enoyl]-2-methylcyclohex-1-en-1-yl]-3-methyl-2,5-dihydrofuran-2-one 5-[4-(4-amino-3-methylbutyl)-3-[(1E)-3-hydroxy-2-methylpent-1-en-1-yl]-4-[5-({12-hydroxy-3,12-dimethyl-1,6,8-trioxadispiro[4.1.5⁷.2⁵]tetradecan-9-yl}methyl)hex-5-enoyl]-2-methylcyclohex-1-en-1-yl]-3-methyl-5H-furan-2-one 183159-71-9 CCC(O)C(\C)=C\C1C(C)=C(CCC1(CCC(C)CN)C(=O)CCCC(=C)CC1CCC(C)(O)C2(CCC3(CC(C)CO3)O2)O1)C1OC(=O)C(C)=C1 InChI=1S/C43H67NO8/c1-9-36(45)30(5)22-35-32(7)34(37-23-31(6)39(47)50-37)15-18-41(35,17-13-28(3)25-44)38(46)12-10-11-27(2)21-33-14-16-40(8,48)43(51-33)20-19-42(52-43)24-29(4)26-49-42/h22-23,28-29,33,35-37,45,48H,2,9-21,24-26,44H2,1,3-8H3/b30-22+ RDTLSGRUBWUGCJ-JBASAIQMSA-N belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. Terpene lactones Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene lactones Aliphatic heteropolycyclic compounds Amino acids and derivatives Butenolides Enoate esters Hydrocarbon derivatives Ketals Ketones Lactones Monoalkylamines Monocarboxylic acids and derivatives Organic oxides Organopnictogen compounds Oxacyclic compounds Oxanes Secondary alcohols Sesquiterpenoids Tertiary alcohols Tetrahydrofurans 2-furanone Acetal Alcohol Aliphatic heteropolycyclic compound Alpha,beta-unsaturated carboxylic ester Amine Amino acid or derivatives Carbonyl group Carboxylic acid derivative Carboxylic acid ester Cyclofarsesane sesquiterpenoid Dihydrofuran Enoate ester Hydrocarbon derivative Ionone derivative Ketal Ketone Lactone Megastigmane sesquiterpenoid Monocarboxylic acid or derivatives Organic nitrogen compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Oxacycle Oxane Primary aliphatic amine Primary amine Secondary alcohol Sesquiterpenoid Terpene lactone Tertiary alcohol Tetrahydrofuran logp 4.76 ALOGPS logs -5.94 ALOGPS solubility 8.36e-04 g/l ALOGPS logp 7.26 ChemAxon pka_strongest_acidic 13.13 ChemAxon pka_strongest_basic 10.03 ChemAxon iupac 5-[4-(4-amino-3-methylbutyl)-3-[(1E)-3-hydroxy-2-methylpent-1-en-1-yl]-4-[5-({12-hydroxy-3,12-dimethyl-1,6,8-trioxadispiro[4.1.5⁷.2⁵]tetradecan-9-yl}methyl)hex-5-enoyl]-2-methylcyclohex-1-en-1-yl]-3-methyl-2,5-dihydrofuran-2-one ChemAxon average_mass 725.994 ChemAxon mono_mass 725.486668125 ChemAxon smiles CCC(O)C(\C)=C\C1C(C)=C(CCC1(CCC(C)CN)C(=O)CCCC(=C)CC1CCC(C)(O)C2(CCC3(CC(C)CO3)O2)O1)C1OC(=O)C(C)=C1 ChemAxon formula C43H67NO8 ChemAxon inchi InChI=1S/C43H67NO8/c1-9-36(45)30(5)22-35-32(7)34(37-23-31(6)39(47)50-37)15-18-41(35,17-13-28(3)25-44)38(46)12-10-11-27(2)21-33-14-16-40(8,48)43(51-33)20-19-42(52-43)24-29(4)26-49-42/h22-23,28-29,33,35-37,45,48H,2,9-21,24-26,44H2,1,3-8H3/b30-22+ ChemAxon inchikey RDTLSGRUBWUGCJ-JBASAIQMSA-N ChemAxon polar_surface_area 137.54 ChemAxon refractivity 205.61 ChemAxon polarizability 83.84 ChemAxon rotatable_bond_count 15 ChemAxon acceptor_count 8 ChemAxon donor_count 3 ChemAxon physiological_charge 1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 66011 Specdb::CMs 763595 Specdb::CMs 763596 Specdb::CMs 763597 Specdb::CMs 763598 Specdb::CMs 763599 Specdb::CMs 763600 Specdb::CMs 763601 Specdb::CMs 763602 Specdb::CMs 763603 Specdb::CMs 763604 Specdb::CMs 763605 Specdb::CMs 763606 Specdb::CMs 763607 Specdb::CMs 763608 Specdb::CMs 763609 Specdb::MsMs 84702 Specdb::MsMs 84703 Specdb::MsMs 84704 Specdb::MsMs 146607 Specdb::MsMs 146608 Specdb::MsMs 146609 Specdb::MsMs 2837991 Specdb::MsMs 2837992 Specdb::MsMs 2837993 Specdb::MsMs 2867187 Specdb::MsMs 2867188 Specdb::MsMs 2867189 HMDB30494 #<Reference:0x00007f093c051990> Mollusks Unknown generic 6447