1.0 2010-04-08 22:05:21 UTC 2019-11-26 02:57:22 UTC FDB002370 Spirolide F Isolated from shellfish extracts. Spirolide F is found in mollusks. Spirolide F C43H69NO8 728.0099 727.502318189 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-methyloxolan-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-methyloxolan-2-one 183159-73-1 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)C1CC(C)C(=O)O1 InChI=1S/C43H69NO8/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/h22,28-29,31,33,35-37,45,48H,2,9-21,23-26,44H2,1,3-8H3/b30-22+ DNNVOGNTTHKDBO-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 Carboxylic acid esters Gamma butyrolactones Hydrocarbon derivatives Ketals Ketones Monoalkylamines Monocarboxylic acids and derivatives Organic oxides Organopnictogen compounds Oxacyclic compounds Oxanes Secondary alcohols Sesquiterpenoids Tertiary alcohols Tetrahydrofurans Acetal Alcohol Aliphatic heteropolycyclic compound Amine Amino acid or derivatives Carbonyl group Carboxylic acid derivative Carboxylic acid ester Cyclofarsesane sesquiterpenoid Gamma butyrolactone 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 4.81 ALOGPS logs -5.97 ALOGPS solubility 7.85e-04 g/l ALOGPS logp 7.02 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-methyloxolan-2-one ChemAxon average_mass 728.0099 ChemAxon mono_mass 727.502318189 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)C1CC(C)C(=O)O1 ChemAxon formula C43H69NO8 ChemAxon inchi InChI=1S/C43H69NO8/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/h22,28-29,31,33,35-37,45,48H,2,9-21,23-26,44H2,1,3-8H3/b30-22+ ChemAxon inchikey DNNVOGNTTHKDBO-JBASAIQMSA-N ChemAxon polar_surface_area 137.54 ChemAxon refractivity 204.88 ChemAxon polarizability 84.29 ChemAxon rotatable_bond_count 15 ChemAxon acceptor_count 8 ChemAxon donor_count 3 ChemAxon physiological_charge 1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 63602 Specdb::CMs 765140 Specdb::CMs 765141 Specdb::CMs 765142 Specdb::CMs 765143 Specdb::CMs 765144 Specdb::CMs 765145 Specdb::CMs 765146 Specdb::CMs 765147 Specdb::CMs 765148 Specdb::CMs 765149 Specdb::CMs 765150 Specdb::CMs 765151 Specdb::CMs 765152 Specdb::CMs 765153 Specdb::CMs 765154 Specdb::MsMs 86970 Specdb::MsMs 86971 Specdb::MsMs 86972 Specdb::MsMs 149376 Specdb::MsMs 149377 Specdb::MsMs 149378 Specdb::MsMs 2794784 Specdb::MsMs 2794785 Specdb::MsMs 2794786 Specdb::MsMs 2884358 Specdb::MsMs 2884359 Specdb::MsMs 2884360 HMDB30501 #<Reference:0x000055ce3179e2f8> Mollusks Unknown generic 6447