1.0 2010-04-08 22:11:23 UTC 2018-05-29 01:13:41 UTC FDB014640 Terretonin Mycotoxin of the common soil organism Aspergillus terreus. Isolated from A. terreus infected hay C26H32O9 488.5269 488.204632622 methyl 10,17-dihydroxy-1,5,7,11,15,15-hexamethyl-8-methylidene-3,6,14,18-tetraoxo-4-oxatetracyclo[8.8.0.0²,⁷.0¹¹,¹⁶]octadec-16-ene-5-carboxylate methyl 10,17-dihydroxy-1,5,7,11,15,15-hexamethyl-8-methylidene-3,6,14,18-tetraoxo-4-oxatetracyclo[8.8.0.0²,⁷.0¹¹,¹⁶]octadec-16-ene-5-carboxylate 71911-90-5 COC(=O)C1(C)OC(=O)C2C(C)(C(=C)CC3(O)C4(C)CCC(=O)C(C)(C)C4=C(O)C(=O)C23C)C1=O InChI=1S/C26H32O9/c1-12-11-26(33)22(4)10-9-13(27)21(2,3)15(22)14(28)17(29)24(26,6)16-18(30)35-25(7,20(32)34-8)19(31)23(12,16)5/h16,28,33H,1,9-11H2,2-8H3 CYHGEJACRPDZDP-UHFFFAOYSA-N belongs to the class of organic compounds known as steroid lactones. These are sterol lipids containing a lactone moiety linked to the steroid skeleton. Steroid lactones Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Steroid lactones Aliphatic heteropolycyclic compounds 17-oxosteroids 6-hydroxysteroids Alpha-acyloxy ketones Cyclic alcohols and derivatives Cyclohexenones Delta valerolactones Dicarboxylic acids and derivatives Enols Hydrocarbon derivatives Methyl esters Naphthalenes Naphthopyrans Organic oxides Oxacyclic compounds Oxanes Pyrans Tertiary alcohols 17-oxosteroid 18-oxosteroid 6-hydroxysteroid Alcohol Aliphatic heteropolycyclic compound Alpha-acyloxy ketone Carbonyl group Carboxylic acid derivative Carboxylic acid ester Cyclic alcohol Cyclic ketone Cyclohexenone Delta valerolactone Delta_valerolactone Dicarboxylic acid or derivatives Enol Hydrocarbon derivative Hydroxysteroid Ketone Lactone Methyl ester Naphthalene Naphthopyran Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Oxosteroid Pyran Steroid lactone Tertiary alcohol logp 2.12 ALOGPS logs -3.88 ALOGPS solubility 6.51e-02 g/l ALOGPS melting_point Mp 260-262° logp 2.64 ChemAxon pka_strongest_acidic 8.38 ChemAxon pka_strongest_basic -3.4 ChemAxon iupac methyl 10,17-dihydroxy-1,5,7,11,15,15-hexamethyl-8-methylidene-3,6,14,18-tetraoxo-4-oxatetracyclo[8.8.0.0²,⁷.0¹¹,¹⁶]octadec-16-ene-5-carboxylate ChemAxon average_mass 488.5269 ChemAxon mono_mass 488.204632622 ChemAxon smiles COC(=O)C1(C)OC(=O)C2C(C)(C(=C)CC3(O)C4(C)CCC(=O)C(C)(C)C4=C(O)C(=O)C23C)C1=O ChemAxon formula C26H32O9 ChemAxon inchi InChI=1S/C26H32O9/c1-12-11-26(33)22(4)10-9-13(27)21(2,3)15(22)14(28)17(29)24(26,6)16-18(30)35-25(7,20(32)34-8)19(31)23(12,16)5/h16,28,33H,1,9-11H2,2-8H3 ChemAxon inchikey CYHGEJACRPDZDP-UHFFFAOYSA-N ChemAxon polar_surface_area 144.27 ChemAxon refractivity 122.66 ChemAxon polarizability 49.1 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 7 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 23487 Specdb::CMs 44604 Specdb::CMs 135001 Specdb::CMs 142735 Specdb::MsMs 66471 Specdb::MsMs 66472 Specdb::MsMs 66473 Specdb::MsMs 124050 Specdb::MsMs 124051 Specdb::MsMs 124052 Specdb::MsMs 2823842 Specdb::MsMs 2823843 Specdb::MsMs 2823844 Specdb::MsMs 2854837 Specdb::MsMs 2854838 Specdb::MsMs 2854839 HMDB35860 #<Reference:0x000055ce30e21018>