1.0 2010-04-08 22:09:36 UTC 2018-05-28 22:27:28 UTC FDB011370 Mollicellin E Production by Chaetomium subspecies and mutagenic mycotoxin. Mollicellin E C22H19ClO8 446.834 446.076845291 13-chloro-7,14-dihydroxy-6-methoxy-4,12-dimethyl-5-(3-methylbut-2-enoyl)-10-oxo-2,9-dioxatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3(8),4,6,11,13-hexaene-15-carbaldehyde mollicellin E 68455-10-7 COC1=C(O)C2=C(OC3=C(C=O)C(O)=C(Cl)C(C)=C3C(=O)O2)C(C)=C1C(=O)C=C(C)C InChI=1S/C22H19ClO8/c1-8(2)6-12(25)13-10(4)18-21(17(27)20(13)29-5)31-22(28)14-9(3)15(23)16(26)11(7-24)19(14)30-18/h6-7,26-27H,1-5H3 JTGLZOMMRQOKBM-UHFFFAOYSA-N belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone). Depsides and depsidones Organic compounds Phenylpropanoids and polyketides Depsides and depsidones Aromatic heteropolycyclic compounds 1,4-dioxepines Acryloyl compounds Alkyl aryl ethers Anisoles Aryl chlorides Aryl ketones Aryl-aldehydes Carboxylic acid esters Diarylethers Enones Hydrocarbon derivatives Lactones Monocarboxylic acids and derivatives Organic oxides Organochlorides Oxacyclic compounds Vinylogous acids 1,4-dioxepine Acryloyl-group Aldehyde Alkyl aryl ether Alpha,beta-unsaturated ketone Anisole Aromatic heteropolycyclic compound Aryl chloride Aryl halide Aryl ketone Aryl-aldehyde Benzenoid Carboxylic acid derivative Carboxylic acid ester Depsidone Diaryl ether Dioxepine Enone Ether Hydrocarbon derivative Ketone Lactone Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organochloride Organohalogen compound Organoheterocyclic compound Organooxygen compound Oxacycle Vinylogous acid aldehyde aromatic ether aromatic ketone depsidones enone organic heterotricyclic compound organochlorine compound polyphenol logp 4.00 ALOGPS logs -4.89 ALOGPS solubility 5.80e-03 g/l ALOGPS logp 5.78 ChemAxon pka_strongest_acidic 5.82 ChemAxon pka_strongest_basic -3.9 ChemAxon iupac 13-chloro-7,14-dihydroxy-6-methoxy-4,12-dimethyl-5-(3-methylbut-2-enoyl)-10-oxo-2,9-dioxatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3(8),4,6,11,13-hexaene-15-carbaldehyde ChemAxon average_mass 446.834 ChemAxon mono_mass 446.076845291 ChemAxon smiles COC1=C(O)C2=C(OC3=C(C=O)C(O)=C(Cl)C(C)=C3C(=O)O2)C(C)=C1C(=O)C=C(C)C ChemAxon formula C22H19ClO8 ChemAxon inchi InChI=1S/C22H19ClO8/c1-8(2)6-12(25)13-10(4)18-21(17(27)20(13)29-5)31-22(28)14-9(3)15(23)16(26)11(7-24)19(14)30-18/h6-7,26-27H,1-5H3 ChemAxon inchikey JTGLZOMMRQOKBM-UHFFFAOYSA-N ChemAxon polar_surface_area 119.36 ChemAxon refractivity 114.95 ChemAxon polarizability 43.66 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 6 ChemAxon donor_count 2 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 26301 Specdb::CMs 43252 Specdb::CMs 160942 Specdb::MsMs 70188 Specdb::MsMs 70189 Specdb::MsMs 70190 Specdb::MsMs 128637 Specdb::MsMs 128638 Specdb::MsMs 128639 Specdb::MsMs 2798858 Specdb::MsMs 2798859 Specdb::MsMs 2798860 Specdb::MsMs 2883539 Specdb::MsMs 2883540 Specdb::MsMs 2883541 HMDB33342 #<Reference:0x000055ce309dbd28>