1.0 2010-04-08 22:10:12 UTC 2019-11-26 03:06:55 UTC FDB012504 Demissidine 3-epidemissidine belongs to solanidines and derivatives class of compounds. Those are steroids with a structure based on the solanidane skeleton. Solanidane arises from the conversion of a cholestane side-chain into a bicyclic system. 3-epidemissidine is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). 3-epidemissidine can be found in alcoholic beverages, potato, and root vegetables, which makes 3-epidemissidine a potential biomarker for the consumption of these food products. Dihydrosolanidine T Solanidan-3-ol, 9CI Solanine D C28H48O5 464.687 464.350174646 (2R,5R,16S)-15-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-5-hydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.0^{2,7}.0^{12,16}]octadecan-8-one (2R,5R,16S)-15-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-5-hydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.0^{2,7}.0^{12,16}]octadecan-8-one 474-08-8 [H][C@](C)(C(C)C)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(C)C1([H])CCC2([H])C3([H])COC(=O)C4([H])C[C@]([H])(O)CC[C@]4(C)C3([H])CC[C@]12C InChI=1S/C28H48O5/c1-15(2)16(3)24(30)25(31)17(4)20-7-8-21-19-14-33-26(32)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-25,29-31H,7-14H2,1-6H3/t16-,17-,18+,19?,20?,21?,22?,23?,24+,25+,27+,28+/m0/s1 LLFIMDUWAVPJEJ-IPLAFFEMSA-N belongs to the class of organic compounds known as brassinolides and derivatives. These are cholestane based steroid lactones containing benzo[c]indeno[5,4-e]oxepin-3-one. Brassinolides and derivatives Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Steroid lactones Aliphatic heteropolycyclic compounds Carbonyl compounds Carboxylic acid esters Cyclic alcohols and derivatives Hydrocarbon derivatives Lactones Monocarboxylic acids and derivatives Organic oxides Oxacyclic compounds Oxepanes Secondary alcohols Alcohol Aliphatic heteropolycyclic compound Brassinolide-skeleton Caprolactone Carbonyl group Carboxylic acid derivative Carboxylic acid ester Cyclic alcohol Hydrocarbon derivative Lactone Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxepane Secondary alcohol brassinosteroid logp 3.44 ALOGPS logs -4.47 ALOGPS solubility 1.56e-02 g/l ALOGPS logp 4.2 ChemAxon pka_strongest_acidic 13.64 ChemAxon pka_strongest_basic -2.7 ChemAxon iupac (2R,5R,16S)-15-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-5-hydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.0^{2,7}.0^{12,16}]octadecan-8-one ChemAxon average_mass 464.687 ChemAxon mono_mass 464.350174646 ChemAxon smiles [H][C@](C)(C(C)C)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(C)C1([H])CCC2([H])C3([H])COC(=O)C4([H])C[C@]([H])(O)CC[C@]4(C)C3([H])CC[C@]12C ChemAxon formula C28H48O5 ChemAxon inchi InChI=1S/C28H48O5/c1-15(2)16(3)24(30)25(31)17(4)20-7-8-21-19-14-33-26(32)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-25,29-31H,7-14H2,1-6H3/t16-,17-,18+,19?,20?,21?,22?,23?,24+,25+,27+,28+/m0/s1 ChemAxon inchikey LLFIMDUWAVPJEJ-IPLAFFEMSA-N ChemAxon polar_surface_area 86.99 ChemAxon refractivity 129.05 ChemAxon polarizability 54.51 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 4 ChemAxon donor_count 3 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 3605383 Specdb::MsMs 3605384 Specdb::MsMs 3605385 Specdb::MsMs 3605386 Specdb::MsMs 3605387 Specdb::MsMs 3605388 Potato Type 1 specific Solanum tuberosum 4113 Anti cholinesterase 184 An EC 3.1.1.* (carboxylic ester hydrolase) inhibitor that interferes with the action of cholinesterase (EC 3.1.1.8). Anti feedant 275 Insectifuge 1041 Strictly, a substance intended to kill members of the class Insecta. In common usage, any substance used for preventing, destroying, repelling or controlling insects.