1.0 2010-04-08 22:14:22 UTC 2019-11-26 03:17:31 UTC FDB019473 Stigmastane-3,6-dione Constituent of mature wheat straw (Triticum aestivum). Stigmastane-3,6-dione is found in wheat and cereals and cereal products. Stigmastane-3,6-dione C29H48O2 428.6902 428.36543078 14-(5-ethyl-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,8-dione 14-(5-ethyl-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,8-dione CCC(CCC(C)C1CCC2C3CC(=O)C4CC(=O)CCC4(C)C3CCC12C)C(C)C InChI=1S/C29H48O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(31)26-16-21(30)12-14-29(26,6)25(22)13-15-28(23,24)5/h18-20,22-26H,7-17H2,1-6H3 HMMVBUVVQLUGQA-UHFFFAOYSA-N belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24. Stigmastanes and derivatives Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Stigmastanes and derivatives Aliphatic homopolycyclic compounds 3-oxosteroids 6-oxosteroids Cyclic ketones Ecdysteroids Hydrocarbon derivatives Organic oxides Triterpenoids 3-oxosteroid 6-oxosteroid Aliphatic homopolycyclic compound Carbonyl group Cyclic ketone Ecdysteroid Hydrocarbon derivative Ketone Organic oxide Organic oxygen compound Organooxygen compound Oxosteroid Stigmastane-skeleton Triterpenoid logp 6.16 ALOGPS logs -7.09 ALOGPS solubility 3.47e-05 g/l ALOGPS melting_point Mp 195-198° logp 7.53 ChemAxon pka_strongest_acidic 17.77 ChemAxon pka_strongest_basic -7.1 ChemAxon iupac 14-(5-ethyl-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,8-dione ChemAxon average_mass 428.6902 ChemAxon mono_mass 428.36543078 ChemAxon smiles CCC(CCC(C)C1CCC2C3CC(=O)C4CC(=O)CCC4(C)C3CCC12C)C(C)C ChemAxon formula C29H48O2 ChemAxon inchi InChI=1S/C29H48O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(31)26-16-21(30)12-14-29(26,6)25(22)13-15-28(23,24)5/h18-20,22-26H,7-17H2,1-6H3 ChemAxon inchikey HMMVBUVVQLUGQA-UHFFFAOYSA-N ChemAxon polar_surface_area 34.14 ChemAxon refractivity 128.56 ChemAxon polarizability 53.66 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 2 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 22222 Specdb::CMs 164476 Specdb::MsMs 8399 Specdb::MsMs 8400 Specdb::MsMs 8401 Specdb::MsMs 15071 Specdb::MsMs 15072 Specdb::MsMs 15073 Specdb::MsMs 2777018 Specdb::MsMs 2777019 Specdb::MsMs 2777020 Specdb::MsMs 2902344 Specdb::MsMs 2902345 Specdb::MsMs 2902346 HMDB39822 #<Reference:0x00007f093c092a08> Breakfast cereal Type 2 specific Cereals and cereal products Unknown generic Wheat Type 1 specific Triticum 4564