1.0 2010-04-08 22:12:59 UTC 2019-11-26 03:14:35 UTC FDB017275 Stigmast-4-ene-3,6-dione Constituent of mature wheat straw (Triticum aestivum). Stigmast-4-ene-3,6-dione is found in many foods, some of which are soy bean, wheat, cereals and cereal products, and bamboo shoots. (-)-Stigmast-4-en-3,6-dione 24-Ethylcholest-4-ene-3,6-dione Stigmast-4-en-3,6-dione Stigmast-4-ene-3,6-dione C29H46O2 426.6743 426.349780716 (2R,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-ene-5,8-dione (2R,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-ene-5,8-dione 57458-57-8 CC[C@H](CC[C@@H](C)C1CCC2C3CC(=O)C4=CC(=O)CC[C@]4(C)C3CC[C@]12C)C(C)C InChI=1S/C29H46O2/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/h16,18-20,22-25H,7-15,17H2,1-6H3/t19-,20-,22?,23?,24?,25?,28-,29-/m1/s1 UVFOCYGYACXLAY-UQYXHCMHSA-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-oxo delta-4-steroids 6-oxosteroids Cyclohexenones Delta-4-steroids Hydrocarbon derivatives Organic oxides Triterpenoids 3-oxo-delta-4-steroid 3-oxosteroid 6-oxosteroid Aliphatic homopolycyclic compound Carbonyl group Cyclic ketone Cyclohexenone Delta-4-steroid Hydrocarbon derivative Ketone Organic oxide Organic oxygen compound Organooxygen compound Oxosteroid Stigmastane-skeleton Triterpenoid logp 6.20 ALOGPS logs -7.12 ALOGPS solubility 3.21e-05 g/l ALOGPS melting_point Mp 170-172° logp 7.74 ChemAxon pka_strongest_acidic 19.65 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2R,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-ene-5,8-dione ChemAxon average_mass 426.6743 ChemAxon mono_mass 426.349780716 ChemAxon smiles CC[C@H](CC[C@@H](C)C1CCC2C3CC(=O)C4=CC(=O)CC[C@]4(C)C3CC[C@]12C)C(C)C ChemAxon formula C29H46O2 ChemAxon inchi InChI=1S/C29H46O2/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/h16,18-20,22-25H,7-15,17H2,1-6H3/t19-,20-,22?,23?,24?,25?,28-,29-/m1/s1 ChemAxon inchikey UVFOCYGYACXLAY-UQYXHCMHSA-N ChemAxon polar_surface_area 34.14 ChemAxon refractivity 129.41 ChemAxon polarizability 53.05 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 2 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 19892 Specdb::CMs 172408 Specdb::MsMs 65448 Specdb::MsMs 65449 Specdb::MsMs 65450 Specdb::MsMs 122853 Specdb::MsMs 122854 Specdb::MsMs 122855 Specdb::MsMs 2668099 Specdb::MsMs 2668100 Specdb::MsMs 2668101 Specdb::MsMs 3014605 Specdb::MsMs 3014606 Specdb::MsMs 3014607 HMDB38063 #<Reference:0x000055ce302b01c0> Bamboo shoots Type 1 specific Phyllostachys edulis 38705 Breakfast cereal Type 2 specific Cereals and cereal products Unknown generic Date Type 1 specific Phoenix dactylifera 42345 Soy bean Type 1 specific Glycine max 3847 Wheat Type 1 specific Triticum 4564