1.0 2010-04-08 22:04:55 UTC 2019-11-26 02:56:17 UTC FDB001308 7-Oxostigmasterol Isolated from roots of French bean. 7-Oxostigmasterol is found in barley and pulses. 7-Oxostigmasterol C29H46O2 426.6743 426.349780716 14-[(3Z)-5-ethyl-6-methylhept-3-en-2-yl]-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-9-one 14-[(3Z)-5-ethyl-6-methylhept-3-en-2-yl]-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-9-one 36449-99-7 CCC(\C=C/C(C)C1CCC2C3C(CCC12C)C1(C)CCC(O)CC1=CC3=O)C(C)C InChI=1S/C29H46O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-27-25(13-15-29(23,24)6)28(5)14-12-22(30)16-21(28)17-26(27)31/h8-9,17-20,22-25,27,30H,7,10-16H2,1-6H3/b9-8- UKMCCFHULJHJNS-HJWRWDBZSA-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-hydroxy delta-5-steroids 7-oxosteroids C24-propyl sterols and derivatives Cyclic alcohols and derivatives Cyclohexenones Delta-5-steroids Hydrocarbon derivatives Organic oxides Secondary alcohols Triterpenoids 3-hydroxy-delta-5-steroid 3-hydroxysteroid 7-oxosteroid Alcohol Aliphatic homopolycyclic compound C24-propyl-sterol-skeleton Carbonyl group Cyclic alcohol Cyclohexenone Delta-5-steroid Hydrocarbon derivative Hydroxysteroid Ketone Organic oxide Organic oxygen compound Organooxygen compound Oxosteroid Secondary alcohol Stigmastane-skeleton Triterpenoid logp 5.80 ALOGPS logs -6.41 ALOGPS solubility 1.65e-04 g/l ALOGPS melting_point Mp 162° logp 6.92 ChemAxon pka_strongest_acidic 17.39 ChemAxon pka_strongest_basic -1.4 ChemAxon iupac 14-[(3Z)-5-ethyl-6-methylhept-3-en-2-yl]-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-9-one ChemAxon average_mass 426.6743 ChemAxon mono_mass 426.349780716 ChemAxon smiles CCC(\C=C/C(C)C1CCC2C3C(CCC12C)C1(C)CCC(O)CC1=CC3=O)C(C)C ChemAxon formula C29H46O2 ChemAxon inchi InChI=1S/C29H46O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-27-25(13-15-29(23,24)6)28(5)14-12-22(30)16-21(28)17-26(27)31/h8-9,17-20,22-25,27,30H,7,10-16H2,1-6H3/b9-8- ChemAxon inchikey UKMCCFHULJHJNS-HJWRWDBZSA-N ChemAxon polar_surface_area 37.3 ChemAxon refractivity 131.53 ChemAxon polarizability 52.54 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 2 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 12918 Specdb::CMs 41696 Specdb::CMs 162050 Specdb::MsMs 75696 Specdb::MsMs 75697 Specdb::MsMs 75698 Specdb::MsMs 135384 Specdb::MsMs 135385 Specdb::MsMs 135386 Specdb::MsMs 2274357 Specdb::MsMs 2274358 Specdb::MsMs 2274359 Specdb::MsMs 3091921 Specdb::MsMs 3091922 Specdb::MsMs 3091923 HMDB30015 #<Reference:0x000055ce3052c0e8> Barley Type 1 specific Hordeum vulgare 4513 Pulses Unknown generic