1.0 2018-06-29 22:18:06 UTC 2020-05-11 20:56:43 UTC BMDB0062198 BMDB62198 beta-Sitosterol (-)-beta-Sitosterol (24R)-Ethylcholest-5-en-3beta-ol (24R)-Stigmast-5-en-3beta-ol (3beta)-Stigmast-5-en-3-ol 22,23-Dihydrostigmasterol 24alpha-Ethylcholesterol alpha-Dihydrofucosterol Azuprostat beta-Sitosterin Cupreol Nimbosterol Triastonal Sitosterol Harzol (-)-b-Sitosterol (-)-Β-sitosterol (24R)-Ethylcholest-5-en-3b-ol (24R)-Ethylcholest-5-en-3β-ol (24R)-Stigmast-5-en-3b-ol (24R)-Stigmast-5-en-3β-ol (3b)-Stigmast-5-en-3-ol (3Β)-stigmast-5-en-3-ol 24a-Ethylcholesterol 24Α-ethylcholesterol a-Dihydrofucosterol Α-dihydrofucosterol b-Sitosterin Β-sitosterin b-Sitosterol Β-sitosterol 24-Ethylcholest-5-en-3 beta-ol 24-Ethylcholesterol 3beta-Sitosterol 3beta-Stigmast-5-en-3-ol Clionasterol Sitosterol, (3beta)-isomer 22,23-Dihydro-stigmasterol a-Phytosterol alpha-Phytosterol Angelicin beta-Phytosterol Cinchol D5-Stigmasten-3b-ol Delta5-Stigmasten-3b-ol Phytosterol Prostasal Quebrachol Rhamnol Sito-lande Sobatum Stigmast-5-en-3-ol Stigmast-5-en-3b-ol Stigmast-5-en-3beta-ol Stigmast-5-en-3β-ol delta5-Stigmasten-3beta-ol Δ5-stigmasten-3β-ol Α-phytosterol Rhammol Δ5-stigmasten-3beta-ol beta-Sitosterol C29H50O 414.718 414.38616623 (1S,2R,5S,10S,11S,14R,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-ol (1S,2R,5S,10S,11S,14R,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-ol 83-46-5 [H][C@@](CC)(CC[C@@]([H])(C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC=C4C[C@@]([H])(O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)C(C)C InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1 KZJWDPNRJALLNS-VJSFXXLFSA-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. Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Stigmastanes and derivatives Stigmastanes and derivatives 3-beta-hydroxy delta-5-steroids 3-beta-hydroxysteroids C24-propyl sterols and derivatives Cyclic alcohols and derivatives Delta-5-steroids Hydrocarbon derivatives Secondary alcohols Triterpenoids 3-beta-hydroxy-delta-5-steroid 3-beta-hydroxysteroid 3-hydroxy-delta-5-steroid 3-hydroxysteroid Alcohol Aliphatic homopolycyclic compound C24-propyl-sterol-skeleton Cyclic alcohol Delta-5-steroid Hydrocarbon derivative Hydroxysteroid Organic oxygen compound Organooxygen compound Secondary alcohol Stigmastane-skeleton Triterpenoid Aliphatic homopolycyclic compounds 3beta-sterol Stigmasterols and C24-ethyl derivatives Stigmasterols and C24-ethyl derivatives phytosterols stigmastane logp 7.27 ALOGPS logs -7.35 ALOGPS logp 7.84 ChemAxon pka_strongest_acidic 18.2 ChemAxon pka_strongest_basic -1.4 ChemAxon iupac (1S,2R,5S,10S,11S,14R,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-ol ChemAxon average_mass 414.718 ChemAxon mono_mass 414.38616623 ChemAxon smiles [H][C@@](CC)(CC[C@@]([H])(C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC=C4C[C@@]([H])(O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)C(C)C ChemAxon formula C29H50O ChemAxon inchi InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1 ChemAxon inchikey KZJWDPNRJALLNS-VJSFXXLFSA-N ChemAxon polar_surface_area 20.23 ChemAxon refractivity 129.77 ChemAxon polarizability 54.21 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 1 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon number_of_rings 4 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::EiMs 1806 Specdb::NmrOneD 1568 Specdb::NmrTwoD 1510 Specdb::CMs 2300 Specdb::CMs 22429 Specdb::CMs 26745 Specdb::CMs 27178 Specdb::CMs 27305 Specdb::CMs 28005 Specdb::CMs 29809 Specdb::CMs 31246 Specdb::CMs 37803 Specdb::CMs 136610 Specdb::CMs 144344 Specdb::CMs 1080132 Specdb::MsMs 1202 Specdb::MsMs 1203 Specdb::MsMs 1204 Specdb::MsMs 4724 Specdb::MsMs 4725 Specdb::MsMs 4726 Specdb::MsMs 4727 Specdb::MsMs 315850 Specdb::MsMs 315851 Specdb::MsMs 315852 Specdb::MsMs 361942 Specdb::MsMs 361943 Specdb::MsMs 361944 Specdb::MsMs 2386661 Specdb::MsMs 2386662 Specdb::MsMs 2386663 Specdb::MsMs 2578965 Specdb::MsMs 2578966 Specdb::MsMs 2578967 Fibroblasts Wishart DS, Feunang YD, Marcu A, Guo AC, Liang K, Vazquez-Fresno R, Sajed T, Johnson D, Li C, Karu N, Sayeeda Z, Lo E, Assempour N, Berjanskii M, Singhal S, Arndt D, Liang Y, Badran H, Grant J, Serra-Cayuela A, Liu Y, Mandal R, Neveu V, Pon A, Knox C, Wilson M, Manach C, Scalbert A: HMDB 4.0: the human metabolome database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D608-D617. doi: 10.1093/nar/gkx1089. 29140435 Intestine Wishart DS, Feunang YD, Marcu A, Guo AC, Liang K, Vazquez-Fresno R, Sajed T, Johnson D, Li C, Karu N, Sayeeda Z, Lo E, Assempour N, Berjanskii M, Singhal S, Arndt D, Liang Y, Badran H, Grant J, Serra-Cayuela A, Liu Y, Mandal R, Neveu V, Pon A, Knox C, Wilson M, Manach C, Scalbert A: HMDB 4.0: the human metabolome database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D608-D617. doi: 10.1093/nar/gkx1089. 29140435 Kidney Wishart DS, Feunang YD, Marcu A, Guo AC, Liang K, Vazquez-Fresno R, Sajed T, Johnson D, Li C, Karu N, Sayeeda Z, Lo E, Assempour N, Berjanskii M, Singhal S, Arndt D, Liang Y, Badran H, Grant J, Serra-Cayuela A, Liu Y, Mandal R, Neveu V, Pon A, Knox C, Wilson M, Manach C, Scalbert A: HMDB 4.0: the human metabolome database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D608-D617. doi: 10.1093/nar/gkx1089. 29140435 Liver Wishart DS, Feunang YD, Marcu A, Guo AC, Liang K, Vazquez-Fresno R, Sajed T, Johnson D, Li C, Karu N, Sayeeda Z, Lo E, Assempour N, Berjanskii M, Singhal S, Arndt D, Liang Y, Badran H, Grant J, Serra-Cayuela A, Liu Y, Mandal R, Neveu V, Pon A, Knox C, Wilson M, Manach C, Scalbert A: HMDB 4.0: the human metabolome database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D608-D617. doi: 10.1093/nar/gkx1089. 29140435 Prostate Tissue Wishart DS, Feunang YD, Marcu A, Guo AC, Liang K, Vazquez-Fresno R, Sajed T, Johnson D, Li C, Karu N, Sayeeda Z, Lo E, Assempour N, Berjanskii M, Singhal S, Arndt D, Liang Y, Badran H, Grant J, Serra-Cayuela A, Liu Y, Mandal R, Neveu V, Pon A, Knox C, Wilson M, Manach C, Scalbert A: HMDB 4.0: the human metabolome database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D608-D617. doi: 10.1093/nar/gkx1089. 29140435 Testis Wishart DS, Feunang YD, Marcu A, Guo AC, Liang K, Vazquez-Fresno R, Sajed T, Johnson D, Li C, Karu N, Sayeeda Z, Lo E, Assempour N, Berjanskii M, Singhal S, Arndt D, Liang Y, Badran H, Grant J, Serra-Cayuela A, Liu Y, Mandal R, Neveu V, Pon A, Knox C, Wilson M, Manach C, Scalbert A: HMDB 4.0: the human metabolome database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D608-D617. doi: 10.1093/nar/gkx1089. 29140435 C01753 FDB012362 222284 192962 27693 CPD-4143 C00023770 Beta-Sitosterol 169