1.0 2011-04-06 18:11:45 UTC 2015-07-21 06:56:05 UTC FDB021781 17-Beta-Estradiol-3,17-beta-sulfate 17-Beta-Estradiol-3,17-beta-sulfate is found in milk. E2-3S-17S Estradiol disulfuric acid Estradiol disulphate Estradiol disulphuric acid C18H24O8S2 432.508 432.091259124 [(1S,10R,11S,14S,15S)-15-methyl-5-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-14-yl]oxidanesulfonic acid [(1S,10R,11S,14S,15S)-15-methyl-5-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-14-yl]oxidanesulfonic acid [H][C@@]12CC[C@H](OS(O)(=O)=O)[C@@]1(C)CC[C@]1([H])C3=CC=C(OS(O)(=O)=O)C=C3CC[C@@]21[H] InChI=1S/C18H24O8S2/c1-18-9-8-14-13-5-3-12(25-27(19,20)21)10-11(13)2-4-15(14)16(18)6-7-17(18)26-28(22,23)24/h3,5,10,14-17H,2,4,6-9H2,1H3,(H,19,20,21)(H,22,23,24)/t14-,15-,16+,17+,18+/m1/s1 VPLAJGAMHNQZIY-ZBRFXRBCSA-N belongs to the class of organic compounds known as sulfated steroids. These are sterol lipids containing a sulfate group attached to the steroid skeleton. Sulfated steroids Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Sulfated steroids Aromatic homopolycyclic compounds Alkyl sulfates Arylsulfates Estrane steroids Hydrocarbon derivatives Organic oxides Organooxygen compounds Phenanthrenes and derivatives Sulfuric acid monoesters Tetralins Alkyl sulfate Aromatic homopolycyclic compound Arylsulfate Benzenoid Estrane-skeleton Hydrocarbon derivative Organic oxide Organic oxygen compound Organic sulfuric acid or derivatives Organooxygen compound Phenanthrene Sulfate-ester Sulfated steroid skeleton Sulfuric acid ester Sulfuric acid monoester Tetralin Solid logp -0.91 ALOGPS logs -4.40 ALOGPS solubility 1.73e-02 g/l ALOGPS logp 3.33 ChemAxon pka_strongest_acidic -1.9 ChemAxon iupac [(1S,10R,11S,14S,15S)-15-methyl-5-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-14-yl]oxidanesulfonic acid ChemAxon average_mass 432.508 ChemAxon mono_mass 432.091259124 ChemAxon smiles [H][C@@]12CC[C@H](OS(O)(=O)=O)[C@@]1(C)CC[C@]1([H])C3=CC=C(OS(O)(=O)=O)C=C3CC[C@@]21[H] ChemAxon formula C18H24O8S2 ChemAxon inchi InChI=1S/C18H24O8S2/c1-18-9-8-14-13-5-3-12(25-27(19,20)21)10-11(13)2-4-15(14)16(18)6-7-17(18)26-28(22,23)24/h3,5,10,14-17H,2,4,6-9H2,1H3,(H,19,20,21)(H,22,23,24)/t14-,15-,16+,17+,18+/m1/s1 ChemAxon inchikey VPLAJGAMHNQZIY-ZBRFXRBCSA-N ChemAxon polar_surface_area 127.2 ChemAxon refractivity 99.89 ChemAxon polarizability 43.24 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 6 ChemAxon donor_count 2 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 19857 Specdb::CMs 172821 Specdb::MsMs 60006 Specdb::MsMs 60007 Specdb::MsMs 60008 Specdb::MsMs 116253 Specdb::MsMs 116254 Specdb::MsMs 116255 Specdb::MsMs 2712779 Specdb::MsMs 2712780 Specdb::MsMs 2712781 Specdb::MsMs 2965677 Specdb::MsMs 2965678 Specdb::MsMs 2965679 Specdb::NmrOneD 48622 Specdb::NmrOneD 48623 Specdb::NmrOneD 48624 Specdb::NmrOneD 48625 Specdb::NmrOneD 48626 Specdb::NmrOneD 48627 Specdb::NmrOneD 48628 Specdb::NmrOneD 48629 Specdb::NmrOneD 48630 Specdb::NmrOneD 48631 Specdb::NmrOneD 48632 Specdb::NmrOneD 48633 Specdb::NmrOneD 48634 Specdb::NmrOneD 48635 Specdb::NmrOneD 48636 Specdb::NmrOneD 48637 Specdb::NmrOneD 48638 Specdb::NmrOneD 48639 Specdb::NmrOneD 48640 Specdb::NmrOneD 48641 HMDB41620 #<Reference:0x000055ce31bf79a8> #<Reference:0x000055ce31bf77f0>