1.0 2011-09-21 00:34:42 UTC 2018-05-02 11:55:22 UTC FDB023786 4-Hydroxyestrone A human metabolite taken as a putative food compound of mammalian origin [HMDB] 1,3,5(10)-estratriene-3,4-diol-17-one 3,4-dihydroxy-1,3,5(10)-estratrien-17-one 3,4-dihydroxy-estra-1,3,5(10)-trien-17-one 3,4-Dihydroxyestra-1,3,5(10)-trien-17-one 4-hydroxy catechol estrogen 4OHEs estra-1,3,5(10)-triene-3,4-diol-17-one C18H22O3 286.3655 286.15689457 (15R)-5,6-dihydroxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2(7),3,5-trien-14-one (15R)-5,6-dihydroxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2(7),3,5-trien-14-one 3131-23-5 C[C@@]12CCC3C(CCC4=C3C=CC(O)=C4O)C1CCC2=O InChI=1S/C18H22O3/c1-18-9-8-11-10-4-6-15(19)17(21)13(10)3-2-12(11)14(18)5-7-16(18)20/h4,6,11-12,14,19,21H,2-3,5,7-9H2,1H3/t11?,12?,14?,18-/m1/s1 XQZVQQZZOVBNLU-KQWCVQSUSA-N belongs to the class of organic compounds known as estrogens and derivatives. These are steroids with a structure containing a 3-hydroxylated estrane. Estrogens and derivatives Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Estrane steroids Aromatic homopolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 17-oxosteroids 3-hydroxysteroids Hydrocarbon derivatives Ketones Organic oxides Phenanthrenes and derivatives Tetralins 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 17-oxosteroid 3-hydroxysteroid 4-hydroxysteroid Aromatic homopolycyclic compound Benzenoid Carbonyl group Estrogen-skeleton Hydrocarbon derivative Hydroxysteroid Ketone Organic oxide Organic oxygen compound Organooxygen compound Oxosteroid Phenanthrene Tetralin Solid logp 3.00 ALOGPS logs -4.04 ALOGPS solubility 2.61e-02 g/l ALOGPS logp 4.01 ChemAxon pka_strongest_acidic 9.69 ChemAxon pka_strongest_basic -6.3 ChemAxon iupac (15R)-5,6-dihydroxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2(7),3,5-trien-14-one ChemAxon average_mass 286.3655 ChemAxon mono_mass 286.15689457 ChemAxon smiles C[C@@]12CCC3C(CCC4=C3C=CC(O)=C4O)C1CCC2=O ChemAxon formula C18H22O3 ChemAxon inchi InChI=1S/C18H22O3/c1-18-9-8-11-10-4-6-15(19)17(21)13(10)3-2-12(11)14(18)5-7-16(18)20/h4,6,11-12,14,19,21H,2-3,5,7-9H2,1H3/t11?,12?,14?,18-/m1/s1 ChemAxon inchikey XQZVQQZZOVBNLU-KQWCVQSUSA-N ChemAxon polar_surface_area 57.53 ChemAxon refractivity 81.06 ChemAxon polarizability 32.18 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 3 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 14627 Specdb::CMs 38917 Specdb::CMs 163238 Specdb::MsMs 51591 Specdb::MsMs 51592 Specdb::MsMs 51593 Specdb::MsMs 114222 Specdb::MsMs 114223 Specdb::MsMs 114224 Specdb::MsMs 2716003 Specdb::MsMs 2716004 Specdb::MsMs 2716005 Specdb::MsMs 2962140 Specdb::MsMs 2962141 Specdb::MsMs 2962142 HMDB05895 Anatidae Type 1 specific Anatidae 8830 Beefalo Type 1 specific Bos taurus X Bison bison 297284 Bison Type 1 specific Bison bison 9901 Buffalo Type 1 specific Bubalus bubalis 89462 Cattle (Beef, Veal) Type 1 specific Bos taurus 9913 Chicken Type 1 specific Gallus gallus 9031 Columbidae (Dove, Pigeon) Type 1 specific Columbidae 8930 Deer Type 1 specific Cervidae 9850 Domestic goat Type 1 specific Capra aegagrus hircus 9925 Domestic pig Type 1 specific Sus scrofa domestica 9825 Elk Type 1 specific Cervus canadensis 1574408 Emu Type 1 specific Dromaius novaehollandiae 8790 European rabbit Type 1 specific Oryctolagus 9984 Greylag goose Type 1 specific Anser anser 8843 Guinea hen Type 1 specific Numida meleagris 8996 Horse Type 1 specific Equus caballus 9796 Mallard duck Type 1 specific Anas platyrhynchos 8839 Mountain hare Type 1 specific Lepus timidus 62621 Mule deer Type 1 specific Odocoileus 9871 Ostrich Type 1 specific Struthio camelus 8801 Pheasant Type 1 specific Phasianus colchicus 9054 Quail Type 1 specific Phasianidae 9005 Rabbit Type 1 specific Leporidae 9979 Rock ptarmigan Type 1 specific Lagopus muta 64668 Sheep (Mutton, Lamb) Type 1 specific Ovis aries 9940 Squab Type 1 specific Columba 8931 Turkey Type 1 specific Meleagris gallopavo 9103 Velvet duck Type 1 specific Melanitta fusca 371864 Wild boar Type 1 specific Sus scrofa 9823