1.0 2011-09-21 01:50:54 UTC 2015-07-21 06:59:38 UTC FDB029155 2-Hydroxyestrone-4-S-glutathione 2-Hydroxyestrone-4-S-glutathione is a glutathione conjugate derivative of Estrone Estrone (also oestrone) is an estrogenic hormone secreted by the ovary. Its molecular formula is C18H22O2. estrone has a melting point of 254.5 degrees Celsius. estrone is one of the three estrogens, which also include estriol and estradiol. estrone is the least prevalent of the three hormones, estradiol being prevalent almost always in a female body, estriol being prevalent primarily during pregnancy. estrone sulfate is relevant to health and disease due to its conversion to estrone sulfate, a long-lived derivative of estrone. estrone sulfate acts as a pool of estrone which can be converted as needed to the more active estradiol. [HMDB] 2,3-dihydroxy-1,3,5[10]-estratriene-17-one-4-S-glutathione C28H37N3O9S 591.673 591.225050487 (2R)-2-amino-4-{[(1S)-1-[(carboxymethyl)carbamoyl]-2-{[(15S)-4,5-dihydroxy-15-methyl-14-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-6-yl]sulfanyl}ethyl]carbamoyl}butanoic acid (2R)-2-amino-4-{[(1S)-1-(carboxymethylcarbamoyl)-2-{[(15S)-4,5-dihydroxy-15-methyl-14-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-6-yl]sulfanyl}ethyl]carbamoyl}butanoic acid C[C@]12CCC3C(CCC4=C3C=C(O)C(O)=C4SC[C@@H](NC(=O)CC[C@@H](N)C(O)=O)C(=O)NCC(O)=O)C1CCC2=O InChI=1S/C28H37N3O9S/c1-28-9-8-13-14(17(28)4-6-21(28)33)2-3-15-16(13)10-20(32)24(37)25(15)41-12-19(26(38)30-11-23(35)36)31-22(34)7-5-18(29)27(39)40/h10,13-14,17-19,32,37H,2-9,11-12,29H2,1H3,(H,30,38)(H,31,34)(H,35,36)(H,39,40)/t13?,14?,17?,18-,19-,28+/m1/s1 ZKSQMGPMDHYFMB-GEAYSQNSSA-N belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Oligopeptides Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Aromatic homopolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids 17-oxosteroids 3-hydroxysteroids Alkylarylthioethers Alpha amino acid amides Amino acids Carboxylic acids Cysteine and derivatives D-alpha-amino acids Dicarboxylic acids and derivatives Estrogens and derivatives Gamma-glutamyl peptides Glutamine and derivatives Hydrocarbon derivatives Ketones Monoalkylamines N-acyl amines N-acyl-alpha amino acids Organic oxides Organopnictogen compounds Phenanthrenes and derivatives Secondary carboxylic acid amides Sulfenyl compounds Tetralins Thiophenol ethers 1-hydroxy-2-unsubstituted benzenoid 17-oxosteroid 2-hydroxysteroid 3-hydroxysteroid Alkylarylthioether Alpha-amino acid Alpha-amino acid amide Alpha-amino acid or derivatives Alpha-oligopeptide Amine Amino acid Amino acid or derivatives Aromatic homopolycyclic compound Aryl thioether Benzenoid Carbonyl group Carboxamide group Carboxylic acid Cysteine or derivatives D-alpha-amino acid Dicarboxylic acid or derivatives Estrane-skeleton Estrogen-skeleton Fatty acyl Fatty amide Gamma-glutamyl alpha peptide Glutamine or derivatives Hydrocarbon derivative Hydroxysteroid Ketone N-acyl-alpha amino acid or derivatives N-acyl-alpha-amino acid N-acyl-amine N-substituted-alpha-amino acid Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Organosulfur compound Oxosteroid Phenanthrene Primary aliphatic amine Primary amine Secondary carboxylic acid amide Steroid Sulfenyl compound Tetralin Thioether Thiophenol ether Solid logp -0.84 ALOGPS logs -4.15 ALOGPS solubility 4.17e-02 g/l ALOGPS logp -1.2 ChemAxon pka_strongest_acidic 1.72 ChemAxon pka_strongest_basic 9.12 ChemAxon iupac (2R)-2-amino-4-{[(1S)-1-[(carboxymethyl)carbamoyl]-2-{[(15S)-4,5-dihydroxy-15-methyl-14-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-6-yl]sulfanyl}ethyl]carbamoyl}butanoic acid ChemAxon average_mass 591.673 ChemAxon mono_mass 591.225050487 ChemAxon smiles C[C@]12CCC3C(CCC4=C3C=C(O)C(O)=C4SC[C@@H](NC(=O)CC[C@@H](N)C(O)=O)C(=O)NCC(O)=O)C1CCC2=O ChemAxon formula C28H37N3O9S ChemAxon inchi InChI=1S/C28H37N3O9S/c1-28-9-8-13-14(17(28)4-6-21(28)33)2-3-15-16(13)10-20(32)24(37)25(15)41-12-19(26(38)30-11-23(35)36)31-22(34)7-5-18(29)27(39)40/h10,13-14,17-19,32,37H,2-9,11-12,29H2,1H3,(H,30,38)(H,31,34)(H,35,36)(H,39,40)/t13?,14?,17?,18-,19-,28+/m1/s1 ChemAxon inchikey ZKSQMGPMDHYFMB-GEAYSQNSSA-N ChemAxon polar_surface_area 216.35 ChemAxon refractivity 148.7 ChemAxon polarizability 61.79 ChemAxon rotatable_bond_count 11 ChemAxon acceptor_count 10 ChemAxon donor_count 7 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 320881 Specdb::MsMs 320882 Specdb::MsMs 320883 Specdb::MsMs 368368 Specdb::MsMs 368369 Specdb::MsMs 368370 Specdb::MsMs 2386790 Specdb::MsMs 2386791 Specdb::MsMs 2386792 Specdb::MsMs 2579205 Specdb::MsMs 2579206 Specdb::MsMs 2579207 Specdb::NmrOneD 151770 Specdb::NmrOneD 151771 Specdb::NmrOneD 151772 Specdb::NmrOneD 151773 Specdb::NmrOneD 151774 Specdb::NmrOneD 151775 Specdb::NmrOneD 151776 Specdb::NmrOneD 151777 Specdb::NmrOneD 151778 Specdb::NmrOneD 151779 Specdb::NmrOneD 151780 Specdb::NmrOneD 151781 Specdb::NmrOneD 151782 Specdb::NmrOneD 151783 Specdb::NmrOneD 151784 Specdb::NmrOneD 151785 Specdb::NmrOneD 151786 Specdb::NmrOneD 151787 Specdb::NmrOneD 151788 Specdb::NmrOneD 151789 Specdb::CMs 24778 Specdb::CMs 39978 Specdb::CMs 282888 Specdb::CMs 419431 Specdb::CMs 419432 Specdb::CMs 419433 Specdb::CMs 419434 Specdb::CMs 419435 Specdb::CMs 419436 Specdb::CMs 419437 Specdb::CMs 419438 Specdb::CMs 419439 Specdb::CMs 419440 Specdb::CMs 419441 Specdb::CMs 419442 Specdb::CMs 419443 Specdb::CMs 419444 Specdb::CMs 419445 Specdb::CMs 419446 Specdb::CMs 419447 Specdb::CMs 419448 Specdb::CMs 419449 Specdb::CMs 419450 Specdb::CMs 419451 Specdb::CMs 419452 HMDB12624 Glutathione S-transferase theta-2 P0CG29 GSTT2