1.0 2011-09-21 01:51:12 UTC 2015-07-21 06:59:39 UTC FDB029172 4-Hydroxyestrone-2-S-glutathione 4-Hydroxyestrone-2-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] 3,4-dihydroxy-1,3,5[10]-estratriene-17-one-2-S-glutathione C28H37N3O9S 591.673 591.225050487 (2R)-2-amino-4-{[(1S)-1-[(carboxymethyl)carbamoyl]-2-{[(15S)-5,6-dihydroxy-15-methyl-14-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-4-yl]sulfanyl}ethyl]carbamoyl}butanoic acid (2R)-2-amino-4-{[(1S)-1-(carboxymethylcarbamoyl)-2-{[(15S)-5,6-dihydroxy-15-methyl-14-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-4-yl]sulfanyl}ethyl]carbamoyl}butanoic acid C[C@]12CCC3C(CCC4=C3C=C(SC[C@@H](NC(=O)CC[C@@H](N)C(O)=O)C(=O)NCC(O)=O)C(O)=C4O)C1CCC2=O InChI=1S/C28H37N3O9S/c1-28-9-8-13-14(17(28)4-6-21(28)32)2-3-15-16(13)10-20(25(37)24(15)36)41-12-19(26(38)30-11-23(34)35)31-22(33)7-5-18(29)27(39)40/h10,13-14,17-19,36-37H,2-9,11-12,29H2,1H3,(H,30,38)(H,31,33)(H,34,35)(H,39,40)/t13?,14?,17?,18-,19-,28+/m1/s1 UKCFCQKNUGHMIT-GEAYSQNSSA-N belongs to the class of organic compounds known as 3-hydroxyacyl coas. These are organic compounds containing a 3-hydroxyl acylated coenzyme A derivative. 3-hydroxyacyl CoAs Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acyl thioesters Aromatic heteropolycyclic compounds 2,3,4-saturated fatty acyl CoAs 6-aminopurines Amino acids and derivatives Aminopyrimidines and derivatives Azacyclic compounds Carbonyl compounds Carbothioic S-esters Carboximidic acids Coenzyme A and derivatives Glycosylamines Heteroaromatic compounds Hydrocarbon derivatives Imidolactams Medium-chain fatty acyl CoAs Monoalkyl phosphates Monosaccharide phosphates N-substituted imidazoles Organic oxides Organic pyrophosphates Oxacyclic compounds Oxolanes Pentose phosphates Primary amines Propargyl-type 1,3-dipolar organic compounds Purine ribonucleoside diphosphates Ribonucleoside 3'-phosphates Secondary alcohols Sulfenyl compounds Thioesters 6-aminopurine Alcohol Alkyl phosphate Amine Amino acid or derivatives Aminopyrimidine Aromatic heteropolycyclic compound Azacycle Azole Carbonyl group Carbothioic s-ester Carboximidic acid Carboximidic acid derivative Carboxylic acid derivative Coenzyme a or derivatives Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Imidazole Imidazopyrimidine Imidolactam Monoalkyl phosphate Monosaccharide Monosaccharide phosphate N-glycosyl compound N-substituted imidazole Organic 1,3-dipolar compound Organic nitrogen compound Organic oxide Organic oxygen compound Organic phosphoric acid derivative Organic pyrophosphate Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organosulfur compound Oxacycle Oxolane Pentose monosaccharide Pentose phosphate Pentose-5-phosphate Phosphoric acid ester Primary amine Propargyl-type 1,3-dipolar organic compound Purine Purine ribonucleoside 3',5'-bisphosphate Purine ribonucleoside bisphosphate Purine ribonucleoside diphosphate Pyrimidine Ribonucleoside 3'-phosphate Secondary alcohol Sulfenyl compound Thiocarboxylic acid ester Thiocarboxylic acid or derivatives Solid logp -0.86 ALOGPS logs -4.15 ALOGPS solubility 4.23e-02 g/l ALOGPS logp -1.2 ChemAxon pka_strongest_acidic 1.73 ChemAxon pka_strongest_basic 9.12 ChemAxon iupac (2R)-2-amino-4-{[(1S)-1-[(carboxymethyl)carbamoyl]-2-{[(15S)-5,6-dihydroxy-15-methyl-14-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-4-yl]sulfanyl}ethyl]carbamoyl}butanoic acid ChemAxon average_mass 591.673 ChemAxon mono_mass 591.225050487 ChemAxon smiles C[C@]12CCC3C(CCC4=C3C=C(SC[C@@H](NC(=O)CC[C@@H](N)C(O)=O)C(=O)NCC(O)=O)C(O)=C4O)C1CCC2=O ChemAxon formula C28H37N3O9S ChemAxon inchi InChI=1S/C28H37N3O9S/c1-28-9-8-13-14(17(28)4-6-21(28)32)2-3-15-16(13)10-20(25(37)24(15)36)41-12-19(26(38)30-11-23(34)35)31-22(33)7-5-18(29)27(39)40/h10,13-14,17-19,36-37H,2-9,11-12,29H2,1H3,(H,30,38)(H,31,33)(H,34,35)(H,39,40)/t13?,14?,17?,18-,19-,28+/m1/s1 ChemAxon inchikey UKCFCQKNUGHMIT-GEAYSQNSSA-N ChemAxon polar_surface_area 216.35 ChemAxon refractivity 148.7 ChemAxon polarizability 62.06 ChemAxon rotatable_bond_count 11 ChemAxon acceptor_count 10 ChemAxon donor_count 7 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 288787 Specdb::MsMs 288788 Specdb::MsMs 288789 Specdb::MsMs 328021 Specdb::MsMs 328022 Specdb::MsMs 328023 Specdb::MsMs 2666053 Specdb::MsMs 2666054 Specdb::MsMs 2666055 Specdb::MsMs 3012461 Specdb::MsMs 3012462 Specdb::MsMs 3012463 Specdb::CMs 10340 Specdb::CMs 39991 Specdb::CMs 282889 Specdb::CMs 419658 Specdb::CMs 419659 Specdb::CMs 419660 Specdb::CMs 419661 Specdb::CMs 419662 Specdb::CMs 419663 Specdb::CMs 419664 Specdb::CMs 419665 Specdb::CMs 419666 Specdb::CMs 419667 Specdb::CMs 419668 Specdb::CMs 419669 Specdb::CMs 419670 Specdb::CMs 419671 Specdb::CMs 419672 Specdb::CMs 419673 Specdb::CMs 419674 Specdb::CMs 419675 Specdb::CMs 419676 Specdb::CMs 419677 Specdb::CMs 419678 Specdb::CMs 419679 Specdb::NmrOneD 151810 Specdb::NmrOneD 151811 Specdb::NmrOneD 151812 Specdb::NmrOneD 151813 Specdb::NmrOneD 151814 Specdb::NmrOneD 151815 Specdb::NmrOneD 151816 Specdb::NmrOneD 151817 Specdb::NmrOneD 151818 Specdb::NmrOneD 151819 Specdb::NmrOneD 151820 Specdb::NmrOneD 151821 Specdb::NmrOneD 151822 Specdb::NmrOneD 151823 Specdb::NmrOneD 151824 Specdb::NmrOneD 151825 Specdb::NmrOneD 151826 Specdb::NmrOneD 151827 Specdb::NmrOneD 151828 Specdb::NmrOneD 151829 HMDB12780 Glutathione S-transferase theta-2 P0CG29 GSTT2