1.0 2020-03-10 16:58:40 UTC 2020-04-22 18:55:06 UTC BMDB0095947 BMDB95947 2-Hydroxyestrone-1-S-glutathione 2,3-Dihydroxy-1,3,5[10]-estratriene-17-one-1-S-glutathione (2R)-2-Amino-4-{[(1S)-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[(15S)-4,5-dihydroxy-15-methyl-14-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-3-yl]sulfanyl}ethyl]-C-hydroxycarbonimidoyl}butanoate (2R)-2-Amino-4-{[(1S)-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[(15S)-4,5-dihydroxy-15-methyl-14-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-3-yl]sulphanyl}ethyl]-C-hydroxycarbonimidoyl}butanoate (2R)-2-Amino-4-{[(1S)-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[(15S)-4,5-dihydroxy-15-methyl-14-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-3-yl]sulphanyl}ethyl]-C-hydroxycarbonimidoyl}butanoic acid 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-3-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-3-yl]sulfanyl}ethyl]carbamoyl}butanoic acid C[C@]12CCC3C(CCC4=C3C(SC[C@@H](NC(=O)CC[C@@H](N)C(O)=O)C(=O)NCC(O)=O)=C(O)C(O)=C4)C1CCC2=O InChI=1S/C28H37N3O9S/c1-28-9-8-15-14(16(28)4-6-20(28)33)3-2-13-10-19(32)24(37)25(23(13)15)41-12-18(26(38)30-11-22(35)36)31-21(34)7-5-17(29)27(39)40/h10,14-18,32,37H,2-9,11-12,29H2,1H3,(H,30,38)(H,31,34)(H,35,36)(H,39,40)/t14?,15?,16?,17-,18-,28+/m1/s1 DGWRLJJHHOOYBF-DVFAMAHMSA-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. Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Oligopeptides 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 Aromatic homopolycyclic compounds logp -0.94 ALOGPS logs -4.05 ALOGPS logp -1.2 ChemAxon pka_strongest_acidic 1.72 ChemAxon pka_strongest_basic 9.13 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-3-yl]sulfanyl}ethyl]carbamoyl}butanoic acid ChemAxon average_mass 591.673 ChemAxon mono_mass 591.225050487 ChemAxon smiles C[C@]12CCC3C(CCC4=C3C(SC[C@@H](NC(=O)CC[C@@H](N)C(O)=O)C(=O)NCC(O)=O)=C(O)C(O)=C4)C1CCC2=O ChemAxon formula C28H37N3O9S ChemAxon inchi InChI=1S/C28H37N3O9S/c1-28-9-8-15-14(16(28)4-6-20(28)33)3-2-13-10-19(32)24(37)25(23(13)15)41-12-18(26(38)30-11-22(35)36)31-21(34)7-5-17(29)27(39)40/h10,14-18,32,37H,2-9,11-12,29H2,1H3,(H,30,38)(H,31,34)(H,35,36)(H,39,40)/t14?,15?,16?,17-,18-,28+/m1/s1 ChemAxon inchikey DGWRLJJHHOOYBF-DVFAMAHMSA-N ChemAxon polar_surface_area 216.35 ChemAxon refractivity 148.7 ChemAxon polarizability 60.72 ChemAxon rotatable_bond_count 11 ChemAxon acceptor_count 10 ChemAxon donor_count 7 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon number_of_rings 4 ChemAxon bioavailability 0 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsMs 313258 Specdb::MsMs 313259 Specdb::MsMs 313260 Specdb::MsMs 358708 Specdb::MsMs 358709 Specdb::MsMs 358710 Specdb::MsMs 2380056 Specdb::MsMs 2380057 Specdb::MsMs 2380058 Specdb::MsMs 2558979 Specdb::MsMs 2558980 Specdb::MsMs 2558981 Specdb::NmrOneD 151750 Specdb::NmrOneD 151751 Specdb::NmrOneD 151752 Specdb::NmrOneD 151753 Specdb::NmrOneD 151754 Specdb::NmrOneD 151755 Specdb::NmrOneD 151756 Specdb::NmrOneD 151757 Specdb::NmrOneD 151758 Specdb::NmrOneD 151759 Specdb::NmrOneD 151760 Specdb::NmrOneD 151761 Specdb::NmrOneD 151762 Specdb::NmrOneD 151763 Specdb::NmrOneD 151764 Specdb::NmrOneD 151765 Specdb::NmrOneD 151766 Specdb::NmrOneD 151767 Specdb::NmrOneD 151768 Specdb::NmrOneD 151769 Specdb::CMs 21237 Specdb::CMs 39977 Specdb::CMs 282887 Specdb::CMs 419204 Specdb::CMs 419205 Specdb::CMs 419206 Specdb::CMs 419207 Specdb::CMs 419208 Specdb::CMs 419209 Specdb::CMs 419210 Specdb::CMs 419211 Specdb::CMs 419212 Specdb::CMs 419213 Specdb::CMs 419214 Specdb::CMs 419215 Specdb::CMs 419216 Specdb::CMs 419217 Specdb::CMs 419218 Specdb::CMs 419219 Specdb::CMs 419220 Specdb::CMs 419221 Specdb::CMs 419222 Specdb::CMs 419223 Specdb::CMs 419224 Specdb::CMs 419225 FDB029154 53481501