1.0 2020-03-10 16:59:44 UTC 2020-04-22 18:55:30 UTC BMDB0096010 BMDB96010 S-(9-hydroxy-PGA1)-glutathione 11-(S-Glutathionyl)-9-hydroxyprostaglandin a(,1) GSOHPGA1 7-[(1R,2S)-3-{[(2S)-2-{[(4R)-4-amino-4-carboxy-1-hydroxybutylidene]amino}-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl]sulfanyl}-5-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]heptanoate 7-[(1R,2S)-3-{[(2S)-2-{[(4R)-4-amino-4-carboxy-1-hydroxybutylidene]amino}-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl]sulphanyl}-5-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]heptanoate 7-[(1R,2S)-3-{[(2S)-2-{[(4R)-4-amino-4-carboxy-1-hydroxybutylidene]amino}-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl]sulphanyl}-5-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]heptanoic acid C30H51N3O10S 645.805 645.329515557 7-[(1R,2S)-3-{[(2S)-2-[(4R)-4-amino-4-carboxybutanamido]-2-[(carboxymethyl)carbamoyl]ethyl]sulfanyl}-5-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]heptanoic acid 7-[(1R,2S)-3-{[(2S)-2-[(4R)-4-amino-4-carboxybutanamido]-2-(carboxymethylcarbamoyl)ethyl]sulfanyl}-5-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]heptanoic acid CCCCC[C@H](O)\C=C\[C@@H]1C(CC(O)[C@@H]1CCCCCCC(O)=O)SC[C@@H](NC(=O)CC[C@@H](N)C(O)=O)C(=O)NCC(O)=O InChI=1S/C30H51N3O10S/c1-2-3-6-9-19(34)12-13-21-20(10-7-4-5-8-11-27(37)38)24(35)16-25(21)44-18-23(29(41)32-17-28(39)40)33-26(36)15-14-22(31)30(42)43/h12-13,19-25,34-35H,2-11,14-18,31H2,1H3,(H,32,41)(H,33,36)(H,37,38)(H,39,40)(H,42,43)/b13-12+/t19-,20+,21-,22+,23+,24?,25?/m0/s1 NQVXHXBSCJHHMO-LJAYPFBRSA-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 Alpha amino acid amides Amino acids Carbonyl compounds Carboxylic acids Cyclic alcohols and derivatives Cyclopentanols Cysteine and derivatives D-alpha-amino acids Dialkylthioethers Gamma-glutamyl peptides Glutamine and derivatives Hydrocarbon derivatives Monoalkylamines N-acyl amines N-acyl-alpha amino acids Organic oxides Organopnictogen compounds Prostaglandins and related compounds Secondary carboxylic acid amides Sulfenyl compounds Tricarboxylic acids and derivatives Alcohol Aliphatic homomonocyclic compound Alpha-amino acid Alpha-amino acid amide Alpha-amino acid or derivatives Alpha-oligopeptide Amine Amino acid Amino acid or derivatives Carbonyl group Carboxamide group Carboxylic acid Cyclic alcohol Cyclopentanol Cysteine or derivatives D-alpha-amino acid Dialkylthioether Eicosanoid Fatty acyl Fatty amide Gamma-glutamyl alpha peptide Glutamine or derivatives Hydrocarbon derivative 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 Primary aliphatic amine Primary amine Prostaglandin skeleton Secondary alcohol Secondary carboxylic acid amide Sulfenyl compound Thioether Tricarboxylic acid or derivatives Aliphatic homomonocyclic compounds logp -1.26 ALOGPS logs -4.67 ALOGPS logp -1.2 ChemAxon pka_strongest_acidic 1.81 ChemAxon pka_strongest_basic 9.31 ChemAxon iupac 7-[(1R,2S)-3-{[(2S)-2-[(4R)-4-amino-4-carboxybutanamido]-2-[(carboxymethyl)carbamoyl]ethyl]sulfanyl}-5-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]heptanoic acid ChemAxon average_mass 645.805 ChemAxon mono_mass 645.329515557 ChemAxon smiles CCCCC[C@H](O)\C=C\[C@@H]1C(CC(O)[C@@H]1CCCCCCC(O)=O)SC[C@@H](NC(=O)CC[C@@H](N)C(O)=O)C(=O)NCC(O)=O ChemAxon formula C30H51N3O10S ChemAxon inchi InChI=1S/C30H51N3O10S/c1-2-3-6-9-19(34)12-13-21-20(10-7-4-5-8-11-27(37)38)24(35)16-25(21)44-18-23(29(41)32-17-28(39)40)33-26(36)15-14-22(31)30(42)43/h12-13,19-25,34-35H,2-11,14-18,31H2,1H3,(H,32,41)(H,33,36)(H,37,38)(H,39,40)(H,42,43)/b13-12+/t19-,20+,21-,22+,23+,24?,25?/m0/s1 ChemAxon inchikey NQVXHXBSCJHHMO-LJAYPFBRSA-N ChemAxon polar_surface_area 236.58 ChemAxon refractivity 164.96 ChemAxon polarizability 70.84 ChemAxon rotatable_bond_count 24 ChemAxon acceptor_count 11 ChemAxon donor_count 8 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon number_of_rings 1 ChemAxon bioavailability 0 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsMs 294895 Specdb::MsMs 294896 Specdb::MsMs 294897 Specdb::MsMs 335749 Specdb::MsMs 335750 Specdb::MsMs 335751 Specdb::MsMs 2277542 Specdb::MsMs 2277543 Specdb::MsMs 2277544 Specdb::MsMs 3088741 Specdb::MsMs 3088742 Specdb::MsMs 3088743 Specdb::CMs 13152 Specdb::CMs 635636 Specdb::CMs 635637 Specdb::CMs 635638 Specdb::CMs 635639 Specdb::CMs 635640 Specdb::CMs 635641 Specdb::CMs 635642 Specdb::CMs 635643 Specdb::CMs 635644 Specdb::CMs 635645 Specdb::CMs 635646 Specdb::CMs 635647 Specdb::CMs 635648 Specdb::CMs 635649 Specdb::CMs 635650 Specdb::CMs 635651 Specdb::CMs 635652 Specdb::CMs 635653 Specdb::CMs 635654 Specdb::CMs 635655 Specdb::CMs 635656 Specdb::CMs 635657 Specdb::CMs 635658 Specdb::CMs 635659 Specdb::NmrOneD 152010 Specdb::NmrOneD 152011 Specdb::NmrOneD 152012 Specdb::NmrOneD 152013 Specdb::NmrOneD 152014 Specdb::NmrOneD 152015 Specdb::NmrOneD 152016 Specdb::NmrOneD 152017 Specdb::NmrOneD 152018 Specdb::NmrOneD 152019 Specdb::NmrOneD 152020 Specdb::NmrOneD 152021 Specdb::NmrOneD 152022 Specdb::NmrOneD 152023 Specdb::NmrOneD 152024 Specdb::NmrOneD 152025 Specdb::NmrOneD 152026 Specdb::NmrOneD 152027 Specdb::NmrOneD 152028 Specdb::NmrOneD 152029 53481599 35032568 FDB029274