1.0 2011-09-21 01:52:56 UTC 2015-07-21 06:59:40 UTC FDB029271 S-(11-Hydroxy-9-deoxy-delta9,12-PGD2)-glutathione S-(11-OH-9-deoxy-delta9,12-PGD2)-glutathione is the glutathione conjugate of S-(11-OH-9-deoxy-delta9,12-PGD2) [HMDB] S-(11-OH-9-deoxy-delta9,12-PGD2)-glutathione C30H49N3O10S 643.789 643.313865493 (5Z)-7-[(1S,2E)-5-{[(2R)-2-[(4R)-4-amino-4-carboxybutanamido]-2-[(carboxymethyl)carbamoyl]ethyl]sulfanyl}-3-hydroxy-2-[(3S)-3-hydroxyoctylidene]cyclopentyl]hept-5-enoic acid (5Z)-7-[(1S,2E)-5-{[(2R)-2-[(4R)-4-amino-4-carboxybutanamido]-2-(carboxymethylcarbamoyl)ethyl]sulfanyl}-3-hydroxy-2-[(3S)-3-hydroxyoctylidene]cyclopentyl]hept-5-enoic acid CCCCC[C@H](O)C\C=C1\C(O)CC(SC[C@H](NC(=O)CC[C@@H](N)C(O)=O)C(=O)NCC(O)=O)[C@H]1C\C=C/CCCC(O)=O InChI=1S/C30H49N3O10S/c1-2-3-6-9-19(34)12-13-20-21(10-7-4-5-8-11-27(37)38)25(16-24(20)35)44-18-23(29(41)32-17-28(39)40)33-26(36)15-14-22(31)30(42)43/h4,7,13,19,21-25,34-35H,2-3,5-6,8-12,14-18,31H2,1H3,(H,32,41)(H,33,36)(H,37,38)(H,39,40)(H,42,43)/b7-4-,20-13+/t19-,21-,22+,23-,24?,25?/m0/s1 QZWLKAYYUQXKSI-KBQILROESA-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 Aliphatic homomonocyclic compounds 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 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 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 Secondary alcohol Secondary carboxylic acid amide Sulfenyl compound Thioether Tricarboxylic acid or derivatives Solid logp -1.46 ALOGPS logs -4.57 ALOGPS solubility 1.73e-02 g/l ALOGPS logp -1.7 ChemAxon pka_strongest_acidic 1.81 ChemAxon pka_strongest_basic 9.31 ChemAxon iupac (5Z)-7-[(1S,2E)-5-{[(2R)-2-[(4R)-4-amino-4-carboxybutanamido]-2-[(carboxymethyl)carbamoyl]ethyl]sulfanyl}-3-hydroxy-2-[(3S)-3-hydroxyoctylidene]cyclopentyl]hept-5-enoic acid ChemAxon average_mass 643.789 ChemAxon mono_mass 643.313865493 ChemAxon smiles CCCCC[C@H](O)C\C=C1\C(O)CC(SC[C@H](NC(=O)CC[C@@H](N)C(O)=O)C(=O)NCC(O)=O)[C@H]1C\C=C/CCCC(O)=O ChemAxon formula C30H49N3O10S ChemAxon inchi InChI=1S/C30H49N3O10S/c1-2-3-6-9-19(34)12-13-20-21(10-7-4-5-8-11-27(37)38)25(16-24(20)35)44-18-23(29(41)32-17-28(39)40)33-26(36)15-14-22(31)30(42)43/h4,7,13,19,21-25,34-35H,2-3,5-6,8-12,14-18,31H2,1H3,(H,32,41)(H,33,36)(H,37,38)(H,39,40)(H,42,43)/b7-4-,20-13+/t19-,21-,22+,23-,24?,25?/m0/s1 ChemAxon inchikey QZWLKAYYUQXKSI-KBQILROESA-N ChemAxon polar_surface_area 236.58 ChemAxon refractivity 165.88 ChemAxon polarizability 69.1 ChemAxon rotatable_bond_count 23 ChemAxon acceptor_count 11 ChemAxon donor_count 8 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::NmrOneD 98738 Specdb::NmrOneD 98739 Specdb::NmrOneD 98740 Specdb::NmrOneD 98741 Specdb::NmrOneD 98742 Specdb::NmrOneD 98743 Specdb::NmrOneD 98744 Specdb::NmrOneD 98745 Specdb::NmrOneD 98746 Specdb::NmrOneD 98747 Specdb::NmrOneD 98748 Specdb::NmrOneD 98749 Specdb::NmrOneD 98750 Specdb::NmrOneD 98751 Specdb::NmrOneD 98752 Specdb::NmrOneD 98753 Specdb::NmrOneD 98754 Specdb::NmrOneD 98755 Specdb::NmrOneD 98756 Specdb::NmrOneD 98757 Specdb::MsMs 315721 Specdb::MsMs 315722 Specdb::MsMs 315723 Specdb::MsMs 361798 Specdb::MsMs 361799 Specdb::MsMs 361800 Specdb::MsMs 2369532 Specdb::MsMs 2369533 Specdb::MsMs 2369534 Specdb::MsMs 2569124 Specdb::MsMs 2569125 Specdb::MsMs 2569126 Specdb::CMs 22386 Specdb::CMs 625166 Specdb::CMs 625167 Specdb::CMs 625168 Specdb::CMs 625169 Specdb::CMs 625170 Specdb::CMs 625171 Specdb::CMs 625172 Specdb::CMs 625173 Specdb::CMs 625174 Specdb::CMs 625175 Specdb::CMs 625176 Specdb::CMs 625177 Specdb::CMs 625178 Specdb::CMs 625179 Specdb::CMs 625180 Specdb::CMs 625181 Specdb::CMs 625182 Specdb::CMs 625183 Specdb::CMs 625184 Specdb::CMs 625185 Specdb::CMs 625186 Specdb::CMs 625187 Specdb::CMs 625188 Specdb::CMs 625189 HMDB13056