1.0 2011-09-21 01:53:00 UTC 2015-07-21 06:59:40 UTC FDB029276 S-(PGA1)-glutathione S-(PGA1)-glutathione is the gluthathione conjugate of prostaglanding A1. This conjugate is a substrate for MRP2 (31). PGA1 was observed to be able to inhibit MRP2-mediated transport of DNP-SG quite well. [HMDB] S-(Prostaglanding A1)-glutathione C30H49N3O10S 643.789 643.313865493 7-[(2R)-3-{[(2R)-2-[(4S)-4-amino-4-carboxybutanamido]-2-[(carboxymethyl)carbamoyl]ethyl]sulfanyl}-2-[(1E)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]heptanoic acid 7-[(2R)-3-{[(2R)-2-[(4S)-4-amino-4-carboxybutanamido]-2-(carboxymethylcarbamoyl)ethyl]sulfanyl}-2-[(1E)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]heptanoic acid CCCCCC(O)\C=C\[C@H]1C(CC(=O)C1CCCCCCC(O)=O)SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O InChI=1S/C30H49N3O10S/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/h12-13,19-23,25,34H,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+,25?/m1/s1 HXBAELAEMDXAJM-NFDDWZFFSA-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 Carboxylic acids Cyclic ketones Cysteine and derivatives Dialkylthioethers Gamma-glutamyl peptides Glutamine and derivatives Hydrocarbon derivatives L-alpha-amino acids Monoalkylamines N-acyl amines N-acyl-alpha amino acids Organic oxides Organopnictogen compounds Prostaglandins and related compounds Secondary alcohols 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 ketone Cysteine or derivatives Dialkylthioether Eicosanoid Fatty acyl Fatty amide Gamma-glutamyl alpha peptide Glutamine or derivatives Hydrocarbon derivative Ketone L-alpha-amino acid 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 Solid logp -0.94 ALOGPS logs -4.71 ALOGPS solubility 1.25e-02 g/l ALOGPS logp -0.62 ChemAxon pka_strongest_acidic 1.81 ChemAxon pka_strongest_basic 9.31 ChemAxon iupac 7-[(2R)-3-{[(2R)-2-[(4S)-4-amino-4-carboxybutanamido]-2-[(carboxymethyl)carbamoyl]ethyl]sulfanyl}-2-[(1E)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]heptanoic acid ChemAxon average_mass 643.789 ChemAxon mono_mass 643.313865493 ChemAxon smiles CCCCCC(O)\C=C\[C@H]1C(CC(=O)C1CCCCCCC(O)=O)SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O ChemAxon formula C30H49N3O10S ChemAxon inchi InChI=1S/C30H49N3O10S/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/h12-13,19-23,25,34H,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+,25?/m1/s1 ChemAxon inchikey HXBAELAEMDXAJM-NFDDWZFFSA-N ChemAxon polar_surface_area 233.42 ChemAxon refractivity 163.92 ChemAxon polarizability 70.76 ChemAxon rotatable_bond_count 24 ChemAxon acceptor_count 11 ChemAxon donor_count 7 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 313975 Specdb::MsMs 313976 Specdb::MsMs 313977 Specdb::MsMs 359602 Specdb::MsMs 359603 Specdb::MsMs 359604 Specdb::MsMs 2369079 Specdb::MsMs 2369080 Specdb::MsMs 2369081 Specdb::MsMs 2567003 Specdb::MsMs 2567004 Specdb::MsMs 2567005 Specdb::CMs 21576 Specdb::CMs 625615 Specdb::CMs 625616 Specdb::CMs 625617 Specdb::CMs 625618 Specdb::CMs 625619 Specdb::CMs 625620 Specdb::CMs 625621 Specdb::CMs 625622 Specdb::CMs 625623 Specdb::CMs 625624 Specdb::CMs 625625 Specdb::CMs 625626 Specdb::CMs 625627 Specdb::CMs 625628 Specdb::CMs 625629 Specdb::CMs 625630 Specdb::CMs 625631 Specdb::CMs 625632 Specdb::CMs 625633 Specdb::CMs 625634 Specdb::CMs 625635 Specdb::CMs 625636 Specdb::CMs 625637 Specdb::CMs 625638 Specdb::NmrOneD 152030 Specdb::NmrOneD 152031 Specdb::NmrOneD 152032 Specdb::NmrOneD 152033 Specdb::NmrOneD 152034 Specdb::NmrOneD 152035 Specdb::NmrOneD 152036 Specdb::NmrOneD 152037 Specdb::NmrOneD 152038 Specdb::NmrOneD 152039 Specdb::NmrOneD 152040 Specdb::NmrOneD 152041 Specdb::NmrOneD 152042 Specdb::NmrOneD 152043 Specdb::NmrOneD 152044 Specdb::NmrOneD 152045 Specdb::NmrOneD 152046 Specdb::NmrOneD 152047 Specdb::NmrOneD 152048 Specdb::NmrOneD 152049 HMDB13061