1.0 2011-09-21 01:52:57 UTC 2015-07-21 06:59:40 UTC FDB029272 S-(9-Deoxy-delta12-PGD2)-glutathione S-(9-hydroxy-PGA1)-glutathione is the glutathione conjugate of S-(9-deoxy-delta12-PGD2) [HMDB] C30H49N3O10S 643.789 643.313865493 (5Z)-7-[(1R,2R)-2-[(3S)-1-{[(2S)-2-[(4R)-4-amino-4-carboxybutanamido]-2-[(carboxymethyl)carbamoyl]ethyl]sulfanyl}-3-hydroxyoctyl]-3-oxocyclopentyl]hept-5-enoic acid (5Z)-7-[(1R,2R)-2-[(3S)-1-{[(2S)-2-[(4R)-4-amino-4-carboxybutanamido]-2-(carboxymethylcarbamoyl)ethyl]sulfanyl}-3-hydroxyoctyl]-3-oxocyclopentyl]hept-5-enoic acid CCCCC[C@H](O)CC(SC[C@@H](NC(=O)CC[C@@H](N)C(O)=O)C(=O)NCC(O)=O)[C@@H]1[C@@H](C\C=C/CCCC(O)=O)CCC1=O InChI=1S/C30H49N3O10S/c1-2-3-6-10-20(34)16-24(28-19(12-14-23(28)35)9-7-4-5-8-11-26(37)38)44-18-22(29(41)32-17-27(39)40)33-25(36)15-13-21(31)30(42)43/h4,7,19-22,24,28,34H,2-3,5-6,8-18,31H2,1H3,(H,32,41)(H,33,36)(H,37,38)(H,39,40)(H,42,43)/b7-4-/t19-,20-,21+,22+,24?,28+/m0/s1 FRARAXHWXSZZOK-JXVDKITNSA-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 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 Solid logp -1.20 ALOGPS logs -4.65 ALOGPS solubility 1.44e-02 g/l ALOGPS logp -0.92 ChemAxon pka_strongest_acidic 1.81 ChemAxon pka_strongest_basic 9.31 ChemAxon iupac (5Z)-7-[(1R,2R)-2-[(3S)-1-{[(2S)-2-[(4R)-4-amino-4-carboxybutanamido]-2-[(carboxymethyl)carbamoyl]ethyl]sulfanyl}-3-hydroxyoctyl]-3-oxocyclopentyl]hept-5-enoic acid ChemAxon average_mass 643.789 ChemAxon mono_mass 643.313865493 ChemAxon smiles CCCCC[C@H](O)CC(SC[C@@H](NC(=O)CC[C@@H](N)C(O)=O)C(=O)NCC(O)=O)[C@@H]1[C@@H](C\C=C/CCCC(O)=O)CCC1=O ChemAxon formula C30H49N3O10S ChemAxon inchi InChI=1S/C30H49N3O10S/c1-2-3-6-10-20(34)16-24(28-19(12-14-23(28)35)9-7-4-5-8-11-26(37)38)44-18-22(29(41)32-17-27(39)40)33-25(36)15-13-21(31)30(42)43/h4,7,19-22,24,28,34H,2-3,5-6,8-18,31H2,1H3,(H,32,41)(H,33,36)(H,37,38)(H,39,40)(H,42,43)/b7-4-/t19-,20-,21+,22+,24?,28+/m0/s1 ChemAxon inchikey FRARAXHWXSZZOK-JXVDKITNSA-N ChemAxon polar_surface_area 233.42 ChemAxon refractivity 164.11 ChemAxon polarizability 68.53 ChemAxon rotatable_bond_count 24 ChemAxon acceptor_count 11 ChemAxon donor_count 7 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 24955 Specdb::CMs 625303 Specdb::CMs 625304 Specdb::CMs 625305 Specdb::CMs 625306 Specdb::CMs 625307 Specdb::CMs 625308 Specdb::CMs 625309 Specdb::CMs 625310 Specdb::CMs 625311 Specdb::CMs 625312 Specdb::CMs 625313 Specdb::CMs 625314 Specdb::CMs 625315 Specdb::CMs 625316 Specdb::CMs 625317 Specdb::CMs 625318 Specdb::CMs 625319 Specdb::CMs 625320 Specdb::CMs 625321 Specdb::CMs 625322 Specdb::CMs 625323 Specdb::CMs 625324 Specdb::CMs 625325 Specdb::CMs 625326 Specdb::MsMs 321298 Specdb::MsMs 321299 Specdb::MsMs 321300 Specdb::MsMs 368887 Specdb::MsMs 368888 Specdb::MsMs 368889 Specdb::MsMs 3060559 Specdb::MsMs 3060560 Specdb::MsMs 3060561 Specdb::MsMs 3110067 Specdb::MsMs 3110068 Specdb::MsMs 3110069 Specdb::NmrOneD 98758 Specdb::NmrOneD 98759 Specdb::NmrOneD 98760 Specdb::NmrOneD 98761 Specdb::NmrOneD 98762 Specdb::NmrOneD 98763 Specdb::NmrOneD 98764 Specdb::NmrOneD 98765 Specdb::NmrOneD 98766 Specdb::NmrOneD 98767 Specdb::NmrOneD 98768 Specdb::NmrOneD 98769 Specdb::NmrOneD 98770 Specdb::NmrOneD 98771 Specdb::NmrOneD 98772 Specdb::NmrOneD 98773 Specdb::NmrOneD 98774 Specdb::NmrOneD 98775 Specdb::NmrOneD 98776 Specdb::NmrOneD 98777 HMDB13057