1.0 2020-03-10 16:59:40 UTC 2020-04-22 18:55:28 UTC BMDB0096006 BMDB96006 S-(11-hydroxy-9-deoxy-delta12-PGD2)-glutathione S-(11-Hydroxy-9-deoxy-δ12-PGD2)-glutathione 9-(S-Glutathionyl)-9-deoxy-delta('12)-prostaglandin D(,2) (5Z)-7-[(1R,2R)-2-[(3S)-1-{[(2S)-2-{[(4R)-4-amino-4-carboxy-1-hydroxybutylidene]amino}-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl]sulfanyl}-3-hydroxyoctyl]-3-hydroxycyclopentyl]hept-5-enoate (5Z)-7-[(1R,2R)-2-[(3S)-1-{[(2S)-2-{[(4R)-4-amino-4-carboxy-1-hydroxybutylidene]amino}-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl]sulphanyl}-3-hydroxyoctyl]-3-hydroxycyclopentyl]hept-5-enoate (5Z)-7-[(1R,2R)-2-[(3S)-1-{[(2S)-2-{[(4R)-4-amino-4-carboxy-1-hydroxybutylidene]amino}-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl]sulphanyl}-3-hydroxyoctyl]-3-hydroxycyclopentyl]hept-5-enoic acid C30H51N3O10S 645.805 645.329515557 (5Z)-7-[(1R,2R)-2-[(3S)-1-{[(2S)-2-[(4R)-4-amino-4-carboxybutanamido]-2-[(carboxymethyl)carbamoyl]ethyl]sulfanyl}-3-hydroxyoctyl]-3-hydroxycyclopentyl]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-hydroxycyclopentyl]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]1C(O)CC[C@@H]1C\C=C/CCCC(O)=O InChI=1S/C30H51N3O10S/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/h4,7,19-24,28,34-35H,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+,23?,24?,28+/m0/s1 BVYNXGKKWADCHD-RXULBTIMSA-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 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 Aliphatic homomonocyclic compounds logp -1.56 ALOGPS logs -4.56 ALOGPS logp -1.4 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-hydroxycyclopentyl]hept-5-enoic acid ChemAxon average_mass 645.805 ChemAxon mono_mass 645.329515557 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]1C(O)CC[C@@H]1C\C=C/CCCC(O)=O ChemAxon formula C30H51N3O10S ChemAxon inchi InChI=1S/C30H51N3O10S/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/h4,7,19-24,28,34-35H,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+,23?,24?,28+/m0/s1 ChemAxon inchikey BVYNXGKKWADCHD-RXULBTIMSA-N ChemAxon polar_surface_area 236.58 ChemAxon refractivity 165.09 ChemAxon polarizability 69.2 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::CMs 17079 Specdb::CMs 635499 Specdb::CMs 635500 Specdb::CMs 635501 Specdb::CMs 635502 Specdb::CMs 635503 Specdb::CMs 635504 Specdb::CMs 635505 Specdb::CMs 635506 Specdb::CMs 635507 Specdb::CMs 635508 Specdb::CMs 635509 Specdb::CMs 635510 Specdb::CMs 635511 Specdb::CMs 635512 Specdb::CMs 635513 Specdb::CMs 635514 Specdb::CMs 635515 Specdb::CMs 635516 Specdb::CMs 635517 Specdb::CMs 635518 Specdb::CMs 635519 Specdb::CMs 635520 Specdb::CMs 635521 Specdb::CMs 635522 Specdb::MsMs 303796 Specdb::MsMs 303797 Specdb::MsMs 303798 Specdb::MsMs 346819 Specdb::MsMs 346820 Specdb::MsMs 346821 Specdb::MsMs 2817615 Specdb::MsMs 2817616 Specdb::MsMs 2817617 Specdb::MsMs 2887391 Specdb::MsMs 2887392 Specdb::MsMs 2887393 Specdb::NmrOneD 98718 Specdb::NmrOneD 98719 Specdb::NmrOneD 98720 Specdb::NmrOneD 98721 Specdb::NmrOneD 98722 Specdb::NmrOneD 98723 Specdb::NmrOneD 98724 Specdb::NmrOneD 98725 Specdb::NmrOneD 98726 Specdb::NmrOneD 98727 Specdb::NmrOneD 98728 Specdb::NmrOneD 98729 Specdb::NmrOneD 98730 Specdb::NmrOneD 98731 Specdb::NmrOneD 98732 Specdb::NmrOneD 98733 Specdb::NmrOneD 98734 Specdb::NmrOneD 98735 Specdb::NmrOneD 98736 Specdb::NmrOneD 98737 FDB029270 35032565 53481595