1.0 2016-09-30 22:55:12 UTC 2020-04-22 15:10:58 UTC BMDB0002409 BMDB02409 N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine N-[(3a,5b,7b)-7-Hydroxy-24-oxo-3-(sulphooxy)cholan-24-yl]-glycine Glycoursodeoxycholic acid 3-sulfate Glycoursodeoxycholic acid 3-sulphate 2-{[(4R)-1-hydroxy-4-[(1S,2S,5R,7R,9S,10R,11S,14R,15R)-9-hydroxy-2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentylidene]amino}acetate 2-{[(4R)-1-hydroxy-4-[(1S,2S,5R,7R,9S,10R,11S,14R,15R)-9-hydroxy-2,15-dimethyl-5-(sulphooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentylidene]amino}acetate 2-{[(4R)-1-hydroxy-4-[(1S,2S,5R,7R,9S,10R,11S,14R,15R)-9-hydroxy-2,15-dimethyl-5-(sulphooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentylidene]amino}acetic acid C26H43NO8S 529.687 529.270938047 2-[(4R)-4-[(1S,2S,5R,7R,9S,10R,11S,14R,15R)-9-hydroxy-2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanamido]acetic acid [(4R)-4-[(1S,2S,5R,7R,9S,10R,11S,14R,15R)-9-hydroxy-2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanamido]acetic acid 133429-88-6 [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OS(O)(=O)=O)[C@H](C)CCC(=O)NCC(O)=O InChI=1S/C26H43NO8S/c1-15(4-7-22(29)27-14-23(30)31)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(35-36(32,33)34)12-16(25)13-21(24)28/h15-21,24,28H,4-14H2,1-3H3,(H,27,29)(H,30,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21+,24+,25+,26-/m1/s1 DKXXSIJHWWVNMO-XROMFQGDSA-N belongs to the class of organic compounds known as glycinated bile acids and derivatives. Glycinated bile acids and derivatives are compounds with a structure characterized by the presence of a glycine linked to a bile acid skeleton. Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Glycinated bile acids and derivatives 7-alpha-hydroxysteroids Alkyl sulfates Carbonyl compounds Carboxylic acids Cyclic alcohols and derivatives Hydrocarbon derivatives Monocarboxylic acids and derivatives Monohydroxy bile acids, alcohols and derivatives N-acyl amines N-acyl-alpha amino acids Organic oxides Organonitrogen compounds Organopnictogen compounds Secondary alcohols Secondary carboxylic acid amides Sulfated steroids Sulfuric acid monoesters 7-alpha-hydroxysteroid 7-hydroxysteroid Alcohol Aliphatic homopolycyclic compound Alkyl sulfate Alpha-amino acid or derivatives Carbonyl group Carboxamide group Carboxylic acid Carboxylic acid derivative Cyclic alcohol Fatty acyl Fatty amide Glycinated bile acid Hydrocarbon derivative Hydroxy bile acid, alcohol, or derivatives Hydroxysteroid Monocarboxylic acid or derivatives Monohydroxy bile acid, alcohol, or derivatives N-acyl-alpha amino acid or derivatives N-acyl-alpha-amino acid N-acyl-amine Organic nitrogen compound Organic oxide Organic oxygen compound Organic sulfuric acid or derivatives Organonitrogen compound Organooxygen compound Organopnictogen compound Secondary alcohol Secondary carboxylic acid amide Sulfate-ester Sulfated steroid skeleton Sulfuric acid ester Sulfuric acid monoester Aliphatic homopolycyclic compounds Glycine conjugates Solid logp 0.21 ALOGPS logs -4.86 ALOGPS logp 1.13 ChemAxon pka_strongest_acidic -1.5 ChemAxon pka_strongest_basic -0.3 ChemAxon iupac 2-[(4R)-4-[(1S,2S,5R,7R,9S,10R,11S,14R,15R)-9-hydroxy-2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanamido]acetic acid ChemAxon average_mass 529.687 ChemAxon mono_mass 529.270938047 ChemAxon smiles [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OS(O)(=O)=O)[C@H](C)CCC(=O)NCC(O)=O ChemAxon formula C26H43NO8S ChemAxon inchi InChI=1S/C26H43NO8S/c1-15(4-7-22(29)27-14-23(30)31)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(35-36(32,33)34)12-16(25)13-21(24)28/h15-21,24,28H,4-14H2,1-3H3,(H,27,29)(H,30,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21+,24+,25+,26-/m1/s1 ChemAxon inchikey DKXXSIJHWWVNMO-XROMFQGDSA-N ChemAxon polar_surface_area 150.23 ChemAxon refractivity 132.07 ChemAxon polarizability 57.8 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 7 ChemAxon donor_count 4 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon number_of_rings 4 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsMs 91410 Specdb::MsMs 91411 Specdb::MsMs 91412 Specdb::MsMs 154791 Specdb::MsMs 154792 Specdb::MsMs 154793 Specdb::MsMs 2399148 Specdb::MsMs 2399149 Specdb::MsMs 2399150 Specdb::MsMs 2536178 Specdb::MsMs 2536179 Specdb::MsMs 2536180 Specdb::CMs 26322 Specdb::CMs 38414 Specdb::CMs 193341 Specdb::CMs 193343 Specdb::CMs 193345 Specdb::CMs 193348 Specdb::CMs 193350 Specdb::CMs 193352 Specdb::CMs 193354 Specdb::CMs 193356 Specdb::CMs 193358 Specdb::CMs 193360 Specdb::CMs 193362 Specdb::CMs 193365 Specdb::CMs 193367 Specdb::CMs 193369 Specdb::CMs 193371 Specdb::CMs 193373 Specdb::CMs 193375 Specdb::CMs 193377 Specdb::CMs 193379 Specdb::CMs 281017 2299095 3034666 FDB022998 6663 205734