1.0 2016-09-30 23:00:30 UTC 2020-04-22 15:11:04 UTC BMDB0002496 BMDB02496 N-[(3a,5b,7a)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine N-(3alpha-Hydroxy-7alpha-sulfooxy-5beta-cholan-24-oyl)glycine N-(3a-Hydroxy-7a-sulfooxy-5b-cholan-24-oyl)glycine N-(3a-Hydroxy-7a-sulphooxy-5b-cholan-24-oyl)glycine N-(3alpha-Hydroxy-7alpha-sulphooxy-5beta-cholan-24-oyl)glycine N-(3Α-hydroxy-7α-sulfooxy-5β-cholan-24-oyl)glycine N-(3Α-hydroxy-7α-sulphooxy-5β-cholan-24-oyl)glycine N-[(3a,5b,7a)-3-Hydroxy-24-oxo-7-(sulphooxy)cholan-24-yl]-glycine Glycochenodeoxycholate 7-sulfate Glycochenodeoxycholate 7-sulphate Glycochenodeoxycholic acid 7-sulfate Glycochenodeoxycholic acid 7-sulphate Glycochenodeoxycholyl 7-sulfate Glycochenodeoxycholyl 7-sulphate Glycochenodeoxycholic acid 7-sulfuric acid Glycochenodeoxycholic acid 7-sulphuric acid C26H43NO8S 529.687 529.270938047 2-[(4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R)-5-hydroxy-2,15-dimethyl-9-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanamido]acetic acid [(4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R)-5-hydroxy-2,15-dimethyl-9-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanamido]acetic acid 67030-55-1 [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](C[C@]4([H])C[C@H](O)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(28)12-16(25)13-21(24)35-36(32,33)34/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 GLYPHOJMMLQNJQ-GYPHWSFCSA-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 3-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 3-alpha-hydroxysteroid 3-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 sulfooxy steroid Solid logp 0.01 ALOGPS logs -4.63 ALOGPS logp 1.44 ChemAxon pka_strongest_acidic -1.1 ChemAxon pka_strongest_basic -0.47 ChemAxon iupac 2-[(4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R)-5-hydroxy-2,15-dimethyl-9-(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](C[C@]4([H])C[C@H](O)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(28)12-16(25)13-21(24)35-36(32,33)34/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 GLYPHOJMMLQNJQ-GYPHWSFCSA-N ChemAxon polar_surface_area 150.23 ChemAxon refractivity 132.07 ChemAxon polarizability 57.21 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 294475 Specdb::MsMs 294476 Specdb::MsMs 294477 Specdb::MsMs 335206 Specdb::MsMs 335207 Specdb::MsMs 335208 Specdb::MsMs 2364460 Specdb::MsMs 2364461 Specdb::MsMs 2364462 Specdb::MsMs 2597305 Specdb::MsMs 2597306 Specdb::MsMs 2597307 Specdb::CMs 12960 Specdb::CMs 38430 Specdb::CMs 193381 Specdb::CMs 193383 Specdb::CMs 193385 Specdb::CMs 193388 Specdb::CMs 193390 Specdb::CMs 193392 Specdb::CMs 193394 Specdb::CMs 193396 Specdb::CMs 193398 Specdb::CMs 193400 Specdb::CMs 193402 Specdb::CMs 193404 Specdb::CMs 193407 Specdb::CMs 193409 Specdb::CMs 193410 Specdb::CMs 193412 Specdb::CMs 193415 Specdb::CMs 193417 Specdb::CMs 193419 Specdb::CMs 281018 C01324 254 259 FDB023014 Bromide 15858