1.0 2016-09-30 23:01:06 UTC 2020-05-11 20:10:19 UTC BMDB0002644 BMDB02644 N-[(3a,5b,7a,12a)-3,7-dihydroxy-24-oxo-12-(sulfooxy)cholan-24-yl]-Glycine N-[(3a,5b,7a,12a)-3,7-Dihydroxy-24-oxo-12-(sulphooxy)cholan-24-yl]-glycine Cholane glycine derivative 2-{[(4R)-4-[(2S,5R,7S,9R,14R,15R,16S)-5,9-dihydroxy-2,15-dimethyl-16-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-1-hydroxypentylidene]amino}acetate 2-{[(4R)-4-[(2S,5R,7S,9R,14R,15R,16S)-5,9-dihydroxy-2,15-dimethyl-16-(sulphooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-1-hydroxypentylidene]amino}acetate 2-{[(4R)-4-[(2S,5R,7S,9R,14R,15R,16S)-5,9-dihydroxy-2,15-dimethyl-16-(sulphooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-1-hydroxypentylidene]amino}acetic acid C26H43NO9S 545.686 545.265852669 2-[(4R)-4-[(2S,5R,7S,9R,14R,15R,16S)-5,9-dihydroxy-2,15-dimethyl-16-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanamido]acetic acid [(4R)-4-[(2S,5R,7S,9R,14R,15R,16S)-5,9-dihydroxy-2,15-dimethyl-16-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanamido]acetic acid 74723-17-4 [H][C@@]12C[C@H](O)CC[C@]1(C)C1C[C@H](OS(O)(=O)=O)[C@]3(C)[C@H](CCC3C1[C@H](O)C2)[C@H](C)CCC(=O)NCC(O)=O InChI=1S/C26H43NO9S/c1-14(4-7-22(30)27-13-23(31)32)17-5-6-18-24-19(12-21(26(17,18)3)36-37(33,34)35)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-29H,4-13H2,1-3H3,(H,27,30)(H,31,32)(H,33,34,35)/t14-,15+,16-,17-,18?,19?,20-,21+,24?,25+,26-/m1/s1 JZLKXIMBAHDSBJ-NLKBZSSJSA-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 7-hydroxysteroids Alkyl sulfates Carbonyl compounds Carboxylic acids Cyclic alcohols and derivatives Dihydroxy bile acids, alcohols and derivatives Hydrocarbon derivatives Monocarboxylic acids 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 7-hydroxysteroid Alcohol Aliphatic homopolycyclic compound Alkyl sulfate Alpha-amino acid or derivatives Carbonyl group Carboxamide group Carboxylic acid Carboxylic acid derivative Cyclic alcohol Dihydroxy bile acid, alcohol, or derivatives Fatty acyl Fatty amide Glycinated bile acid Hydrocarbon derivative Hydroxy bile acid, alcohol, or derivatives Hydroxysteroid Monocarboxylic acid 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 Solid logp -0.22 ALOGPS logs -3.47 ALOGPS logp 0.031 ChemAxon pka_strongest_acidic -1.2 ChemAxon pka_strongest_basic -0.24 ChemAxon iupac 2-[(4R)-4-[(2S,5R,7S,9R,14R,15R,16S)-5,9-dihydroxy-2,15-dimethyl-16-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanamido]acetic acid ChemAxon average_mass 545.686 ChemAxon mono_mass 545.265852669 ChemAxon smiles [H][C@@]12C[C@H](O)CC[C@]1(C)C1C[C@H](OS(O)(=O)=O)[C@]3(C)[C@H](CCC3C1[C@H](O)C2)[C@H](C)CCC(=O)NCC(O)=O ChemAxon formula C26H43NO9S ChemAxon inchi InChI=1S/C26H43NO9S/c1-14(4-7-22(30)27-13-23(31)32)17-5-6-18-24-19(12-21(26(17,18)3)36-37(33,34)35)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-29H,4-13H2,1-3H3,(H,27,30)(H,31,32)(H,33,34,35)/t14-,15+,16-,17-,18?,19?,20-,21+,24?,25+,26-/m1/s1 ChemAxon inchikey JZLKXIMBAHDSBJ-NLKBZSSJSA-N ChemAxon polar_surface_area 170.46 ChemAxon refractivity 133.58 ChemAxon polarizability 57.21 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 8 ChemAxon donor_count 5 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 301756 Specdb::MsMs 301757 Specdb::MsMs 301758 Specdb::MsMs 344311 Specdb::MsMs 344312 Specdb::MsMs 344313 Specdb::MsMs 2421099 Specdb::MsMs 2421100 Specdb::MsMs 2421101 Specdb::MsMs 2544580 Specdb::MsMs 2544581 Specdb::MsMs 2544582 Specdb::CMs 16118 Specdb::CMs 38452 Specdb::CMs 281589 Specdb::CMs 294503 Specdb::CMs 294504 Specdb::CMs 294505 Specdb::CMs 294506 Specdb::CMs 294507 Specdb::CMs 294508 Specdb::CMs 294509 Specdb::CMs 294510 Specdb::CMs 294511 Specdb::CMs 294512 Specdb::CMs 294513 Specdb::CMs 294514 Specdb::CMs 294515 Specdb::CMs 294516 Specdb::CMs 294517 Specdb::CMs 294518 Specdb::CMs 294519 Specdb::CMs 294520 Specdb::CMs 294521 Specdb::CMs 294522 Specdb::CMs 294523 Specdb::CMs 294524 Specdb::NmrOneD 122738 Specdb::NmrOneD 122739 Specdb::NmrOneD 122740 Specdb::NmrOneD 122741 Specdb::NmrOneD 122742 Specdb::NmrOneD 122743 Specdb::NmrOneD 122744 Specdb::NmrOneD 122745 Specdb::NmrOneD 122746 Specdb::NmrOneD 122747 Specdb::NmrOneD 122748 Specdb::NmrOneD 122749 Specdb::NmrOneD 122750 Specdb::NmrOneD 122751 Specdb::NmrOneD 122752 Specdb::NmrOneD 122753 Specdb::NmrOneD 122754 Specdb::NmrOneD 122755 Specdb::NmrOneD 122756 Specdb::NmrOneD 122757 Gallbladder Wishart DS, Feunang YD, Marcu A, Guo AC, Liang K, Vazquez-Fresno R, Sajed T, Johnson D, Li C, Karu N, Sayeeda Z, Lo E, Assempour N, Berjanskii M, Singhal S, Arndt D, Liang Y, Badran H, Grant J, Serra-Cayuela A, Liu Y, Mandal R, Neveu V, Pon A, Knox C, Wilson M, Manach C, Scalbert A: HMDB 4.0: the human metabolome database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D608-D617. doi: 10.1093/nar/gkx1089. 29140435 Intestine Wishart DS, Feunang YD, Marcu A, Guo AC, Liang K, Vazquez-Fresno R, Sajed T, Johnson D, Li C, Karu N, Sayeeda Z, Lo E, Assempour N, Berjanskii M, Singhal S, Arndt D, Liang Y, Badran H, Grant J, Serra-Cayuela A, Liu Y, Mandal R, Neveu V, Pon A, Knox C, Wilson M, Manach C, Scalbert A: HMDB 4.0: the human metabolome database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D608-D617. doi: 10.1093/nar/gkx1089. 29140435 13628380 21252319 FDB023038 6730