1.0 2016-09-30 22:38:40 UTC 2020-05-11 20:21:50 UTC BMDB0000922 BMDB00922 Taurallocholic acid (2S)-2-Amino-3-(1H-indol-3-yl)propanoic acid (S)-alpha-Amino-1H-indole-3-propanoic acid (S)-alpha-Amino-beta-(3-indolyl)-propionic acid (S)-Tryptophan L-(-)-Tryptophan L-beta-3-Indolylalanine Trp Tryptophan W (2S)-2-Amino-3-(1H-indol-3-yl)propanoate (S)-a-Amino-1H-indole-3-propanoate (S)-a-Amino-1H-indole-3-propanoic acid (S)-alpha-Amino-1H-indole-3-propanoate (S)-Α-amino-1H-indole-3-propanoate (S)-Α-amino-1H-indole-3-propanoic acid (S)-a-Amino-b-(3-indolyl)-propionate (S)-a-Amino-b-(3-indolyl)-propionic acid (S)-alpha-Amino-beta-(3-indolyl)-propionate (S)-Α-amino-β-(3-indolyl)-propionate (S)-Α-amino-β-(3-indolyl)-propionic acid L-b-3-Indolylalanine L-Β-3-indolylalanine (-)-Tryptophan (L)-Tryptophan (S)-1H-Indole-3-alanine (S)-2-Amino-3-(3-indolyl)propionic acid (S)-a-Amino-b-indolepropionate (S)-a-Amino-b-indolepropionic acid (S)-a-Aminoindole-3-propionate (S)-a-Aminoindole-3-propionic acid (S)-alpha-Amino-beta-indolepropionate (S)-alpha-Amino-beta-indolepropionic acid (S)-alpha-Aminoindole-3-propionate (S)-alpha-Aminoindole-3-propionic acid 1-beta-3-Indolylalanine 1beta-3-Indolylalanine 1H-Indole-3-alanine 2-Amino-3-indolylpropanoate 2-Amino-3-indolylpropanoic acid 3-(1H-indol-3-yl)-L-Alanine 3-indol-3-Ylalanine Alpha'-amino-3-indolepropionic acid alpha-Aminoindole-3-propionic acid Ardeytropin H-TRP-OH Indole-3-alanine Kalma L-alpha-Amino-3-indolepropionic acid L-alpha-Aminoindole-3-propionic acid L-Tryptofan L-Tryptophane Lopac-T-0254 Lyphan Optimax Pacitron Sedanoct Triptofano Trofan Tryptacin Tryptan Tryptophane Tryptophanum Ardeydorm L Tryptophan L-Tryptophan-ratiopharm Merck brand OF tryptophan Niddapharm brand OF tryptophan ICN brand OF tryptophan Levotryptophan PMS Tryptophan PMS-Tryptophan Ratiopharm brand OF tryptophan Esparma brand OF tryptophan Ratio-tryptophan L Tryptophan ratiopharm Naturruhe Tryptophan metabolism alterations Ardeypharm brand OF tryptophan Kalma brand OF tryptophan Pharmascience brand OF tryptophan Upsher-smith brand OF tryptophan Ratio tryptophan Taurallocholate C26H45NO7S 515.703 515.291673489 2-[(4R)-4-[(2S,5R,7R,9R,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanamido]ethane-1-sulfonic acid 2-[(4R)-4-[(2S,5R,7R,9R,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanamido]ethanesulfonic acid 73-22-3 [H][C@]12C[C@H](O)CC[C@]1(C)C1C[C@H](O)[C@]3(C)[C@H](CCC3C1[C@H](O)C2)[C@H](C)CCC(=O)NCCS(O)(=O)=O InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16-,17-,18-,19?,20?,21-,22+,24?,25+,26-/m1/s1 WBWWGRHZICKQGZ-ZKUTWGMOSA-N belongs to the class of organic compounds known as indolyl carboxylic acids and derivatives. Indolyl carboxylic acids and derivatives are compounds containing a carboxylic acid chain (of at least 2 carbon atoms) linked to an indole ring. Organic compounds Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Indolyl carboxylic acids and derivatives 3-alkylindoles Amino acids Aralkylamines Azacyclic compounds Benzenoids Carbonyl compounds Carboxylic acids Heteroaromatic compounds Hydrocarbon derivatives L-alpha-amino acids Monoalkylamines Monocarboxylic acids and derivatives Organic oxides Organopnictogen compounds Substituted pyrroles 3-alkylindole Alpha-amino acid Alpha-amino acid or derivatives Amine Amino acid Amino acid or derivatives Aralkylamine Aromatic heteropolycyclic compound Azacycle Benzenoid Carbonyl group Carboxylic acid Carboxylic acid derivative Heteroaromatic compound Hydrocarbon derivative Indole Indolyl carboxylic acid derivative L-alpha-amino acid Monocarboxylic acid or derivatives Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Primary aliphatic amine Primary amine Pyrrole Substituted pyrrole Aromatic heteropolycyclic compounds Common amino acids L-alpha-amino acid erythrose 4-phosphate/phosphoenolpyruvate family amino acid proteinogenic amino acid tryptophan Solid logp 0.79 ALOGPS logs -3.83 ALOGPS logp -0.53 ChemAxon pka_strongest_acidic -1.1 ChemAxon pka_strongest_basic 0.28 ChemAxon iupac 2-[(4R)-4-[(2S,5R,7R,9R,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanamido]ethane-1-sulfonic acid ChemAxon average_mass 515.703 ChemAxon mono_mass 515.291673489 ChemAxon smiles [H][C@]12C[C@H](O)CC[C@]1(C)C1C[C@H](O)[C@]3(C)[C@H](CCC3C1[C@H](O)C2)[C@H](C)CCC(=O)NCCS(O)(=O)=O ChemAxon formula C26H45NO7S ChemAxon inchi InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16-,17-,18-,19?,20?,21-,22+,24?,25+,26-/m1/s1 ChemAxon inchikey WBWWGRHZICKQGZ-ZKUTWGMOSA-N ChemAxon polar_surface_area 144.16 ChemAxon refractivity 132.19 ChemAxon polarizability 57.61 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 7 ChemAxon donor_count 5 ChemAxon physiological_charge -1 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 310888 Specdb::MsMs 310889 Specdb::MsMs 310890 Specdb::MsMs 355750 Specdb::MsMs 355751 Specdb::MsMs 355752 Specdb::CMs 20149 Specdb::CMs 37844 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 Kidney 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 Liver 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 C00078 FDB002250 6066 DB00150 6305 16828 C00001396 TRP 33772 Tryptophan 5879 Shaw, Roger; Elliott, William H. Bile acids. LXI. Synthesis and properties of conjugates of 5a-bile acids. Lipids (1980), 15(10), 805-10.