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CHEBI:145226 - taurallocholic acid

ChEBI IDCHEBI:145226
ChEBI Nametaurallocholic acid
Stars
Submittermwilliams
DownloadsMolfile
FormulaC26H45NO7S
Net Charge0
Average Mass515.713
Monoisotopic Mass515.29167
SMILES[H][C@]12C[C@H](O)CC[C@]1(C)C1C[C@H](O)[C@@]3(C)C(CC[C@@H]3[C@H](C)CCC(=O)NCCS(=O)(=O)O)C1[C@H](O)C2
InChIInChI=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
InChIKeyWBWWGRHZICKQGZ-ZKUTWGMOSA-N
ChEBI Ontology
Outgoing Relation(s)
taurallocholic acid (CHEBI:145226) is a bile acid taurine conjugate (CHEBI:23219)
taurallocholic acid (CHEBI:145226) is conjugate acid of tauroallocholate(1−) (CHEBI:191406)
Incoming Relation(s)
tauroallocholate(1−) (CHEBI:191406) is conjugate base of taurallocholic acid (CHEBI:145226)
Manual XrefsDatabases
HMDB0000922HMDB