CHEBI:145226 - taurallocholic acid

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name taurallocholic acid
ChEBI ID CHEBI:145226
Stars This entity has been manually annotated by a third party.
Submitter Mark Williams
Supplier Information
Download Molfile XML SDF
Formula C26H45NO7S
Net Charge 0
Average Mass 515.710
Monoisotopic Mass 515.29167
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
InChIKey WBWWGRHZICKQGZ-ZKUTWGMOSA-N
SMILES C(CNC(CC[C@H]([C@H]1CCC2C3[C@@H](C[C@]4(C[C@@H](CC[C@@]4(C3C[C@@H]([C@]12C)O)C)O)[H])O)C)=O)S(=O)(=O)O
ChEBI Ontology
Outgoing 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 tauroallocholate(1−) (CHEBI:191406) is conjugate base of taurallocholic acid (CHEBI:145226)
Manual Xref Database
HMDB0000922 HMDB accession
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