CHEBI:183108 - Taurocholic Acid-D4

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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 Taurocholic Acid-D4
ChEBI ID CHEBI:183108
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
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)
InChIKey WBWWGRHZICKQGZ-UHFFFAOYSA-N
SMILES S(O)(=O)(=O)CCNC(=O)CCC(C1C2(C(C3C(C4(C(CC3O)CC(O)CC4)C)CC2O)CC1)C)C
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Found in feces (BTO:0000440). of strain C57BL/6J [EFO:0000606] See: MetaboLights Study
ChEBI Ontology
Outgoing Taurocholic Acid-D4 (CHEBI:183108) is a bile acid taurine conjugate (CHEBI:23219)
IUPAC Name
2-[4-(3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]ethanesulonic acid
Manual Xref Database
5057 ChemSpider
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