Marvin  07140614122D          

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M  END
> <ID>
CHEBI:16525

> <NAME>
taurochenodeoxycholic acid

> <DEFINITION>
A bile acid taurine conjugate of  chenodeoxycholic acid.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:46136; CHEBI:3590; CHEBI:13961; CHEBI:23096

> <SYNONYM>
Taurochenodeoxycholic acid; taurochenodeoxycholic acid; taurochenodeoxycholate; taurine chenodeoxycholate; Chenodeoxycholoyltaurine; Chenodeoxycholoyltaurine

> <IUPAC_NAME>
2-[(3alpha,7alpha-dihydroxy-24-oxo-5beta-cholan-24-yl)amino]ethanesulfonic acid

> <FORMULA>
C26H45NO6S

> <MASS>
499.70464

> <MONOISOTOPIC_MASS>
499.29676

> <CHARGE>
0

> <SMILES>
[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(=O)NCCS(O)(=O)=O

> <INCHI>
InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22-,24+,25+,26-/m1/s1

> <INCHIKEY>
BHTRKEVKTKCXOH-BJLOMENOSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
3228311

> <CAS_REGISTRY_NUMBER>
516-35-8

> <REAXYS_REGISTRY_NUMBER>
3228311

> <CHEMIDPLUS>
516-35-8

> <KEGG_COMPOUND_ACCESSION>
C05465

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMST05040005

> <PDBECHEM_ACCESSION>
TUD

> <PUBMED_CITATION>
12065295; 21983642; 23510744; 23562588; 23811455

$$$$