Marvin  07140615232D          

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M  END
> <ID>
CHEBI:9410

> <NAME>
taurodeoxycholic acid

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

> <STAR>
3

> <SYNONYM>
taurodeoxycholic acid; Taurodeoxycholate

> <IUPAC_NAME>
2-[(3alpha,12alpha-dihydroxy-24-oxo-5beta-cholan-24-yl)amino]ethanesulfonic acid

> <FORMULA>
C26H45NO6S

> <MASS>
499.70464

> <MONOISOTOPIC_MASS>
499.29676

> <CHARGE>
0

> <SMILES>
[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(=O)NCCS(O)(=O)=O)[C@@]4(C)[C@@H](O)C[C@]3([H])[C@@]1(C)CC[C@@H](O)C2

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

> <INCHIKEY>
AWDRATDZQPNJFN-VAYUFCLWSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
3228310

> <CAS_REGISTRY_NUMBER>
516-50-7

> <REAXYS_REGISTRY_NUMBER>
3228310

> <CHEMIDPLUS>
516-50-7

> <KEGG_COMPOUND_ACCESSION>
C05463

> <LINCS_ACCESSION>
LSM-5477

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMST05040013

> <WIKIPEDIA_ACCESSION>
Taurodeoxycholic_acid

$$$$