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taurohyocholic acid

Go to external page http://purl.obolibrary.org/obo/CHEBI_52022

Term info

Label

taurohyocholic acid

Synonyms
  • 2-[(3alpha,6alpha,7alpha-trihydroxy-24-oxo-5beta-cholan-24-yl)amino]ethanesulfonic acid
database cross reference
Subsets

3_STAR

IUPAC NAME
2-[(3alpha,6alpha,7alpha-trihydroxy-24-oxo-5beta-cholan-24-yl)amino]ethanesulfonic acid [ IUPAC ]

charge

0

formula

C26H45NO7S

has obo namespace

chebi_ontology

has related synonym

Taurohyocholate, N-(3alpha,6alpha,7alpha-Trihydroxy-5beta-cholan-24-oyl)taurine

id

CHEBI:52022

inchi

InChI=1S/C26H45NO7S/c1-15(4-7-21(29)27-12-13-35(32,33)34)17-5-6-18-22-19(9-11-25(17,18)2)26(3)10-8-16(28)14-20(26)23(30)24(22)31/h15-20,22-24,28,30-31H,4-14H2,1-3H3,(H,27,29)(H,32,33,34)/t15-,16-,17-,18+,19+,20+,22+,23-,24+,25-,26-/m1/s1

inchikey

XSOLDPYUICCHJX-QZEPYOAJSA-N

mass

515.70300

monoisotopicmass

515.29167

smiles

[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(=O)NCCS(O)(=O)=O