CHEBI:52022 - taurohyocholic acid

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name taurohyocholic acid
ChEBI ID CHEBI:52022
Stars This entity has been manually annotated by the ChEBI Team.
Submitter Kristian Axelsen
Supplier Information
Download Molfile XML SDF
Formula C26H45NO7S
Net Charge 0
Average Mass 515.70300
Monoisotopic Mass 515.292
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
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
ChEBI Ontology
Outgoing taurohyocholic acid (CHEBI:52022) has functional parent cholic acid (CHEBI:16359)
taurohyocholic acid (CHEBI:52022) is a 3α-hydroxy steroid (CHEBI:36835)
taurohyocholic acid (CHEBI:52022) is a 6α-hydroxy steroid (CHEBI:36850)
taurohyocholic acid (CHEBI:52022) is a 7α-hydroxy steroid (CHEBI:36843)
taurohyocholic acid (CHEBI:52022) is a amino sulfonic acid (CHEBI:37793)
taurohyocholic acid (CHEBI:52022) is conjugate acid of taurohyocholate (CHEBI:58874)
Incoming taurohyocholate (CHEBI:58874) is conjugate base of taurohyocholic acid (CHEBI:52022)
IUPAC Name
2-[(3α,6α,7α-trihydroxy-24-oxo-5β-cholan-24-yl)amino]ethanesulfonic acid
Synonyms Sources
N-(3alpha,6alpha,7alpha-Trihydroxy-5beta-cholan-24-oyl)taurine KEGG COMPOUND
Taurohyocholate KEGG COMPOUND
Database Link Database
C15516 KEGG COMPOUND
View more database links
Last Modified
28 July 2014
Submitter Remark
2009-03-03 08:48:38.0 Kristian Axelsen Rhea:17857 EC 1.14.13.97
2009-03-03 08:48:14.0 Kristian Axelsen Used in Rhea:
2009-03-03 08:58:21.0 Kristian Axelsen