CHEBI:72733 - sulfoglycochenodeoxycholic acid

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ChEBI Name sulfoglycochenodeoxycholic acid
ChEBI ID CHEBI:72733
Definition A steroid sulfate that is the 3-O-sulfo derivative of glycochenodeoxycholic acid.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
Formula C26H43NO8S
Net Charge 0
Average Mass 529.68700
Monoisotopic Mass 529.27094
InChI InChI=1S/C26H43NO8S/c1-15(4-7-22(29)27-14-23(30)31)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(35-36(32,33)34)12-16(25)13-21(24)28/h15-21,24,28H,4-14H2,1-3H3,(H,27,29)(H,30,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1
InChIKey DKXXSIJHWWVNMO-GYPHWSFCSA-N
SMILES [H][C@@]12C[C@@H](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)NCC(O)=O)OS(O)(=O)=O
Roles Classification
Biological Role(s): metabolite
Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing sulfoglycochenodeoxycholic acid (CHEBI:72733) has functional parent glycochenodeoxycholic acid (CHEBI:36274)
sulfoglycochenodeoxycholic acid (CHEBI:72733) has role metabolite (CHEBI:25212)
sulfoglycochenodeoxycholic acid (CHEBI:72733) is a 7α-hydroxy steroid (CHEBI:36843)
sulfoglycochenodeoxycholic acid (CHEBI:72733) is a bile acid glycine conjugate (CHEBI:36255)
sulfoglycochenodeoxycholic acid (CHEBI:72733) is a steroid sulfate (CHEBI:16158)
IUPAC Name
N-[(3α,5β,7α)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]glycine
Synonyms Sources
3-sulfo-GCDCA ChEBI
GCDCS ChemIDplus
Glycochenodeoxycholate-3-sulfate HMDB
Glycochenodeoxycholate-3-sulphate ChEBI
Manual Xref Database
HMDB0002497 HMDB
View more database links
Registry Number Type Source
67030-54-0 CAS Registry Number ChemIDplus
Citation Waiting for Citations Type Source
22882828 PubMed citation Europe PMC
Last Modified
19 March 2013