CHEBI:52031 - glycochenodeoxycholic acid 7-sulfate

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ChEBI Name glycochenodeoxycholic acid 7-sulfate
ChEBI ID CHEBI:52031
Stars This entity has been manually annotated by the ChEBI Team.
Submitter Kristian Axelsen
Supplier Information
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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(28)12-16(25)13-21(24)35-36(32,33)34/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 GLYPHOJMMLQNJQ-GYPHWSFCSA-N
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](C2)OS(O)(=O)=O)[C@H](C)CCC(=O)NCC(O)=O
ChEBI Ontology
Outgoing glycochenodeoxycholic acid 7-sulfate (CHEBI:52031) has functional parent cholic acid (CHEBI:16359)
glycochenodeoxycholic acid 7-sulfate (CHEBI:52031) is a sulfooxy steroid (CHEBI:52035)
glycochenodeoxycholic acid 7-sulfate (CHEBI:52031) is conjugate acid of glycochenodeoxycholate 7-sulfate(2−) (CHEBI:58877)
glycochenodeoxycholic acid 7-sulfate (CHEBI:52031) is conjugate acid of glycochenodeoxycholic acid sulfate anion (CHEBI:133720)
Incoming glycochenodeoxycholate 7-sulfate(2−) (CHEBI:58877) is conjugate base of glycochenodeoxycholic acid 7-sulfate (CHEBI:52031)
glycochenodeoxycholic acid sulfate anion (CHEBI:133720) is conjugate base of glycochenodeoxycholic acid 7-sulfate (CHEBI:52031)
IUPAC Name
N-[3α-hydroxy-24-oxo-7α-(sulfooxy)-5β-cholan-24-yl]glycine
Synonym Source
N-(3alpha-hydroxy-7alpha-sulfooxy-5beta-cholan-24-oyl)glycine SUBMITTER
Manual Xref Database
C15559 KEGG COMPOUND
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Last Modified
11 October 2016