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glycochenodeoxycholic acid 7-sulfate

Go to external page http://purl.obolibrary.org/obo/CHEBI_52031

Term info

Label

glycochenodeoxycholic acid 7-sulfate

Synonyms
  • N-[3alpha-hydroxy-24-oxo-7alpha-(sulfooxy)-5beta-cholan-24-yl]glycine
database cross reference
Subsets

3_STAR

IUPAC NAME
N-[3alpha-hydroxy-24-oxo-7alpha-(sulfooxy)-5beta-cholan-24-yl]glycine [ IUPAC ]

charge

0

formula

C26H43NO8S

has obo namespace

chebi_ontology

has related synonym

N-(3alpha-hydroxy-7alpha-sulfooxy-5beta-cholan-24-oyl)glycine

id

CHEBI:52031

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

mass

529.68700

monoisotopicmass

529.27094

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