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7-oxoglycolithocholate

Go to external page http://purl.obolibrary.org/obo/CHEBI_137818

A cholanic acid conjugate anion that is the conjugate base of 7-oxoglycolithocholic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.

Term info

Label

7-oxoglycolithocholate

Synonyms
  • {[(3alpha,5beta)-3-hydroxy-7,24-dioxocholan-24-yl]amino}acetate
database cross reference
Subsets

3_STAR

IUPAC NAME
{[(3alpha,5beta)-3-hydroxy-7,24-dioxocholan-24-yl]amino}acetate [ IUPAC ]

charge

-1

formula

C26H40NO5

has obo namespace

chebi_ontology

has related synonym

N-(3alpha-hydroxy-7-oxo-5beta-cholan-24-oyl)glycinate, 7-oxo-glycolithocholate

id

CHEBI:137818

inchi

InChI=1S/C26H41NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-20,24,28H,4-14H2,1-3H3,(H,27,30)(H,31,32)/p-1/t15-,16+,17-,18-,19+,20+,24+,25+,26-/m1/s1

inchikey

MOZIKWXTNVWDAB-JPNWVCBHSA-M

mass

446.600

monoisotopicmass

446.29120

smiles

C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(C(C[C@@]2(C[C@@H](C1)O)[H])=O)[H])(CC[C@@]4([C@@H](CCC(NCC([O-])=O)=O)C)[H])[H])C)[H])C