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CHEBI:194389 - 2-{[(3alpha,5beta,7alpha,8xi,12alpha)-3,7,12-Trihydroxy-24-oxocholan-24-yl]amino}ethyl hydrogen sulfate

ChEBI IDCHEBI:194389
ChEBI Name2-{[(3alpha,5beta,7alpha,8xi,12alpha)-3,7,12-Trihydroxy-24-oxocholan-24-yl]amino}ethyl hydrogen sulfate
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC26H45NO8S
Net Charge0
Average Mass531.712
Monoisotopic Mass531.28659
SMILES[H][C@]12CC(O)C3[C@]([H])(C[C@H](O)[C@@]4(C)[C@@]3([H])CC[C@]4([H])[C@H](C)CCC(=O)NCCOS(=O)(=O)O)[C@@]1(C)CC[C@@H](O)C2
InChIInChI=1S/C26H45NO8S/c1-15(4-7-23(31)27-10-11-35-36(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21?,22+,24?,25+,26-/m1/s1
InChIKeyFZLMIZAHBFKTSH-WVTJEXCRSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) cerebral cortex (BTO:0000233) MetaboLights (MTBLS6578)
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
2-{[(3alpha,5beta,7alpha,8xi,12alpha)-3,7,12-Trihydroxy-24-oxocholan-24-yl]amino}ethyl hydrogen sulfate (CHEBI:194389) is a bile acid (CHEBI:3098)
IUPAC Name 
2-[[(4R)-4-[(3R,5S,7R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethyl hydrogen sulate
Manual XrefsDatabases
30791307ChemSpider