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CHEBI:231025 - 3-Ketopetromyzonol sulfate

ChEBI IDCHEBI:231025
ChEBI Name3-Ketopetromyzonol sulfate
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC24H40O7S
Net Charge0
Average Mass472.644
Monoisotopic Mass472.24947
SMILESC[C@H](CCCOS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIInChI=1S/C24H40O7S/c1-14(5-4-10-31-32(28,29)30)17-6-7-18-22-19(13-21(27)24(17,18)3)23(2)9-8-16(25)11-15(23)12-20(22)26/h14-15,17-22,26-27H,4-13H2,1-3H3,(H,28,29,30)/t14-,15-,17-,18+,19+,20-,21+,22+,23+,24-/m1/s1
InChIKeyOAKDBNNISQJEJA-RTYFXBAISA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS9100)
ChEBI Ontology
Outgoing Relation(s)
3-Ketopetromyzonol sulfate (CHEBI:231025) is a cholanoid (CHEBI:36078)
IUPAC Name 
[(4R)-4-[(5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentyl] hydrogen sulate
Manual XrefsDatabases
32699044ChemSpider