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CHEBI:229933 - gracilosulfate A

ChEBI IDCHEBI:229933
ChEBI Namegracilosulfate A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC28H47O7S.Na
Net Charge0
Average Mass550.734
Monoisotopic Mass550.29402
SMILESCC(C)[C@H](C)[C@H](O)C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H]4O[C@]45[C@@H](O)[C@@H](OS(=O)(=O)[O-])CC[C@]5(C)[C@H]3CC[C@]12C.[Na+]
InChIInChI=1S/C28H48O7S.Na/c1-15(2)17(4)22(29)13-16(3)19-7-8-20-18-14-24-28(34-24)25(30)23(35-36(31,32)33)10-12-27(28,6)21(18)9-11-26(19,20)5;/h15-25,29-30H,7-14H2,1-6H3,(H,31,32,33);/q;+1/p-1/t16-,17+,18+,19-,20+,21+,22-,23+,24-,25+,26-,27-,28+;/m1./s1
InChIKeyHASAWIBLYYLONA-QPMAMFAQSA-M
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) feces (BTO:0000440) MetaboLights (MTBLS9087)
ChEBI Ontology
Outgoing Relation(s)
gracilosulfate A (CHEBI:229933) is a ergostanoid (CHEBI:50403)
IUPAC Name 
Sodium (3beta,4beta,5beta,6beta,23R,24S)-4,23-dihydroxy-5,6-epoxyergostan-3-yl sulfate
Manual XrefsDatabases
92169434ChemSpider