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CHEBI:205533 - A-108836

ChEBI IDCHEBI:205533
ChEBI NameA-108836
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SubmitterMetaboLights
DownloadsMolfile
FormulaC31H50O6S
Net Charge0
Average Mass550.802
Monoisotopic Mass550.33281
SMILESC=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C(C)(C)[C@@H](OS(=O)(=O)O)[C@H](O)C[C@]4(C)C3=C[C@H](OC)[C@]12C)C(C)C
InChIInChI=1S/C31H50O6S/c1-18(2)19(3)10-11-20(4)22-13-14-23-21-12-15-26-29(5,6)28(37-38(33,34)35)25(32)17-30(26,7)24(21)16-27(36-9)31(22,23)8/h12,16,18,20,22-23,25-28,32H,3,10-11,13-15,17H2,1-2,4-9H3,(H,33,34,35)/t20-,22-,23+,25-,26+,27+,28+,30-,31-/m1/s1
InChIKeyWUTCIYAEVCFZHD-VXDDAOQXSA-N
Species of MetaboliteComponentSourceComments
Fusarium compactum (ncbitaxon:867872) - PubMed (8698636)
ChEBI Ontology
Outgoing Relation(s)
A-108836 (CHEBI:205533) is a ergostanoid (CHEBI:50403)
IUPAC Name 
[(2R,3R,5R,10S,12S,13R,14S,17R)-2-hydroxy-12-methoxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulate
Manual XrefsDatabases
8682277ChemSpider