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CHEBI:213358 - 28-acetoxy-12beta,15alpha,25-trihydroxyergosta-4,6,8(14),22-tetraen-3-one

ChEBI IDCHEBI:213358
ChEBI Name28-acetoxy-12beta,15alpha,25-trihydroxyergosta-4,6,8(14),22-tetraen-3-one
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC30H42O6
Net Charge0
Average Mass498.660
Monoisotopic Mass498.29814
SMILESCC(=O)OC[C@@H](C=C[C@@H](C)[C@H]1C[C@H](O)C2=C3C=CC4=CC(=O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@@]21C)C(C)(C)O
InChIInChI=1S/C30H42O6/c1-17(7-8-20(28(3,4)35)16-36-18(2)31)23-14-25(33)27-22-10-9-19-13-21(32)11-12-29(19,5)24(22)15-26(34)30(23,27)6/h7-10,13,17,20,23-26,33-35H,11-12,14-16H2,1-6H3/t17-,20-,23-,24+,25+,26-,29+,30+/m1/s1
InChIKeyZQWAPIPOQSYCJS-LVMYIMMYSA-N
Species of MetaboliteComponentSourceComments
Aspergillus (ncbitaxon:5052) - PubMed (29614724)
ChEBI Ontology
Outgoing Relation(s)
28-acetoxy-12beta,15alpha,25-trihydroxyergosta-4,6,8(14),22-tetraen-3-one (CHEBI:213358) is a ergostanoid (CHEBI:50403)
IUPAC Name 
[(2R,5R)-5-[(9R,10R,12R,13R,15S,17R)-12,15-dihydroxy-10,13-dimethyl-3-oxo-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-(2-hydroxypropan-2-yl)hex-3-enyl] acetate
Manual XrefsDatabases
78441742ChemSpider