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CHEBI:206937 - Emesterone A

ChEBI IDCHEBI:206937
ChEBI NameEmesterone A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC28H40O5
Net Charge0
Average Mass456.623
Monoisotopic Mass456.28757
SMILESCC(C)[C@@H](C)[C@H](O)[C@@H]1C[C@@]23CC(=O)[C@]4(O)C(=C2CC[C@@H]3[C@@H]1C)C=C[C@]1(O)CC(=O)CC[C@]41C
InChIInChI=1S/C28H40O5/c1-15(2)16(3)24(31)19-13-26-14-23(30)28(33)22(21(26)7-6-20(26)17(19)4)9-11-27(32)12-18(29)8-10-25(27,28)5/h9,11,15-17,19-20,24,31-33H,6-8,10,12-14H2,1-5H3/t16-,17-,19-,20-,24+,25+,26+,27+,28-/m1/s1
InChIKeyWFVBCGMGZQZOAE-XXSGRDHGSA-N
Species of MetaboliteComponentSourceComments
Aspergillus (ncbitaxon:5052) - DOI (10.1248/cpb.46.850)
ChEBI Ontology
Outgoing Relation(s)
Emesterone A (CHEBI:206937) is a 11-oxo steroid (CHEBI:47787)
IUPAC Name 
(5R,6S,7R,9S,12S,13S,18R)-12,18-dihydroxy-7-[(1S,2R)-1-hydroxy-2,3-dimethylbutyl]-6,13-dimethylpentacyclo[10.8.0.02,9.05,9.013,18]icosa-1,19-diene-11,16-dione
Manual XrefsDatabases
78441463ChemSpider