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CHEBI:202316 - Emesterone B

ChEBI IDCHEBI:202316
ChEBI NameEmesterone B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC28H38O4
Net Charge0
Average Mass438.608
Monoisotopic Mass438.27701
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=CC1=CC(=O)CC[C@@]14C
InChIInChI=1S/C28H38O4/c1-15(2)16(3)25(31)20-13-27-14-24(30)28(32)23(22(27)9-8-21(27)17(20)4)7-6-18-12-19(29)10-11-26(18,28)5/h6-7,12,15-17,20-21,25,31-32H,8-11,13-14H2,1-5H3/t16-,17-,20-,21-,25+,26+,27+,28-/m1/s1
InChIKeyHABXKYDQGLNXEF-MTSSWDBBSA-N
Species of MetaboliteComponentSourceComments
Aspergillus (ncbitaxon:5052) - DOI (10.1248/cpb.46.850)
ChEBI Ontology
Outgoing Relation(s)
Emesterone B (CHEBI:202316) is a 11-oxo steroid (CHEBI:47787)
IUPAC Name 
(5R,6S,7R,9S,12R,13S)-12-hydroxy-7-[(1S,2R)-1-hydroxy-2,3-dimethylbutyl]-6,13-dimethylpentacyclo[10.8.0.02,9.05,9.013,18]icosa-1,17,19-triene-11,16-dione
Manual XrefsDatabases
78440885ChemSpider