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CHEBI:205848 - Emestrin H

ChEBI IDCHEBI:205848
ChEBI NameEmestrin H
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SubmitterMetaboLights
DownloadsMolfile
FormulaC20H22N2O4S2
Net Charge0
Average Mass418.540
Monoisotopic Mass418.10210
SMILESCS[C@@]1(Cc2ccccc2)NC(=O)[C@]2(SC)CC3=COC=C[C@H](O)[C@H]3N2C1=O
InChIInChI=1S/C20H22N2O4S2/c1-27-19(10-13-6-4-3-5-7-13)18(25)22-16-14(12-26-9-8-15(16)23)11-20(22,28-2)17(24)21-19/h3-9,12,15-16,23H,10-11H2,1-2H3,(H,21,24)/t15-,16-,19+,20+/m0/s1
InChIKeyQWIIIAQJVPBQHG-XAMWDVODSA-N
Species of MetaboliteComponentSourceComments
Podospora australis (ncbitaxon:1536484) - PubMed (27557418)
ChEBI Ontology
Outgoing Relation(s)
Emestrin H (CHEBI:205848) has functional parent α-amino acid (CHEBI:33704)
Emestrin H (CHEBI:205848) is a organonitrogen compound (CHEBI:35352)
Emestrin H (CHEBI:205848) is a organooxygen compound (CHEBI:36963)
IUPAC Name 
(1S,4R,7R,14S)-4-benzyl-14-hydroxy-4,7-bis(methylsulanyl)-11-oxa-2,5-diazatricyclo[7.5.0.02,7]tetradeca-9,12-diene-3,6-dione
Manual XrefsDatabases
76782800ChemSpider