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CHEBI:209940 - Emestrin M

ChEBI IDCHEBI:209940
ChEBI NameEmestrin M
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SubmitterMetaboLights
DownloadsMolfile
FormulaC20H22N2O5S2
Net Charge0
Average Mass434.539
Monoisotopic Mass434.09701
SMILESCS[C@@]1(Cc2ccccc2O)NC(=O)[C@]2(SC)CC3=COC=C[C@H](O)[C@H]3N2C1=O
InChIInChI=1S/C20H22N2O5S2/c1-28-19(9-12-5-3-4-6-14(12)23)18(26)22-16-13(11-27-8-7-15(16)24)10-20(22,29-2)17(25)21-19/h3-8,11,15-16,23-24H,9-10H2,1-2H3,(H,21,25)/t15-,16-,19+,20+/m0/s1
InChIKeyBXICUEGSLMRXKC-XAMWDVODSA-N
Species of MetaboliteComponentSourceComments
Aspergillus (ncbitaxon:5052) - PubMed (32110865)
ChEBI Ontology
Outgoing Relation(s)
Emestrin M (CHEBI:209940) has functional parent α-amino acid (CHEBI:33704)
Emestrin M (CHEBI:209940) is a organonitrogen compound (CHEBI:35352)
Emestrin M (CHEBI:209940) is a organooxygen compound (CHEBI:36963)
IUPAC Name 
(1S,4R,7R,14S)-14-hydroxy-4-[(2-hydroxyphenyl)methyl]-4,7-bis(methylsulanyl)-11-oxa-2,5-diazatricyclo[7.5.0.02,7]tetradeca-9,12-diene-3,6-dione
Manual XrefsDatabases
81424693ChemSpider