CHEBI:205848 - Emestrin H

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Emestrin H
ChEBI ID CHEBI:205848
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C20H22N2O4S2
Net Charge 0
Average Mass 418.530
Monoisotopic Mass 418.10210
InChI InChI=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
InChIKey QWIIIAQJVPBQHG-XAMWDVODSA-N
SMILES S([C@]1(NC(=O)[C@]2(SC)CC=3[C@H](N2C1=O)[C@@H](O)C=COC3)CC4=CC=CC=C4)C
Metabolite of Species Details
Podospora australis (NCBI:txid1536484) See: PubMed
ChEBI Ontology
Outgoing 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 Xref Database
76782800 ChemSpider
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