CHEBI:218681 - Dethiosecoemestrin

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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 Dethiosecoemestrin
ChEBI ID CHEBI:218681
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C27H20N2O10
Net Charge 0
Average Mass 532.461
Monoisotopic Mass 532.11179
InChI InChI=1S/C27H20N2O10/c1-28-24(32)17-10-16-13-37-8-7-20(23(16)29(17)26(34)25(28)33)39-27(35)15-4-6-19(36-2)22(11-15)38-21-9-14(12-30)3-5-18(21)31/h3-13,20,23,31H,1-2H3/t20-,23-/m0/s1
InChIKey APGIPIWYVRPJKL-REWPJTCUSA-N
SMILES O=C1N(C(=O)C2=CC=3[C@H](N2C1=O)[C@@H](OC(=O)C4=CC(OC5=C(O)C=CC(=C5)C=O)=C(OC)C=C4)C=COC3)C
Metabolite of Species Details
Aspergillus striatus (NCBI:txid469280) See: PubMed
ChEBI Ontology
Outgoing Dethiosecoemestrin (CHEBI:218681) is a aromatic ether (CHEBI:35618)
IUPAC Name
[(1S,14S)-5-methyl-3,4,6-trioxo-11-oxa-2,5-diazatricyclo[7.5.0.02,7]tetradeca-7,9,12-trien-14-yl] 3-(5-ormyl-2-hydroxyphenoxy)-4-methoxybenzoate
Manual Xref Database
114038 ChemSpider
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