CHEBI:219406 - ES-242-8

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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 ES-242-8
ChEBI ID CHEBI:219406
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C32H34O9
Net Charge 0
Average Mass 562.615
Monoisotopic Mass 562.22028
InChI InChI=1S/C32H34O9/c1-14-7-17-21(12-40-14)31(34)28-19(8-16(36-3)9-23(28)37-4)26(17)27-20-10-18-22(13-41-15(2)30(18)33)32(35)29(20)25(39-6)11-24(27)38-5/h8-11,14-15,30,33-35H,7,12-13H2,1-6H3
InChIKey DMYFRPAJVOQFRL-UHFFFAOYSA-N
SMILES O1C(C(O)C2=CC3=C(C=4C=5C(C(O)=C6C4CC(C)OC6)=C(OC)C=C(C5)OC)C(OC)=CC(=C3C(=C2C1)O)OC)C
Metabolite of Species Details
Verticillium (NCBI:txid1036719) See: PubMed
ChEBI Ontology
Outgoing ES-242-8 (CHEBI:219406) is a lignan (CHEBI:25036)
IUPAC Name
6-(10-hydroxy-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl)-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromene-4,10-diol
Manual Xref Database
8658374 ChemSpider
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