CHEBI:204912 - ES 242-1

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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 242-1
ChEBI ID CHEBI:204912
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C34H36O10
Net Charge 0
Average Mass 604.652
Monoisotopic Mass 604.23085
InChI InChI=1S/C34H36O10/c1-15-8-20-23(13-42-15)32(36)28-21(9-18(38-4)11-25(28)40-6)27(20)30-22-10-19(39-5)12-26(41-7)29(22)33(37)24-14-43-16(2)34(31(24)30)44-17(3)35/h9-12,15-16,34,36-37H,8,13-14H2,1-7H3
InChIKey ITZYZLTWHDMFBJ-UHFFFAOYSA-N
SMILES O=C(OC1C2=C(C=3C=4C(C(O)=C5C3CC(C)OC5)=C(OC)C=C(C4)OC)C=6C(=C(OC)C=C(C6)OC)C(=C2COC1C)O)C
Metabolite of Species Details
Verticillium (NCBI:txid1036719) See: PubMed
ChEBI Ontology
Outgoing ES 242-1 (CHEBI:204912) is a lignan (CHEBI:25036)
IUPAC Name
[10-hydroxy-5-(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]isochromen-4-yl] acetate
Manual Xref Database
116587 ChemSpider
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