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CHEBI:211714 - Conoideocrellone B

ChEBI IDCHEBI:211714
ChEBI NameConoideocrellone B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC35H34O12
Net Charge0
Average Mass646.645
Monoisotopic Mass646.20503
SMILESCOC1=CC(=O)c2c(O)c3c(c(-c4c5c(cc6c(OC)cc(OC)cc46)CO[C@@H](C)[C@H]5OC(C)=O)c2C1=O)C(OC(C)=O)C(C)OC3
InChIInChI=1S/C35H34O12/c1-14-34(46-16(3)36)26-18(12-44-14)8-20-21(9-19(41-5)10-24(20)42-6)27(26)30-28-22(13-45-15(2)35(28)47-17(4)37)32(39)29-23(38)11-25(43-7)33(40)31(29)30/h8-11,14-15,34-35,39H,12-13H2,1-7H3/t14-,15?,34+,35?/m0/s1
InChIKeyMREYDAJIOFIMTM-MEJNCNAVSA-N
Species of MetaboliteComponentSourceComments
Conoideocrella (ncbitaxon:1105318) - DOI (10.1016/j.tet.2018.01.004)
ChEBI Ontology
Outgoing Relation(s)
Conoideocrellone B (CHEBI:211714) is a lignan (CHEBI:25036)
IUPAC Name 
[(3S,4S)-5-(4-acetyloxy-10-hydroxy-7-methoxy-3-methyl-6,9-dioxo-3,4-dihydro-1H-benzo[g]isochromen-5-yl)-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-4-yl] acetate