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CHEBI:203252 - [(3S,4S)-5-[(3S)-7-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-10-hydroxy-9-methoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl]-10-hydroxy-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-4-yl] acetate

ChEBI IDCHEBI:203252
ChEBI Name[(3S,4S)-5-[(3S)-7-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-10-hydroxy-9-methoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl]-10-hydroxy-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-4-yl] acetate
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC40H46O15
Net Charge0
Average Mass766.793
Monoisotopic Mass766.28367
SMILESCOc1cc(OC)c2c(O)c3c(c(-c4c5c(c(O)c6c(OC)cc(O[C@@H]7O[C@H](CO)[C@@H](OC)[C@H](O)[C@H]7O)cc46)CO[C@@H](C)C5)c2c1)[C@H](OC(C)=O)[C@H](C)OC3
InChIInChI=1S/C40H46O15/c1-16-8-21-24(14-51-16)34(43)30-22(10-20(12-27(30)49-6)54-40-37(46)36(45)39(50-7)28(13-41)55-40)29(21)32-23-9-19(47-4)11-26(48-5)31(23)35(44)25-15-52-17(2)38(33(25)32)53-18(3)42/h9-12,16-17,28,36-41,43-46H,8,13-15H2,1-7H3/t16-,17-,28+,36+,37+,38+,39+,40+/m0/s1
InChIKeyYHKNYPIHDQHERL-SQTRHHLMSA-N
Species of MetaboliteComponentSourceComments
Conoideocrella (ncbitaxon:1105318) - DOI (10.1016/j.tet.2015.02.082)
ChEBI Ontology
Outgoing Relation(s)
[(3S,4S)-5-[(3S)-7-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-10-hydroxy-9-methoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl]-10-hydroxy-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-4-yl] acetate (CHEBI:203252) is a glycoside (CHEBI:24400)
[(3S,4S)-5-[(3S)-7-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-10-hydroxy-9-methoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl]-10-hydroxy-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-4-yl] acetate (CHEBI:203252) is a lignan (CHEBI:25036)
IUPAC Name 
[(3S,4S)-5-[(3S)-7-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-10-hydroxy-9-methoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl]-10-hydroxy-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-4-yl] acetate