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CHEBI:209404 - 2-[[(3S)-5-[(3S)-7-[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-9-methoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-7-yl]oxy]-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol

ChEBI IDCHEBI:209404
ChEBI Name2-[[(3S)-5-[(3S)-7-[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-9-methoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-7-yl]oxy]-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC44H54O18
Net Charge0
Average Mass870.898
Monoisotopic Mass870.33101
SMILESCOc1cc(OC2OC(CO)C(OC)C(O)C2O)cc2c(-c3c4c(c(O)c5c(OC)cc(OC6OC(CO)C(OC)C(O)C6O)cc35)CO[C@@H](C)C4)c3c(c(O)c12)CO[C@@H](C)C3
InChIInChI=1S/C44H54O18/c1-17-7-21-25(15-57-17)35(47)33-23(9-19(11-27(33)53-3)59-43-39(51)37(49)41(55-5)29(13-45)61-43)31(21)32-22-8-18(2)58-16-26(22)36(48)34-24(32)10-20(12-28(34)54-4)60-44-40(52)38(50)42(56-6)30(14-46)62-44/h9-12,17-18,29-30,37-52H,7-8,13-16H2,1-6H3/t17-,18-,29?,30?,37?,38?,39?,40?,41?,42?,43?,44?/m0/s1
InChIKeyZISVHQQMROKAEL-FPYMMUKQSA-N
Species of MetaboliteComponentSourceComments
Conoideocrella (ncbitaxon:1105318) - DOI (10.1016/j.tet.2015.02.082)
ChEBI Ontology
Outgoing Relation(s)
2-[[(3S)-5-[(3S)-7-[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-9-methoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-7-yl]oxy]-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol (CHEBI:209404) is a glycoside (CHEBI:24400)
2-[[(3S)-5-[(3S)-7-[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-9-methoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-7-yl]oxy]-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol (CHEBI:209404) is a lignan (CHEBI:25036)
IUPAC Name 
2-[[(3S)-5-[(3S)-7-[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-9-methoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-7-yl]oxy]-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol