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CHEBI:200688 - (3S,4S)-7-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-5-[(3S,4S)-7-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-4,10-dihydroxy-9-methoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl]-9-methoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromene-4,10-diol

ChEBI IDCHEBI:200688
ChEBI Name(3S,4S)-7-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-5-[(3S,4S)-7-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-4,10-dihydroxy-9-methoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl]-9-methoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromene-4,10-diol
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC44H54O20
Net Charge0
Average Mass902.896
Monoisotopic Mass902.32084
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)[C@H]4O)c3c(c(O)c12)CO[C@@H](C)[C@H]3O
InChIInChI=1S/C44H54O20/c1-15-33(47)31-21(13-59-15)35(49)27-19(7-17(9-23(27)55-3)61-43-39(53)37(51)41(57-5)25(11-45)63-43)29(31)30-20-8-18(62-44-40(54)38(52)42(58-6)26(12-46)64-44)10-24(56-4)28(20)36(50)22-14-60-16(2)34(48)32(22)30/h7-10,15-16,25-26,33-34,37-54H,11-14H2,1-6H3/t15-,16-,25?,26?,33+,34+,37?,38?,39?,40?,41?,42?,43?,44?/m0/s1
InChIKeyHMXWSPAAHABNRS-FSZDVQDKSA-N
Species of MetaboliteComponentSourceComments
Conoideocrella (ncbitaxon:1105318) - DOI (10.1016/j.tet.2015.02.082)
ChEBI Ontology
Outgoing Relation(s)
(3S,4S)-7-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-5-[(3S,4S)-7-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-4,10-dihydroxy-9-methoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl]-9-methoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromene-4,10-diol (CHEBI:200688) is a glycoside (CHEBI:24400)
(3S,4S)-7-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-5-[(3S,4S)-7-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-4,10-dihydroxy-9-methoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl]-9-methoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromene-4,10-diol (CHEBI:200688) is a lignan (CHEBI:25036)
IUPAC Name 
(3S,4S)-7-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-5-[(3S,4S)-7-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-4,10-dihydroxy-9-methoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl]-9-methoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromene-4,10-diol