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CHEBI:218716 - (3S)-9-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-7-methoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione

ChEBI IDCHEBI:218716
ChEBI Name(3S)-9-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-7-methoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC22H26O10
Net Charge0
Average Mass450.440
Monoisotopic Mass450.15260
SMILESCOc1cc(O[C@@H]2O[C@H](CO)[C@@H](OC)[C@H](O)[C@H]2O)c2c(c1)C(=O)C1=C(CO[C@@H](C)C1)C2=O
InChIInChI=1S/C22H26O10/c1-9-4-11-13(8-30-9)18(25)16-12(17(11)24)5-10(28-2)6-14(16)31-22-20(27)19(26)21(29-3)15(7-23)32-22/h5-6,9,15,19-23,26-27H,4,7-8H2,1-3H3/t9-,15+,19+,20+,21+,22+/m0/s1
InChIKeyKKZOAWPOZFZHPV-CSVQPULXSA-N
Species of MetaboliteComponentSourceComments
Conoideocrella (ncbitaxon:1105318) - DOI (10.1016/j.tet.2015.02.082)
ChEBI Ontology
Outgoing Relation(s)
(3S)-9-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-7-methoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione (CHEBI:218716) is a benzochromenone (CHEBI:64986)
(3S)-9-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-7-methoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione (CHEBI:218716) is a glycoside (CHEBI:24400)
IUPAC Name 
(3S)-9-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-7-methoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione
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