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CHEBI:176168 - Isomargaritene

ChEBI IDCHEBI:176168
ChEBI NameIsomargaritene
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SubmitterMetaboLights
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FormulaC28H32O14
Net Charge0
Average Mass592.550
Monoisotopic Mass592.17921
SMILES[H][C@@]1(c2c(O)cc3oc(-c4ccc(OC)cc4)cc(=O)c3c2O)OC(CO)[C@@H](O)[C@H](O)C1O[C@@H]1OC(C)[C@H](O)[C@H](O)C1O
InChIInChI=1S/C28H32O14/c1-10-20(32)23(35)25(37)28(39-10)42-27-24(36)21(33)17(9-29)41-26(27)19-14(31)8-16-18(22(19)34)13(30)7-15(40-16)11-3-5-12(38-2)6-4-11/h3-8,10,17,20-21,23-29,31-37H,9H2,1-2H3/t10?,17?,20-,21+,23-,24-,25?,26-,27?,28-/m0/s1
InChIKeyJIKPWRRUSIBFLE-VTGXRVFJSA-N
ChEBI Ontology
Outgoing Relation(s)
Isomargaritene (CHEBI:176168) is a C-glycosyl compound (CHEBI:20857)
Isomargaritene (CHEBI:176168) is a flavonoids (CHEBI:72544)
IUPAC Name 
6-[(2S,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-methoxyphenyl)chromen-4-one
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