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CHEBI:224044 - Aiorsellinate A

ChEBI IDCHEBI:224044
ChEBI NameAiorsellinate A
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FormulaC20H30O9
Net Charge0
Average Mass414.451
Monoisotopic Mass414.18898
SMILESCOc1c(CC=C(C)C)c(O)cc(C)c1C(=O)O[C@@H]([C@H](O)[C@H](O)CO)[C@H](O)CO
InChIInChI=1S/C20H30O9/c1-10(2)5-6-12-13(23)7-11(3)16(18(12)28-4)20(27)29-19(15(25)9-22)17(26)14(24)8-21/h5,7,14-15,17,19,21-26H,6,8-9H2,1-4H3/t14-,15-,17-,19-/m1/s1
InChIKeyKENUTGGSBUARDW-FXRXJOCMSA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
Aiorsellinate A (CHEBI:224044) is a methoxybenzoic acid (CHEBI:25238)
IUPAC Name 
[(2R,3R,4R,5R)-1,2,4,5,6-pentahydroxyhexan-3-yl] 4-hydroxy-2-methoxy-6-methyl-3-(3-methylbut-2-enyl)benzoate