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CHEBI:224002 - Aiorsellinate B

ChEBI IDCHEBI:224002
ChEBI NameAiorsellinate B
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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](CO)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C20H30O9/c1-10(2)5-6-12-13(23)7-11(3)16(19(12)28-4)20(27)29-15(9-22)18(26)17(25)14(24)8-21/h5,7,14-15,17-18,21-26H,6,8-9H2,1-4H3/t14-,15-,17-,18-/m1/s1
InChIKeyBZPSXGIOCDLKCR-JOCBIADPSA-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 B (CHEBI:224002) is a methoxybenzoic acid (CHEBI:25238)
IUPAC Name 
[(2R,3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl] 4-hydroxy-2-methoxy-6-methyl-3-(3-methylbut-2-enyl)benzoate