CHEBI:224044 - Aiorsellinate A

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ChEBI Name Aiorsellinate A
ChEBI ID CHEBI:224044
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C20H30O9
Net Charge 0
Average Mass 414.451
Monoisotopic Mass 414.18898
InChI InChI=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
InChIKey KENUTGGSBUARDW-FXRXJOCMSA-N
SMILES O=C(O[C@@H]([C@H](O)[C@H](O)CO)[C@H](O)CO)C1=C(OC)C(=C(O)C=C1C)CC=C(C)C
Roles Classification
Chemical Role(s): Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
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ChEBI Ontology
Outgoing 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