arugosin A (hydroxy-aldehyde form) (CHEBI:64439)

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ChEBI Name	arugosin A (hydroxy-aldehyde form)

ChEBI ID	CHEBI:64439

Definition	A member of the class of benzophenones that is benzophenone in which one of the phenyl groups is substituted by a 3,3-dimethylallyl group at position 3 and by hydroxy groups at positions 2 and 6, while the other is substituted by a formyl group at position 2, a 3,3-dimethylallyloxy group at position 3, a methyl group at position 4, and a hydroxy group at position 6.

Stars	This entity has been manually annotated by the ChEBI Team.

Supplier Information

Download	Molfile XML SDF

Formula

C25H28O6

Net Charge

Average Mass

424.48620

Monoisotopic Mass

424.18859

InChI

InChI=1S/C25H28O6/c1-14(2)6-7-17-8-9-19(27)22(23(17)29)24(30)21-18(13-26)25(16(5)12-20(21)28)31-11-10-15(3)4/h6,8-10,12-13,27-29H,7,11H2,1-5H3

InChIKey

QWHCHTQFNUBXEK-UHFFFAOYSA-N

SMILES

CC(C)=CCOc1c(C)cc(O)c(C(=O)c2c(O)ccc(CC=C(C)C)c2O)c1C=O

Roles Classification
Biological Role(s):	metabolite Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites. (via arugosin )

ChEBI Ontology
Outgoing	arugosin A (hydroxy-aldehyde form) (CHEBI:64439) is a aldehyde (CHEBI:17478) arugosin A (hydroxy-aldehyde form) (CHEBI:64439) is a arugosin A (CHEBI:64440) arugosin A (hydroxy-aldehyde form) (CHEBI:64439) is a benzophenones (CHEBI:22726) arugosin A (hydroxy-aldehyde form) (CHEBI:64439) is a phenols (CHEBI:33853) arugosin A (hydroxy-aldehyde form) (CHEBI:64439) is a resorcinols (CHEBI:33572) arugosin A (hydroxy-aldehyde form) (CHEBI:64439) is tautomer of arugosin A (lactol form) (CHEBI:64435)

Incoming	arugosin A (lactol form) (CHEBI:64435) is tautomer of arugosin A (hydroxy-aldehyde form) (CHEBI:64439)

IUPAC Name

2-[2,6-dihydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-3-hydroxy-5-methyl-6-[(3-methylbut-2-en-1-yl)oxy]benzaldehyde

Synonym	Source
arugosin A (ring-opened form)	ChEBI

Last Modified

30 April 2012

General Comment
2012-04-30	NMR data show that in methanol, arugosin A exists in equilibrium between the ring-opened and lactol forms, whereas in dimethyl sulfoxide, the equilibrium is shifted completely to the ring-opened (hydroxy-aldehyde) form.