7-butyl-6,8-dihydroxy-3(R)-pentylisochroman-1-one (CHEBI:219440)

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.

ChEBI Name	7-butyl-6,8-dihydroxy-3(R)-pentylisochroman-1-one

ChEBI ID	CHEBI:219440

Stars	This entity has been manually annotated by a third party.

Submitter	MetaboLights

Supplier Information

Download	Molfile XML SDF

Formula

C18H26O4

Net Charge

Average Mass

306.402

Monoisotopic Mass

306.18311

InChI

InChI=1S/C18H26O4/c1-3-5-7-8-13-10-12-11-15(19)14(9-6-4-2)17(20)16(12)18(21)22-13/h11,13,19-20H,3-10H2,1-2H3/t13-/m1/s1

InChIKey

UKZZACSDAMLDLW-CYBMUJFWSA-N

SMILES

O=C1O[C@@H](CC=2C1=C(O)C(=C(O)C2)CCCC)CCCCC

Metabolite of Species	Details
Geotrichumspecies (NCBI:txid1907943)	See: PubMed

Roles Classification
Chemical Role(s):	Bronsted acid A molecular entity capable of donating a hydron to an acceptor (Bronsted base). (via oxoacid )

ChEBI Ontology
Outgoing	7-butyl-6,8-dihydroxy-3(R)-pentylisochroman-1-one (CHEBI:219440) is a hydroxybenzoic acid (CHEBI:24676)

IUPAC Name

(3R)-7-butyl-6,8-dihydroxy-3-pentyl-3,4-dihydroisochromen-1-one