7-demethoxylegonol-2-methylbutanoate (CHEBI:69551)

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ChEBI Name	7-demethoxylegonol-2-methylbutanoate

ChEBI ID	CHEBI:69551

Definition	A fatty acid ester that is egonol-2ʼʼʼ-methyl butanoate in which the methoxy group at position 7 is replaced by a hydrogen. It has been isolated from the fruits of Styrax agrestis and Styrax obassia.

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

Supplier Information	ZINC000015149528

Download	Molfile XML SDF

Formula

C23H24O5

Net Charge

Average Mass

380.43370

Monoisotopic Mass

380.16237

InChI

InChI=1S/C23H24O5/c1-3-15(2)23(24)25-10-4-5-16-6-8-19-18(11-16)13-21(28-19)17-7-9-20-22(12-17)27-14-26-20/h6-9,11-13,15H,3-5,10,14H2,1-2H3/t15-/m0/s1

InChIKey

MBOVWBBJDJPNSN-HNNXBMFYSA-N

SMILES

CC[C@H](C)C(=O)OCCCc1ccc2oc(cc2c1)-c1ccc2OCOc2c1

Metabolite of Species	Details
Styrax agrestis (NCBI:txid153522)	Found in ripe fruit (PO:0007038). Dried, powdered fruits were extracted with ethylacetate. See: PubMed
Styrax obassia (NCBI:txid153542)	See: PubMed

Roles Classification
Biological Role(s):	plant metabolite Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.

ChEBI Ontology
Outgoing	7-demethoxylegonol-2-methylbutanoate (CHEBI:69551) has functional parent egonol-2ʼʼʼ-methyl butanoate (CHEBI:69550) 7-demethoxylegonol-2-methylbutanoate (CHEBI:69551) has parent hydride 1-benzofuran (CHEBI:35260) 7-demethoxylegonol-2-methylbutanoate (CHEBI:69551) has role plant metabolite (CHEBI:76924) 7-demethoxylegonol-2-methylbutanoate (CHEBI:69551) is a 1-benzofurans (CHEBI:38830) 7-demethoxylegonol-2-methylbutanoate (CHEBI:69551) is a benzodioxoles (CHEBI:38298) 7-demethoxylegonol-2-methylbutanoate (CHEBI:69551) is a fatty acid ester (CHEBI:35748)

IUPAC Name

3-[2-(1,3-benzodioxol-5-yl)-1-benzofuran-5-yl]propyl (2S)-2-methylbutanoate

Registry Number	Type	Source
22007789	Reaxys Registry Number	Reaxys

Citation

Last Modified

09 January 2014