methyl 4-amino-2-(2,3-dihydroxy-3-methylbutyl)benzoate (CHEBI:66710)

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ChEBI Name	methyl 4-amino-2-(2,3-dihydroxy-3-methylbutyl)benzoate

ChEBI ID	CHEBI:66710

Definition	A benzoate ester that is methyl 4-aminobenzoate substituted by a 2,3-dihydroxy-3-methylbutyl group at position 2. It is isolated from the wood-decayed fungus Xylaria sp.BCC9653 and exhibits potent cytotoxicity against African green monkey kidney fibroblast (Vero) cells.

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

Supplier Information

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Formula

C13H19NO4

Net Charge

Average Mass

253.29430

Monoisotopic Mass

253.13141

InChI

InChI=1S/C13H19NO4/c1-13(2,17)11(15)7-8-6-9(14)4-5-10(8)12(16)18-3/h4-6,11,15,17H,7,14H2,1-3H3

InChIKey

GFEYQRHXVKZFIV-UHFFFAOYSA-N

SMILES

COC(=O)c1ccc(N)cc1CC(O)C(C)(C)O

Metabolite of Species	Details
Xylaria (NCBI:txid37991)	of strain BCC 9653 See: PubMed

Roles Classification
Chemical Role(s):	Bronsted base A molecular entity capable of accepting a hydron from a donor (Bronsted acid). (via organic amino compound )

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

ChEBI Ontology
Outgoing	methyl 4-amino-2-(2,3-dihydroxy-3-methylbutyl)benzoate (CHEBI:66710) has role metabolite (CHEBI:25212) methyl 4-amino-2-(2,3-dihydroxy-3-methylbutyl)benzoate (CHEBI:66710) is a aromatic amine (CHEBI:33860) methyl 4-amino-2-(2,3-dihydroxy-3-methylbutyl)benzoate (CHEBI:66710) is a benzoate ester (CHEBI:36054) methyl 4-amino-2-(2,3-dihydroxy-3-methylbutyl)benzoate (CHEBI:66710) is a diol (CHEBI:23824) methyl 4-amino-2-(2,3-dihydroxy-3-methylbutyl)benzoate (CHEBI:66710) is a primary amino compound (CHEBI:50994) methyl 4-amino-2-(2,3-dihydroxy-3-methylbutyl)benzoate (CHEBI:66710) is a secondary alcohol (CHEBI:35681) methyl 4-amino-2-(2,3-dihydroxy-3-methylbutyl)benzoate (CHEBI:66710) is a tertiary alcohol (CHEBI:26878)

IUPAC Name

methyl 4-amino-2-(2,3-dihydroxy-3-methylbutyl)benzoate

Registry Number	Type	Source
11246371	Reaxys Registry Number	Reaxys

Citation	Type	Source
17978529	PubMed citation	Europe PMC

Last Modified

05 November 2012