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

ChEBI IDCHEBI:66710
ChEBI Namemethyl 4-amino-2-(2,3-dihydroxy-3-methylbutyl)benzoate
Stars
DefinitionA 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.
Last Modified5 November 2012
DownloadsMolfile
FormulaC13H19NO4
Net Charge0
Average Mass253.298
Monoisotopic Mass253.13141
SMILESCOC(=O)c1ccc(N)cc1CC(O)C(C)(C)O
InChIInChI=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
InChIKeyGFEYQRHXVKZFIV-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Xylaria (ncbitaxon:37991) - PubMed (17978529) Strain: BCC 9653
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Role:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
ChEBI Ontology
Outgoing Relation(s)
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 NumbersSources
Reaxys:11246371Reaxys
Citations