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ebi-chebi / ChEBI

Chemical Entities of Biological Interest (ChEBI) is a freely available dictionary of molecular entities focused on ‘small’ chemical compounds.
https://www.ebi.ac.uk/chebi
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new terms: acetates #1423

Open muthuvenkat opened 15 years ago

muthuvenkat commented 15 years ago

Hello,

Can the following please be added to ChEBI:

name: acetic acids def: Compounds of the general formula RCC(=O)OH. is_a: ChEBI:25384 ! monocarboxylic acids

Please add “acetates” as an EXACT synonym for acetate esters (CHEBI:47622) and the definition “Esters of acetic acids.”

name: cyanoacetic acid InChI=1/C3H3NO2/c4-2-1-3(5)6/h1H2,(H,5,6)/i1-12,2-12,3-12,4-14,5-16,6-16 is_a: ChEBI:new? ! acetic acids

name: cyanoacetate esters def: Esters of cyanoacetic acid. is_a: ChEBI:47622 ! acetate esters synonym: cyanoacetates

name: α-cyanoacetate esters def: Esters of cyanoacetic acid in which the C bonded to the CN group is substituted. is_a: ChEBI:new? ! cyanoacetate esters synonym: α-cyanoacetates

name: alkyl cyanoacetate esters def: Esters of cyanoacetic acid with the general formula CN-CR2C(=O)OR' where R' is an alkyl group. is_a: CHEBI:new? ! cyanoacetate esters synonym: alkyl cyanoacetates

name: methyl cyanoacetate InChI=1/C4H5NO2/c1-7-4(6)2-3-5/h2H2,1H3/i1-12,2-12,3-12,4-12,5-14,6-16,7-16 is_a: CHEBI:new? ! alkyl cyanoacetate esters

name: arylacetylenes def: Compounds with the general formula R-C≡C-R where at least one of the R groups is an aryl group. is_a: ChEBI:33644 ! acetylenes synonyms: aryl acetylenes, aryl-acetylenes

name: benzylacetamides def: Compounds based on a skeleton with the general formula RNHC=OCH3 where R is a benzyl group. synonyms: N-benzylacetamides, benzyl acetamides, benzyl-acetamides is_a: ChEBI:22160 ! acetamides

Reported by: burchh

muthuvenkat commented 15 years ago

Hello,

Dodgy ChemDraw InChIs again. They should read:

cyanoacetic acid: InChI=1/C3H3NO2/c4-2-1-3(5)6/h1H2,(H,5,6)

methyl cyanoacetate: InChI=1/C4H5NO2/c1-7-4(6)2-3-5/h2H2,1H3

Many thanks, Colin.

Original comment by: batchelorc

muthuvenkat commented 15 years ago

Hi Marcus,

With regards to name acetic acids, which came up at our meeting, I can see that my definition is way too broad. Looking at the different acetic acids in ChEBI (e.g. cyanoacetic acid) I see that you get around this by having a 'has functional parent' relationship, which is better than having a very broad class, so we can just forget this one. I'll tell the masses to tag it up with the parent instead.

As for acetate esters (CHEBI:47622) instead of using "acetic acids” in the definition, can we have "Compounds of the general formula CH3C=OOR where R ≠ H." instead?

I think these are the only two oustanding items on this tracker.

Thanks,

Hilary

Original comment by: burchh