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CHEBI:60168 - PNCMB

ChEBI IDCHEBI:60168
ChEBI NamePNCMB
Stars
DefinitionAn arylmercury compound consisting of benzylpenicillenic acid conjugated via its mercapto group to 4-carboxyphenylmercury.
Last Modified26 September 2017
Submitterzjosephs
DownloadsMolfile
FormulaC23H22HgN2O6S
Net Charge0
Average Mass655.094
Monoisotopic Mass656.09050
SMILES[H]C(N[C@H](C(=O)O)C(C)(C)[S][Hg][c]1ccc(C(=O)O)cc1)=C1N=C(Cc2ccccc2)OC1=O
InChIInChI=1S/C16H18N2O4S.C7H5O2.Hg/c1-16(2,23)13(14(19)20)17-9-11-15(21)22-12(18-11)8-10-6-4-3-5-7-10;8-7(9)6-4-2-1-3-5-6;/h3-7,9,13,17,23H,8H2,1-2H3,(H,19,20);2-5H,(H,8,9);/q;;+1/p-1/t13-;;/m1../s1
InChIKeyKJWKVPCQNGYNOT-FFXKMJQXSA-M
Roles Classification
Chemical Roles:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Biological Role:
allergen  A chemical compound, or part thereof, which causes the onset of an allergic reaction by interacting with any of the molecular pathways involved in an allergy.
ChEBI Ontology
Outgoing Relation(s)
PNCMB (CHEBI:60168) is a arylmercury compound (CHEBI:22648)
PNCMB (CHEBI:60168) is a benzylpenicillenic acid (CHEBI:60209)
PNCMB (CHEBI:60168) is a monocarboxylic acid (CHEBI:25384)
IUPAC Name 
{N-[(2-benzyl-5-oxo-1,3-oxazol-4(5H)-ylidene)methyl]-3-(sulfanyl-κS)-L-valinato}(4-carboxyphenyl)mercury
Synonyms  Source
p-chloromercuribenzoate derivative of penicillenic acidChEBI
p-chloromercuribenzoate derivative of benzylpenicillenic acidChEBI
Citations