CHEBI:60168 - PNCMB

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name PNCMB
ChEBI ID CHEBI:60168
Definition An arylmercury compound consisting of benzylpenicillenic acid conjugated via its mercapto group to 4-carboxyphenylmercury.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
Formula C23H22HgN2O6S
Net Charge 0
Average Mass 655.09000
Monoisotopic Mass 656.09050
InChI InChI=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
InChIKey KJWKVPCQNGYNOT-FFXKMJQXSA-M
SMILES [H]C(N[C@H](C(O)=O)C(C)(C)S[Hg]c1ccc(cc1)C(O)=O)=C1N=C(Cc2ccccc2)OC1=O
Roles Classification
Chemical Role(s): Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
Biological Role(s): 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.
(via benzylpenicillenic acid )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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 Sources
p-chloromercuribenzoate derivative of benzylpenicillenic acid ChEBI
p-chloromercuribenzoate derivative of penicillenic acid ChEBI
Citation Waiting for Citations Type Source
13720937 PubMed citation Europe PMC
Last Modified
26 September 2017