EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:59762 - N-(5'-phosphonatopyridoxyl)-D-alaninate(2−)

Default Structure
ChEBI IDCHEBI:59762
ChEBI NameN-(5'-phosphonatopyridoxyl)-D-alaninate(2−)
Stars
ASCII NameN-(5'-phosphonatopyridoxyl)-D-alaninate(2-)
DefinitionAn organophosphate oxoanion that is the dianion of N-(5'-phosphopyridoxyl)-D-alanine having anionic carboxy, hydroxy and phosphate groups with the secondary amino group and pyridine nitrogen protonated.
Last Modified28 April 2017
SubmitterSteve
DownloadsMolfile
FormulaC11H15N2O7P
Net Charge-2
Average Mass318.222
Monoisotopic Mass318.06278
SMILESCc1[nH+]cc(COP(=O)([O-])[O-])c(C[NH2+][C@H](C)C(=O)[O-])c1[O-]
InChIInChI=1S/C11H17N2O7P/c1-6-10(14)9(4-13-7(2)11(15)16)8(3-12-6)5-20-21(17,18)19/h3,7,13-14H,4-5H2,1-2H3,(H,15,16)(H2,17,18,19)/p-2/t7-/m1/s1
InChIKeyWACJCHFWJNNBPR-SSDOTTSWSA-L
Roles Classification
Biological Roles:
epitope  The biological role played by a material entity when bound by a receptor of the adaptive immune system. Specific site on an antigen to which an antibody binds.
antigen  Any substance that stimulates an immune response in the body, such as through antibody production or by presentation to a T-cell receptor after binding to a major histocompability complex (MHC).
ChEBI Ontology
Outgoing Relation(s)
N-(5'-phosphonatopyridoxyl)-D-alaninate(2−) (CHEBI:59762) has role antigen (CHEBI:59132)
N-(5'-phosphonatopyridoxyl)-D-alaninate(2−) (CHEBI:59762) has role epitope (CHEBI:53000)
N-(5'-phosphonatopyridoxyl)-D-alaninate(2−) (CHEBI:59762) is a organophosphate oxoanion (CHEBI:58945)
N-(5'-phosphonatopyridoxyl)-D-alaninate(2−) (CHEBI:59762) is conjugate base of N-(5'-phosphopyridoxyl)-D-alanine (CHEBI:44743)
Incoming Relation(s)
N-(5'-phosphopyridoxyl)-D-alanine (CHEBI:44743) is conjugate acid of N-(5'-phosphonatopyridoxyl)-D-alaninate(2−) (CHEBI:59762)
IUPAC Name 
(2R)-2-[({2-methyl-3-oxido-5-[(phosphonatooxy)methyl]pyridinium-4-yl}methyl)azaniumyl]propanoate
Synonyms  Source
N-(5'-phosphonatopyridoxyl)-D-alaninate dianionChEBI
PPL-D-alanineChEBI
PPL-D-alanine(1−)ChEBI
PPL-D-alanine anionChEBI
Citations