Marvin  03250822502D          

 17 17  0  0  0  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  0  0  0  0
  1  2  2  0  0  0  0
 10  2  1  0  0  0  0
  7  3  1  0  0  0  0
  1  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  4  2  0  0  0  0
  2  6  1  0  0  0  0
  6  3  2  0  0  0  0
 13  6  1  0  0  0  0
  8  7  1  0  0  0  0
 16  8  1  0  0  0  0
 11 16  2  0  0  0  0
 12 16  1  0  0  0  0
 14 13  2  0  0  0  0
 13 15  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <ID>
CHEBI:18405

> <NAME>
pyridoxal 5'-phosphate

> <DEFINITION>
The monophosphate ester obtained by condensation of phosphoric acid with the primary hydroxy group of pyridoxal.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:234571; CHEBI:45145; CHEBI:358848; CHEBI:8668; CHEBI:14977; CHEBI:26424

> <SYNONYM>
PYRIDOXAL-5'-PHOSPHATE; Pyridoxal phosphate; Pyridoxal 5-phosphate; pyridoxal 5-monophosphoric acid ester; Pyridoxal 5'-phosphate; pyridoxal 5'-(dihydrogen phosphate); PLP; Phosphoric acid mono-(4-formyl-5-hydroxy-6-methyl-pyridin-3-ylmethyl) ester; codecarboxylase; 3-hydroxy-5-(hydroxymethyl)-2-methylisonicotinaldehyde 5-phosphate; 3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]-4-pyridinecarboxaldehyde

> <IUPAC_NAME>
(4-formyl-5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate

> <FORMULA>
C8H10NO6P

> <MASS>
247.14190

> <MONOISOTOPIC_MASS>
247.02457

> <CHARGE>
0

> <SMILES>
[H]C(=O)c1c(COP(O)(O)=O)cnc(C)c1O

> <INCHI>
InChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)

> <INCHIKEY>
NGVDGCNFYWLIFO-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
234749

> <CAS_REGISTRY_NUMBER>
54-47-7

> <GMELIN_REGISTRY_NUMBER>
465416

> <REAXYS_REGISTRY_NUMBER>
234749

> <CHEMIDPLUS>
54-47-7

> <DRUGBANK_ACCESSION>
DB00114

> <KEGG_COMPOUND_ACCESSION>
C00018

> <KNAPSACK_ACCESSION>
C00007503

> <PDBECHEM_ACCESSION>
PLP

> <WIKIPEDIA_ACCESSION>
Pyridoxal_phosphate

> <PUBMED_CITATION>
14651974; 16277678; 18491919; 7284379; 9866693; 6339724

$$$$