Marvin  07151014172D          

 21 21  0  0  1  0            999 V2000
   18.8632   -3.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1487   -4.3774    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.5777   -4.3774    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   18.8632   -3.1399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1487   -5.2024    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   17.4342   -3.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7197   -6.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7197   -7.6773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1487   -6.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4342   -8.0898    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   18.1487   -7.6773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4342   -6.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8630   -6.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5777   -6.8523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0053   -8.0898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0053   -6.4398    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   17.4342   -5.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2921   -6.4398    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   21.0250   -6.8155    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   20.2921   -5.6148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5057   -7.2183    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  2  0  0  0  0
  3  1  1  0  0  0  0
  2  6  1  0  0  0  0
  2  5  1  6  0  0  0
 16  7  1  0  0  0  0
  8  7  2  0  0  0  0
 15  8  1  0  0  0  0
 13  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 10  2  0  0  0  0
  7 12  1  0  0  0  0
 12  9  2  0  0  0  0
 17 12  1  0  0  0  0
 14 13  1  0  0  0  0
  5 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
M  CHG  6   3  -1   5   1  10   1  16  -1  19  -1  21  -1
M  END
> <ID>
CHEBI:59762

> <NAME>
N-(5'-phosphonatopyridoxyl)-D-alaninate(2-)

> <DEFINITION>
An 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.

> <STAR>
3

> <SYNONYM>
PPL-D-alanine(1-); PPL-D-alanine anion; PPL-D-alanine; N-(5'-phosphonatopyridoxyl)-D-alaninate dianion

> <IUPAC_NAME>
(2R)-2-[({2-methyl-3-oxido-5-[(phosphonatooxy)methyl]pyridinium-4-yl}methyl)azaniumyl]propanoate

> <FORMULA>
C11H15N2O7P

> <MASS>
318.21980

> <MONOISOTOPIC_MASS>
318.06278

> <CHARGE>
-2

> <SMILES>
C[C@@H]([NH2+]Cc1c(COP([O-])([O-])=O)c[nH+]c(C)c1[O-])C([O-])=O

> <INCHI>
InChI=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

> <INCHIKEY>
WACJCHFWJNNBPR-SSDOTTSWSA-L

> <PUBMED_CITATION>
16790434

$$$$