Marvin  06151015012D          

 20 20  0  0  0  0            999 V2000
   10.4524  -28.0249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7378  -27.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7378  -26.7871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0233  -28.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3089  -27.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5944  -28.0244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8803  -27.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1659  -28.0248    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.5783  -28.7393    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.7534  -27.3103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4514  -28.4372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7369  -28.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7369  -27.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0224  -26.7869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3080  -27.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3080  -28.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0225  -28.4370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5935  -26.7867    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.5939  -25.9622    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.8790  -27.1991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
M  CHG  3   9  -1  18   1  19  -1
M  END
> <ID>
CHEBI:44480

> <NAME>
4-nitrophenyl (4-carboxybutyl)phosphonate

> <DEFINITION>
An organophosphonate oxoanion that is a nitrophenyl phosphonate hapten and transition-state analogue derived from pentanoic acid, with affinity for the germline precursor to catalytic antibody 48G7.

> <STAR>
3

> <SYNONYM>
5-(PARA-NITROPHENYL PHOSPHONATE)-PENTANOIC ACID; 5-(p-nitrophenylphosphonate)pentanoic acid; (5-hydroxy-5-oxo-pentyl)-(4-nitrophenoxy)phosphinate

> <IUPAC_NAME>
4-nitrophenyl (4-carboxybutyl)phosphonate

> <FORMULA>
C11H13NO7P

> <MASS>
302.19720

> <MONOISOTOPIC_MASS>
302.04351

> <CHARGE>
-1

> <SMILES>
OC(=O)CCCCP([O-])(=O)Oc1ccc(cc1)[N+]([O-])=O

> <INCHI>
InChI=1S/C11H14NO7P/c13-11(14)3-1-2-8-20(17,18)19-10-6-4-9(5-7-10)12(15)16/h4-7H,1-3,8H2,(H,13,14)(H,17,18)/p-1

> <INCHIKEY>
XVVZSEXTAACTPS-UHFFFAOYSA-M

> <REAXYS_REGISTRY_NUMBER>
6000961

> <DRUGBANK_ACCESSION>
DB08296

> <PDB_ACCESSION>
1GAF

> <PDBECHEM_ACCESSION>
NPE

> <PUBMED_CITATION>
8599084; 9180069

$$$$