
 BDBM50314796

 27 26  0  0  0  0  0  0  0  0999 V2000
    0.8406    0.8091   -1.6371 C   0  0  0  0  0
    0.0173    0.8074   -0.3575 C   0  0  0  0  0
   -1.7267    1.0384   -0.6717 P   0  0  0  0  0
   -2.3558   -0.0190   -1.5224 O   0  0  0  0  0
   -2.5347    1.2870    0.9041 C   0  0  0  0  0
   -4.0549    1.1902    0.8651 C   0  0  0  0  0
   -4.6836    2.2977    0.0639 C   0  0  0  0  0
   -4.1896    2.8910   -0.8811 O   0  0  0  0  0
   -5.9280    2.5878    0.4844 O   0  0  0  0  0
   -1.7662    2.4879   -1.3732 O   0  0  0  0  0
    2.3108    0.7340   -1.3240 C   0  0  0  0  0
    3.0284    1.7937   -1.1024 N   0  0  0  0  0
    2.9300   -0.6624   -1.2471 C   0  0  0  0  0
    2.5684   -1.5993   -1.9299 O   0  0  0  0  0
    3.8830   -0.7647   -0.3179 O   0  0  0  0  0
    0.5462   -0.0237   -2.2827 H   0  0  0  0  0
    0.6532    1.7273   -2.2046 H   0  0  0  0  0
    0.3636    1.6032    0.3127 H   0  0  0  0  0
    0.1626   -0.1363    0.1805 H   0  0  0  0  0
   -2.2223    2.2513    1.3203 H   0  0  0  0  0
   -2.1671    0.5118    1.5869 H   0  0  0  0  0
   -4.4316    1.2481    1.8930 H   0  0  0  0  0
   -4.3730    0.2365    0.4321 H   0  0  0  0  0
   -6.2469    3.2918   -0.1191 H   0  0  0  0  0
   -2.6879    2.7928   -1.5713 H   0  0  0  0  0
    2.4580    2.6415   -1.1928 H   0  0  0  0  0
    4.2227   -1.6768   -0.4080 H   0  0  0  0  0
  1 11  1  0  0  0
  1  2  1  0  0  0
  1 16  1  0  0  0
  1 17  1  0  0  0
  2  3  1  0  0  0
  2 18  1  0  0  0
  2 19  1  0  0  0
  3 10  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  1  0  0  0
  5 20  1  0  0  0
  5 21  1  0  0  0
  6  7  1  0  0  0
  6 22  1  0  0  0
  6 23  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 24  1  0  0  0
 10 25  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 12 26  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 27  1  0  0  0
M  END

>  <Chemical Name>
BDBM50314796

>  <PubChem CID>
91937082

>  <Formula>
C7H12NO6P

>  <Molecular Weight>
237.148000

>  <IUPAC Name>
4-[2-carboxyethyl(hydroxy)phosphoryl]-2-iminobutanoic acid

>  <XlogP>
-2.1

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C(CP(=O)(CCC(=O)O)O)C(=N)C(=O)O

>  <Isomeric SMILES>
C(CP(=O)(CCC(=O)O)O)C(=N)C(=O)O

>  <InChI Std. ID>
InChI=1S/C7H12NO6P/c8-5(7(11)12)1-3-15(13,14)4-2-6(9)10/h8H,1-4H2,(H,9,10)(H,11,12)(H,13,14)

>  <InChI Key>
QOVGSZPMPTXZHL-UHFFFAOYSA-N

