
 AC1MWWXC

 29 28  0  0  0  0  0  0  0  0999 V2000
    1.0157    0.6825    0.5560 C   0  0  0  0  0
   -0.0379    1.5194    1.2822 C   0  0  0  0  0
   -1.7411    1.0185    1.0755 P   0  0  0  0  0
   -1.9860   -0.4479    1.2442 O   0  0  0  0  0
   -2.7366    2.0955    2.0970 C   0  0  0  0  0
   -4.2271    1.8239    1.9688 C   0  0  0  0  0
   -4.6011    0.5526    2.6750 C   0  0  0  0  0
   -4.1483    0.1572    3.7367 O   0  0  0  0  0
   -5.5950   -0.1107    2.0570 O   0  0  0  0  0
   -2.1038    1.5150   -0.4150 O   0  0  0  0  0
    1.0213    0.8472   -0.9698 C   0  0  0  0  0
    2.2867    0.2142   -1.5646 C   0  0  0  0  0
    2.3416   -0.8245   -2.2044 O   0  0  0  0  0
    3.3931    0.9524   -1.3531 O   0  0  0  0  0
   -0.1844    0.2296   -1.5869 N   0  0  0  0  0
    1.9993    0.9714    0.9487 H   0  0  0  0  0
    0.8871   -0.3756    0.8180 H   0  0  0  0  0
    0.0671    2.5741    1.0046 H   0  0  0  0  0
    0.1761    1.4610    2.3563 H   0  0  0  0  0
   -2.5343    3.1306    1.7999 H   0  0  0  0  0
   -2.4107    1.9958    3.1383 H   0  0  0  0  0
   -4.5002    1.7454    0.9115 H   0  0  0  0  0
   -4.8076    2.6362    2.4177 H   0  0  0  0  0
   -5.7135   -0.9162    2.6021 H   0  0  0  0  0
   -1.5651    1.0116   -1.0835 H   0  0  0  0  0
    1.0234    1.9077   -1.2464 H   0  0  0  0  0
    4.1065    0.4573   -1.8098 H   0  0  0  0  0
   -0.1850   -0.7666   -1.3193 H   0  0  0  0  0
   -0.0162    0.1843   -2.6008 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 15  1  0  0  0
 11 12  1  0  0  0
 11 26  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 27  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
M  END

>  <Chemical Name>
AC1MWWXC

>  <PubChem CID>
3756397

>  <Formula>
C7H14NO6P

>  <Molecular Weight>
239.164000

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

>  <XlogP>
-4.8

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
7

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

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

>  <InChI Std. ID>
InChI=1S/C7H14NO6P/c8-5(7(11)12)1-3-15(13,14)4-2-6(9)10/h5H,1-4,8H2,(H,9,10)(H,11,12)(H,13,14)

>  <InChI Key>
CIOKCIBFBZYLCA-UHFFFAOYSA-N

