
 CHEMBL1089515

 29 28  0  0  0  0  0  0  0  0999 V2000
    0.8659    0.2504    0.3719 C   0  0  0  0  0
    0.0789    1.1030    1.3673 C   0  0  0  0  0
   -1.7039    1.0460    1.2393 P   0  0  0  0  0
   -2.2751   -0.3240    1.0525 O   0  0  0  0  0
   -2.3623    1.9959    2.6011 C   0  0  0  0  0
   -3.8742    2.1539    2.5490 C   0  0  0  0  0
   -4.5788    0.9237    3.0477 C   0  0  0  0  0
   -4.1270    0.0723    3.7933 O   0  0  0  0  0
   -5.8713    0.8963    2.6749 O   0  0  0  0  0
   -2.0146    1.9942   -0.0288 O   0  0  0  0  0
    0.8250    0.7427   -1.0814 C   0  0  0  0  0
    1.8416   -0.0517   -1.9219 C   0  0  0  0  0
    3.0368   -0.1508   -1.7044 O   0  0  0  0  0
    1.2918   -0.6667   -2.9936 O   0  0  0  0  0
   -0.5453    0.6322   -1.6561 N   0  0  0  0  0
    1.9117    0.2323    0.7063 H   0  0  0  0  0
    0.5158   -0.7884    0.4232 H   0  0  0  0  0
    0.4142    2.1448    1.3141 H   0  0  0  0  0
    0.3311    0.7496    2.3746 H   0  0  0  0  0
   -1.9020    2.9896    2.5663 H   0  0  0  0  0
   -2.0458    1.5356    3.5434 H   0  0  0  0  0
   -4.1954    2.3560    1.5220 H   0  0  0  0  0
   -4.1832    2.9878    3.1879 H   0  0  0  0  0
   -6.2172    0.0765    3.0864 H   0  0  0  0  0
   -1.6378    1.5885   -0.8558 H   0  0  0  0  0
    1.1224    1.7957   -1.1414 H   0  0  0  0  0
    2.0461   -1.1373   -3.4087 H   0  0  0  0  0
   -0.8354   -0.3523   -1.5563 H   0  0  0  0  0
   -0.4371    0.7200   -2.6766 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>
CHEMBL1089515

>  <PubChem CID>
6348408

>  <Formula>
C7H14NO6P

>  <Molecular Weight>
239.164000

>  <IUPAC Name>
(2S)-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@@H](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)/t5-/m0/s1

>  <InChI Key>
CIOKCIBFBZYLCA-YFKPBYRVSA-N

