
 MolPort-000-743-361

 29 28  0  0  0  0  0  0  0  0999 V2000
    0.8747    0.6471    0.0478 C   0  0  0  0  0
    0.2537    1.6999    0.9683 C   0  0  0  0  0
   -1.2989    1.2538    1.7222 P   0  0  0  0  0
   -2.3811    1.0065    0.7093 O   0  0  0  0  0
   -1.0497   -0.0984    2.8510 C   0  0  0  0  0
   -0.0498    0.1637    3.9666 C   0  0  0  0  0
    0.1239   -1.0520    4.8320 C   0  0  0  0  0
   -0.4141   -2.1351    4.6876 O   0  0  0  0  0
    0.9873   -0.8313    5.8403 O   0  0  0  0  0
   -1.6660    2.5075    2.6567 O   0  0  0  0  0
    0.2155    0.5177   -1.3281 C   0  0  0  0  0
    1.0422   -0.3438   -2.3390 C   0  0  0  0  0
    2.2880   -0.3040   -2.2524 O   0  0  0  0  0
    0.2543   -1.0308   -3.0662 O   0  0  0  0  0
   -1.1621   -0.0835   -1.2119 N   0  0  0  0  0
   -1.1102   -1.0170   -0.7965 H   0  0  0  0  0
   -1.8959    0.4832   -0.7499 H   0  0  0  0  0
   -1.4096   -0.3031   -2.1962 H   0  0  0  0  0
    1.9245    0.9335   -0.0935 H   0  0  0  0  0
    0.8883   -0.3267    0.5505 H   0  0  0  0  0
    0.1177    2.6346    0.4118 H   0  0  0  0  0
    0.9675    1.9256    1.7681 H   0  0  0  0  0
   -0.7368   -0.9752    2.2711 H   0  0  0  0  0
   -2.0209   -0.3569    3.2903 H   0  0  0  0  0
   -0.3992    0.9933    4.5896 H   0  0  0  0  0
    0.9248    0.4257    3.5444 H   0  0  0  0  0
    1.0358   -1.6837    6.3197 H   0  0  0  0  0
   -2.5873    2.5222    2.9887 H   0  0  0  0  0
    0.0707    1.5039   -1.7836 H   0  0  0  0  0
  1 11  1  0  0  0
  1  2  1  0  0  0
  1 19  1  0  0  0
  1 20  1  0  0  0
  2  3  1  0  0  0
  2 21  1  0  0  0
  2 22  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 23  1  0  0  0
  5 24  1  0  0  0
  6  7  1  0  0  0
  6 25  1  0  0  0
  6 26  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 27  1  0  0  0
 10 28  1  0  0  0
 11 15  1  0  0  0
 11 12  1  0  0  0
 11 29  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 15 18  1  0  0  0
 15 17  1  0  0  0
 15 16  1  0  0  0
M  CHG  2  14  -1  15   1
M  END

>  <Chemical Name>
MolPort-000-743-361

>  <PubChem CID>
44660046

>  <Formula>
C7H14NO6P

>  <Molecular Weight>
239.164000

>  <IUPAC Name>
(2R)-2-azaniumyl-4-[2-carboxyethyl(hydroxy)phosphoryl]butanoate

>  <XlogP>
-4.2

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C(CP(=O)(CCC(=O)O)O)C(C(=O)[O-])[NH3+]

>  <Isomeric SMILES>
C(CP(=O)(CCC(=O)O)O)[C@H](C(=O)[O-])[NH3+]

>  <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-/m1/s1

>  <InChI Key>
CIOKCIBFBZYLCA-RXMQYKEDSA-N

