
 CID 46197879

 27 26  0  0  0  0  0  0  0  0999 V2000
    0.7629   -0.1948    0.3761 C   0  0  0  0  0
   -0.0303    0.6773    1.3495 C   0  0  0  0  0
   -1.7694    0.2504    1.4106 P   0  0  0  0  0
   -2.0478   -1.1836    1.7510 O   0  0  0  0  0
   -2.5679    1.4376    2.4888 C   0  0  0  0  0
   -4.0583    1.1527    2.4858 C   0  0  0  0  0
   -4.7757    1.1311    1.4980 O   0  0  0  0  0
   -4.5488    0.8639    3.7098 O   0  0  0  0  0
   -1.9679    1.3523    3.7823 O   0  0  0  0  0
   -2.2947    0.6106   -0.0758 O   0  0  0  0  0
    2.2569    0.1316    0.2851 C   0  0  0  0  0
    2.5019    1.5467   -0.2512 C   0  0  0  0  0
    3.0489    2.4617    0.3463 O   0  0  0  0  0
    2.0611    1.7224   -1.5114 O   0  0  0  0  0
    2.9254   -0.0442    1.5941 N   0  0  0  0  0
    0.6397   -1.2459    0.6665 H   0  0  0  0  0
    0.3099   -0.1067   -0.6192 H   0  0  0  0  0
    0.0582    1.7337    1.0741 H   0  0  0  0  0
    0.3696    0.5714    2.3633 H   0  0  0  0  0
   -2.4160    2.4587    2.1295 H   0  0  0  0  0
   -5.4980    0.6581    3.5634 H   0  0  0  0  0
   -2.3867    0.5867    4.2254 H   0  0  0  0  0
   -3.2391    0.3838   -0.2254 H   0  0  0  0  0
    2.7343   -0.5638   -0.4156 H   0  0  0  0  0
    2.2940    2.6503   -1.7242 H   0  0  0  0  0
    2.6509    0.7282    2.2055 H   0  0  0  0  0
    3.9286    0.0990    1.4603 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  9  1  0  0  0
  5  6  1  0  0  0
  5 20  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8 21  1  0  0  0
  9 22  1  0  0  0
 10 23  1  0  0  0
 11 15  1  0  0  0
 11 12  1  0  0  0
 11 24  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 25  1  0  0  0
 15 26  1  0  0  0
 15 27  1  0  0  0
M  END

>  <Chemical Name>
CID 46197879

>  <PubChem CID>
46197879

>  <Formula>
C6H12NO7P

>  <Molecular Weight>
241.136000

>  <IUPAC Name>
(2S)-2-amino-4-[[carboxy(hydroxy)methyl]-hydroxyphosphoryl]butanoic acid

>  <XlogP>
-5.3

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
8

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

>  <Isomeric SMILES>
C(CP(=O)(C(C(=O)O)O)O)[C@@H](C(=O)O)N

>  <InChI Std. ID>
InChI=1S/C6H12NO7P/c7-3(4(8)9)1-2-15(13,14)6(12)5(10)11/h3,6,12H,1-2,7H2,(H,8,9)(H,10,11)(H,13,14)/t3-,6?/m0/s1

>  <InChI Key>
SOZDQFDBWAJREO-FWRGRRDFSA-N

