
 LSP4-2022

 41 41  0  0  0  0  0  0  0  0999 V2000
   -1.1759    0.7173    1.6029 C   0  0  0  0  0
    0.1102    0.5813    2.1364 C   0  0  0  0  0
    0.9324   -0.4806    1.7600 C   0  0  0  0  0
    0.4456   -1.4249    0.8585 C   0  0  0  0  0
   -0.8440   -1.2963    0.3308 C   0  0  0  0  0
   -1.6671   -0.2167    0.6834 C   0  0  0  0  0
   -3.0651   -0.1360    0.1176 C   0  0  0  0  0
   -3.9489   -0.8627    0.9879 O   0  0  0  0  0
   -3.8345    1.4841   -0.1292 P   0  0  0  0  0
   -4.0621    2.2569    1.1359 O   0  0  0  0  0
   -2.9498    2.3141   -1.4343 C   0  0  0  0  0
   -3.4649    3.7027   -1.8109 C   0  0  0  0  0
   -3.3755    4.7505   -0.6939 C   0  0  0  0  0
   -1.9258    4.9414   -0.2265 C   0  0  0  0  0
   -1.2757    4.1706    0.4653 O   0  0  0  0  0
   -1.3353    6.0524   -0.7229 O   0  0  0  0  0
   -3.9328    6.0293   -1.2089 N   0  0  0  0  0
   -5.2573    1.1212   -0.8115 O   0  0  0  0  0
    2.1601   -0.5072    2.3631 O   0  0  0  0  0
    3.1824   -1.2410    1.7039 C   0  0  0  0  0
    3.2125   -2.7296    2.0130 C   0  0  0  0  0
    2.7118   -3.3091    2.9614 O   0  0  0  0  0
    3.8880   -3.4301    1.0746 O   0  0  0  0  0
   -1.7755    1.5642    1.9327 H   0  0  0  0  0
    0.4715    1.3164    2.8525 H   0  0  0  0  0
    1.0251   -2.2919    0.5624 H   0  0  0  0  0
   -1.2095   -2.0638   -0.3500 H   0  0  0  0  0
   -3.0869   -0.6381   -0.8566 H   0  0  0  0  0
   -3.8449   -0.4568    1.8705 H   0  0  0  0  0
   -3.0035    1.6776   -2.3261 H   0  0  0  0  0
   -1.8876    2.3630   -1.1771 H   0  0  0  0  0
   -4.5109    3.6080   -2.1289 H   0  0  0  0  0
   -2.8972    4.0472   -2.6852 H   0  0  0  0  0
   -3.9797    4.4763    0.1727 H   0  0  0  0  0
   -0.4224    6.0085   -0.3677 H   0  0  0  0  0
   -3.2327    6.4337   -1.8370 H   0  0  0  0  0
   -3.9751    6.6877   -0.4294 H   0  0  0  0  0
   -5.8422    0.6228   -0.2030 H   0  0  0  0  0
    4.1380   -0.8346    2.0550 H   0  0  0  0  0
    3.1441   -1.0776    0.6200 H   0  0  0  0  0
    3.8160   -4.3592    1.3818 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  2 25  1  0  0  0
  3  4  2  0  0  0
  3 19  1  0  0  0
  4  5  1  0  0  0
  4 26  1  0  0  0
  5  6  2  0  0  0
  5 27  1  0  0  0
  6  7  1  0  0  0
  7  9  1  0  0  0
  7  8  1  0  0  0
  7 28  1  0  0  0
  8 29  1  0  0  0
  9 18  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 30  1  0  0  0
 11 31  1  0  0  0
 12 13  1  0  0  0
 12 32  1  0  0  0
 12 33  1  0  0  0
 13 17  1  0  0  0
 13 14  1  0  0  0
 13 34  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 35  1  0  0  0
 17 36  1  0  0  0
 17 37  1  0  0  0
 18 38  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 39  1  0  0  0
 20 40  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 41  1  0  0  0
M  END

>  <Chemical Name>
LSP4-2022

>  <PubChem CID>
71041983

>  <Formula>
C13H18NO8P

>  <Molecular Weight>
347.260000

>  <IUPAC Name>
(2S)-2-amino-4-[[[4-(carboxymethoxy)phenyl]-hydroxymethyl]-hydroxyphosphoryl]butanoic acid

>  <XlogP>
-3.8

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
C1=CC(=CC=C1C(O)P(=O)(CCC(C(=O)O)N)O)OCC(=O)O

>  <Isomeric SMILES>
C1=CC(=CC=C1C(O)P(=O)(CC[C@@H](C(=O)O)N)O)OCC(=O)O

>  <InChI Std. ID>
InChI=1S/C13H18NO8P/c14-10(12(17)18)5-6-23(20,21)13(19)8-1-3-9(4-2-8)22-7-11(15)16/h1-4,10,13,19H,5-7,14H2,(H,15,16)(H,17,18)(H,20,21)/t10-,13?/m0/s1

>  <InChI Key>
BGOFVWMHMQISHB-NKUHCKNESA-N

