
 Ibotenic acid

 17 17  0  0  0  0  0  0  0  0999 V2000
    0.4184    0.2577    0.5831 C   0  0  0  0  0
   -0.3971    0.9561   -0.2087 C   0  0  0  0  0
   -0.9818    0.2343   -1.2451 O   0  0  0  0  0
   -0.5154   -1.0787   -1.0063 N   0  0  0  0  0
    0.4072   -1.0790    0.0051 C   0  0  0  0  0
    1.1178   -1.9994    0.3627 O   0  0  0  0  0
   -0.7292    2.4100   -0.0942 C   0  0  0  0  0
   -0.2266    3.1726   -1.3388 C   0  0  0  0  0
    0.7909    2.9584   -1.9791 O   0  0  0  0  0
   -1.0052    4.2366   -1.6582 O   0  0  0  0  0
   -2.1839    2.6073    0.1072 N   0  0  0  0  0
    0.9969    0.5622    1.4327 H   0  0  0  0  0
   -0.5257   -1.7654   -1.7451 H   0  0  0  0  0
   -0.2139    2.8537    0.7659 H   0  0  0  0  0
   -0.5473    4.6360   -2.4284 H   0  0  0  0  0
   -2.6665    2.2080   -0.6993 H   0  0  0  0  0
   -2.3591    3.6128    0.0299 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  2  0  0  0
  1 12  1  0  0  0
  2  3  1  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 13  1  0  0  0
  5  6  2  0  0  0
  7 11  1  0  0  0
  7  8  1  0  0  0
  7 14  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 15  1  0  0  0
 11 16  1  0  0  0
 11 17  1  0  0  0
M  END

>  <Chemical Name>
Ibotenic acid

>  <PubChem CID>
1233

>  <Formula>
C5H6N2O4

>  <Molecular Weight>
158.113000

>  <IUPAC Name>
2-amino-2-(3-oxo-1,2-oxazol-5-yl)acetic acid

>  <XlogP>
-3.9

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1=C(ONC1=O)C(C(=O)O)N

>  <Isomeric SMILES>
C1=C(ONC1=O)C(C(=O)O)N

>  <InChI Std. ID>
InChI=1S/C5H6N2O4/c6-4(5(9)10)2-1-3(8)7-11-2/h1,4H,6H2,(H,7,8)(H,9,10)

>  <InChI Key>
IRJCBFDCFXCWGO-UHFFFAOYSA-N

