
 CHEBI:75204

 22 22  0  0  0  0  0  0  0  0999 V2000
   -0.7642    0.8863    0.0049 C   0  0  0  0  0
    0.6338    0.8466   -0.1399 C   0  0  0  0  0
    1.2783   -0.4012   -0.0832 C   0  0  0  0  0
    0.5400   -1.5681    0.0956 C   0  0  0  0  0
   -0.8416   -1.5269    0.2268 C   0  0  0  0  0
   -1.4832   -0.2958    0.1746 C   0  0  0  0  0
   -2.8408   -0.2823    0.3037 O   0  0  0  0  0
    1.2251   -2.7458    0.1446 O   0  0  0  0  0
    1.4660    2.1033   -0.2558 C   0  0  0  0  0
    0.7440    3.2550   -1.0243 C   0  0  0  0  0
    0.3315    4.1302   -0.1866 O   0  0  0  0  0
    0.7349    3.2179   -2.2717 O   0  0  0  0  0
    1.8032    2.6050    1.1361 N   0  0  0  0  0
    1.0765    3.3511    1.2492 H   0  0  0  0  0
    1.7123    1.9044    1.8688 H   0  0  0  0  0
    2.6913    3.1061    1.1392 H   0  0  0  0  0
   -1.2933    1.8376   -0.0207 H   0  0  0  0  0
    2.3587   -0.4791   -0.1871 H   0  0  0  0  0
   -1.4291   -2.4285    0.3649 H   0  0  0  0  0
   -3.1668    0.6066    0.0782 H   0  0  0  0  0
    0.5814   -3.4747    0.1695 H   0  0  0  0  0
    2.4257    1.8953   -0.7427 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 17  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3 18  1  0  0  0
  4  5  1  0  0  0
  4  8  1  0  0  0
  5  6  2  0  0  0
  5 19  1  0  0  0
  6  7  1  0  0  0
  7 20  1  0  0  0
  8 21  1  0  0  0
  9 13  1  0  0  0
  9 10  1  0  0  0
  9 22  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 13 16  1  0  0  0
 13 15  1  0  0  0
 13 14  1  0  0  0
M  CHG  2  12  -1  13   1
M  END

>  <Chemical Name>
CHEBI:75204

>  <PubChem CID>
71668376

>  <Formula>
C8H9NO4

>  <Molecular Weight>
183.163000

>  <IUPAC Name>
(2S)-2-azaniumyl-2-(3,5-dihydroxyphenyl)acetate

>  <XlogP>
-1.8

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1=C(C=C(C=C1O)O)C(C(=O)[O-])[NH3+]

>  <Isomeric SMILES>
C1=C(C=C(C=C1O)O)[C@@H](C(=O)[O-])[NH3+]

>  <InChI Std. ID>
InChI=1S/C8H9NO4/c9-7(8(12)13)4-1-5(10)3-6(11)2-4/h1-3,7,10-11H,9H2,(H,12,13)/t7-/m0/s1

>  <InChI Key>
HOOWCUZPEFNHDT-ZETCQYMHSA-N

