
 L-Homocysteic acid

 20 19  0  0  0  0  0  0  0  0999 V2000
    1.6651    0.3085    0.5638 C   0  0  0  0  0
    1.9573    1.4056    1.5877 C   0  0  0  0  0
    2.7741    0.7803    3.0492 S   0  0  0  0  0
    1.8857   -0.1191    3.7509 O   0  0  0  0  0
    4.1492    0.4400    2.7709 O   0  0  0  0  0
    2.7707    2.1460    3.9095 O   0  0  0  0  0
    2.9097   -0.2583   -0.1300 C   0  0  0  0  0
    2.5198   -1.3380   -1.1495 C   0  0  0  0  0
    2.7457   -1.3131   -2.3502 O   0  0  0  0  0
    1.8959   -2.3932   -0.5928 O   0  0  0  0  0
    3.6348    0.8355   -0.8133 N   0  0  0  0  0
    1.1147   -0.5049    1.0529 H   0  0  0  0  0
    0.9843    0.7165   -0.1954 H   0  0  0  0  0
    1.0101    1.8378    1.9285 H   0  0  0  0  0
    2.5737    2.2095    1.1759 H   0  0  0  0  0
    2.4051    1.9424    4.7972 H   0  0  0  0  0
    3.5891   -0.7293    0.5859 H   0  0  0  0  0
    1.7397   -3.0065   -1.3417 H   0  0  0  0  0
    3.1311    1.0667   -1.6747 H   0  0  0  0  0
    4.5256    0.4601   -1.1498 H   0  0  0  0  0
  1  7  1  0  0  0
  1  2  1  0  0  0
  1 12  1  0  0  0
  1 13  1  0  0  0
  2  3  1  0  0  0
  2 14  1  0  0  0
  2 15  1  0  0  0
  3  6  1  0  0  0
  3  5  2  0  0  0
  3  4  2  0  0  0
  6 16  1  0  0  0
  7 11  1  0  0  0
  7  8  1  0  0  0
  7 17  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 18  1  0  0  0
 11 19  1  0  0  0
 11 20  1  0  0  0
M  END

>  <Chemical Name>
L-Homocysteic acid

>  <PubChem CID>
177491

>  <Formula>
C4H9NO5S

>  <Molecular Weight>
183.178000

>  <IUPAC Name>
(2S)-2-amino-4-sulfobutanoic acid

>  <XlogP>
-3.600

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

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

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

>  <InChI Std. ID>
InChI=1S/C4H9NO5S/c5-3(4(6)7)1-2-11(8,9)10/h3H,1-2,5H2,(H,6,7)(H,8,9,10)/t3-/m0/s1

>  <InChI Key>
VBOQYPQEPHKASR-VKHMYHEASA-N

