
 lipoic acid

 26 26  0  0  0  0  0  0  0  0999 V2000
    2.0385    0.6105   -1.5538 C   0  0  0  0  0
    1.5836    2.0644   -1.6029 C   0  0  0  0  0
    1.0989    2.5232    0.0783 S   0  0  0  0  0
    0.6452    0.6348    0.7337 S   0  0  0  0  0
    0.9889   -0.2402   -0.8282 C   0  0  0  0  0
    1.4824   -1.6761   -0.6107 C   0  0  0  0  0
    0.4267   -2.5984    0.0107 C   0  0  0  0  0
    0.9117   -4.0521    0.0409 C   0  0  0  0  0
   -0.1097   -4.9986    0.6718 C   0  0  0  0  0
   -1.3094   -5.2389   -0.2063 C   0  0  0  0  0
   -1.4695   -4.8856   -1.3612 O   0  0  0  0  0
   -2.2585   -5.9548    0.4288 O   0  0  0  0  0
    2.1847    0.2380   -2.5750 H   0  0  0  0  0
    3.0161    0.5360   -1.0568 H   0  0  0  0  0
    0.7230    2.1829   -2.2693 H   0  0  0  0  0
    2.3845    2.7193   -1.9577 H   0  0  0  0  0
    0.0629   -0.2575   -1.4156 H   0  0  0  0  0
    2.3876   -1.6814    0.0105 H   0  0  0  0  0
    1.7755   -2.0893   -1.5851 H   0  0  0  0  0
   -0.5020   -2.5247   -0.5658 H   0  0  0  0  0
    0.1987   -2.2773    1.0335 H   0  0  0  0  0
    1.8400   -4.1040    0.6232 H   0  0  0  0  0
    1.1530   -4.3844   -0.9761 H   0  0  0  0  0
   -0.4469   -4.5989    1.6343 H   0  0  0  0  0
    0.3668   -5.9704    0.8440 H   0  0  0  0  0
   -2.9702   -6.0522   -0.2378 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 13  1  0  0  0
  1 14  1  0  0  0
  2  3  1  0  0  0
  2 15  1  0  0  0
  2 16  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 17  1  0  0  0
  6  7  1  0  0  0
  6 18  1  0  0  0
  6 19  1  0  0  0
  7  8  1  0  0  0
  7 20  1  0  0  0
  7 21  1  0  0  0
  8  9  1  0  0  0
  8 22  1  0  0  0
  8 23  1  0  0  0
  9 10  1  0  0  0
  9 24  1  0  0  0
  9 25  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 26  1  0  0  0
M  END

>  <Chemical Name>
lipoic acid

>  <PubChem CID>
6112

>  <Formula>
C8H14O2S2

>  <Molecular Weight>
206.318000

>  <IUPAC Name>
5-[(3R)-dithiolan-3-yl]pentanoic acid

>  <XlogP>
1.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CSSC1CCCCC(=O)O

>  <Isomeric SMILES>
C1CSS[C@@H]1CCCCC(=O)O

>  <InChI Std. ID>
InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/t7-/m1/s1

>  <InChI Key>
AGBQKNBQESQNJD-SSDOTTSWSA-N

