
 l-ascorbic acid

 20 20  0  0  0  0  0  0  0  0999 V2000
    0.0648   -0.1429   -0.4559 C   0  0  0  0  0
    0.1340    1.3887   -0.3963 C   0  0  0  0  0
    0.9276    2.0213   -1.5588 C   0  0  0  0  0
    0.2785    1.9857   -2.8933 C   0  0  0  0  0
   -0.0141    3.2059   -3.3228 C   0  0  0  0  0
    0.4663    4.1440   -2.3001 C   0  0  0  0  0
    0.3776    5.3553   -2.3928 O   0  0  0  0  0
    1.0742    3.4390   -1.3067 O   0  0  0  0  0
   -0.6027    3.5492   -4.5054 O   0  0  0  0  0
    0.0551    0.8167   -3.5730 O   0  0  0  0  0
   -1.2025    1.9177   -0.3378 O   0  0  0  0  0
   -0.9061   -0.5720   -1.4098 O   0  0  0  0  0
    1.0344   -0.5959   -0.6845 H   0  0  0  0  0
   -0.2718   -0.5266    0.5128 H   0  0  0  0  0
    0.6230    1.6837    0.5398 H   0  0  0  0  0
    1.9355    1.5943   -1.6083 H   0  0  0  0  0
   -0.6693    4.5275   -4.4847 H   0  0  0  0  0
   -0.3408    1.0775   -4.4334 H   0  0  0  0  0
   -1.7781    1.2387   -0.7472 H   0  0  0  0  0
   -0.5509   -0.3699   -2.3002 H   0  0  0  0  0
  1 12  1  0  0  0
  1  2  1  0  0  0
  1 13  1  0  0  0
  1 14  1  0  0  0
  2 11  1  0  0  0
  2  3  1  0  0  0
  2 15  1  0  0  0
  3  8  1  0  0  0
  3  4  1  0  0  0
  3 16  1  0  0  0
  4  5  2  0  0  0
  4 10  1  0  0  0
  5  6  1  0  0  0
  5  9  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  9 17  1  0  0  0
 10 18  1  0  0  0
 11 19  1  0  0  0
 12 20  1  0  0  0
M  END

>  <Chemical Name>
l-ascorbic acid

>  <PubChem CID>
54670067

>  <Formula>
C6H8O6

>  <Molecular Weight>
176.124000

>  <IUPAC Name>
(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one

>  <XlogP>
-1.600

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C(C(C1C(=C(C(=O)O1)O)O)O)O

>  <Isomeric SMILES>
C([C@@H]([C@@H]1C(=C(C(=O)O1)O)O)O)O

>  <InChI Std. ID>
InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1

>  <InChI Key>
CIWBSHSKHKDKBQ-JLAZNSOCSA-N

