54679076
 OpenBabel05082101102D

 19 19  0  0  1  0  0  0  0  0999 V2000
    5.0298   -0.8189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3548    1.2689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608   -0.5098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0868    2.2689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1330   -2.5789    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.3086   -2.5789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2208   -0.2311    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2208    0.7689    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4118   -0.8189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0868    1.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7208   -1.7699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7208   -1.7699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9782    0.1548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2208    1.3889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2989    0.6863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6974    1.3766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3548    1.8889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6238    2.5789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2 17  1  0  0  0  0
  3  9  1  0  0  0  0
  3 18  1  0  0  0  0
  4 10  1  0  0  0  0
  4 19  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  6  0  0  0
  8  2  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  6  0  0  0
  9 11  2  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
M  CHG  1   5  -1
M  END
>  <PUBCHEM_COMPOUND_CID>
54679076

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
232

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBgOAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAIACAAABgCIAADQCAIAAAAgIAAACABAAEgBFAAAIAACUAAFwAALIQJAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-olate

>  <PUBCHEM_IUPAC_CAS_NAME>
(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-olate

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>)-2-[(1<I>S</I>)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2<I>H</I>-furan-4-olate

>  <PUBCHEM_IUPAC_NAME>
(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-olate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R)-2-[(1S)-1,2-bis(oxidanyl)ethyl]-3-oxidanyl-5-oxidanylidene-2H-furan-4-olate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-keto-2H-furan-4-olate

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

>  <PUBCHEM_IUPAC_INCHIKEY>
CIWBSHSKHKDKBQ-JLAZNSOCSA-M

>  <PUBCHEM_XLOGP3>
-1

>  <PUBCHEM_EXACT_MASS>
175.024263

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H7O6-

>  <PUBCHEM_MOLECULAR_WEIGHT>
175.12

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(C1C(=C(C(=O)O1)[O-])O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C([C@@H]([C@@H]1C(=C(C(=O)O1)[O-])O)O)O

>  <PUBCHEM_CACTVS_TPSA>
110

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
175.024263

>  <PUBCHEM_TOTAL_CHARGE>
-1

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
8  2  5
7  13  6

$$$$
