54695720
  -OEChem-04192423522D

 41 40  0     1  0  0  0  0  0999 V2000
    6.2713    0.0389    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
    3.8226    1.8753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6374   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2713    1.0389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1374   -0.4611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0270   -0.5151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1054   -0.7617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5896    0.5141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5916   -2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0439    3.2025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3773   -1.7399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9159    3.6549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496   -3.8090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4918    1.1321    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9464   -2.0489    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2839    0.1540    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8974   -1.7399    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4053    1.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1374   -1.4611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3328   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6406   -2.4090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3008    2.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3284   -2.0489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3226    2.7413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6374   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6707    0.9121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5474   -2.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8735    0.3456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4871   -1.5483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8442   -0.5367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6239   -0.7025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1520   -2.7907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9317   -2.9564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8083    1.3489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6743   -0.1511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8981   -1.1216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6950   -0.5702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0524   -2.5149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9150    3.8090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9165   -2.1548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 14  1  0  0  0  0
  2 24  1  0  0  0  0
  3 15  1  0  0  0  0
  3 25  1  0  0  0  0
  4 18  1  0  0  0  0
  4 34  1  0  0  0  0
  5 19  1  0  0  0  0
  5 35  1  0  0  0  0
 16  6  1  1  0  0  0
  6 36  1  0  0  0  0
 17  7  1  1  0  0  0
  7 37  1  0  0  0  0
  8 20  1  0  0  0  0
  8 38  1  0  0  0  0
  9 21  1  0  0  0  0
  9 39  1  0  0  0  0
 10 22  1  0  0  0  0
 10 40  1  0  0  0  0
 11 23  1  0  0  0  0
 11 41  1  0  0  0  0
 12 24  2  0  0  0  0
 13 25  2  0  0  0  0
 14 16  1  0  0  0  0
 14 18  1  0  0  0  0
 14 26  1  6  0  0  0
 15 17  1  0  0  0  0
 15 19  1  0  0  0  0
 15 27  1  6  0  0  0
 16 20  1  0  0  0  0
 16 28  1  0  0  0  0
 17 21  1  0  0  0  0
 17 29  1  0  0  0  0
 18 22  2  0  0  0  0
 19 23  2  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54695720

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
520

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
8

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwPAAAAAAgAAAAAAAAAAAAAQIAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAIACAAABgCIAADQCAIAAAAgIAAACABAAEgBFAAAIAACUAAFwAALIQJAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>)-2-[(1<I>S</I>)-1,2-dihydroxyethyl]-3,4-dihydroxy-2<I>H</I>-furan-5-one;iron

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/2C6H8O6.Fe/c2*7-1-2(8)5-3(9)4(10)6(11)12-5;/h2*2,5,7-10H,1H2;/t2*2-,5+;/m00./s1

> <PUBCHEM_IUPAC_INCHIKEY>
GQJQZLWMRNMXBP-ZZMNMWMASA-N

> <PUBCHEM_EXACT_MASS>
407.999111

> <PUBCHEM_MOLECULAR_FORMULA>
C12H16FeO12

> <PUBCHEM_MOLECULAR_WEIGHT>
408.09

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

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

> <PUBCHEM_CACTVS_TPSA>
214

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
407.999111

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
36

> <PUBCHEM_NONSTANDARDBOND>
1  4  6
1  5  6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  26  6
15  27  6
16  6  5
17  7  5

$$$$