70673574
  -OEChem-04262417102D

 54 52  0     1  0  0  0  0  0999 V2000
    9.3138    6.5334    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.1798    8.0334    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    7.8138    7.3994    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    6.4798    5.7328    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    8.9478    3.4946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3655    2.7901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4478    6.0334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1789    0.9630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6877    4.7546    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.2078    4.7546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1798    7.0334    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.8138    7.3994    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.8138    5.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    0.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    8.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9478    3.4946    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3600    2.6856    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6388    4.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7667    1.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4478    5.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2568    4.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    5.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    5.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    7.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3337    2.7372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9956    2.1840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1974    1.3260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2807    2.1187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.2885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4311    0.3966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1951    3.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3291    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1951    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1951    6.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    6.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    8.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  1 13  2  0  0  0  0
  5 17  1  0  0  0  0
  5 22  1  0  0  0  0
 18  6  1  6  0  0  0
  6 41  1  0  0  0  0
  7 21  1  0  0  0  0
  8 20  1  0  0  0  0
  8 42  1  0  0  0  0
  9 19  1  0  0  0  0
 10 22  2  0  0  0  0
 14 29  1  0  0  0  0
 14 52  1  0  0  0  0
 15 30  1  0  0  0  0
 15 53  1  0  0  0  0
 16 36  1  0  0  0  0
 16 54  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 37  1  1  0  0  0
 18 20  1  0  0  0  0
 18 38  1  0  0  0  0
 19 21  2  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 22  1  0  0  0  0
 23 25  1  0  0  0  0
 23 27  2  0  0  0  0
 23 28  1  0  0  0  0
 24 26  1  0  0  0  0
 24 31  2  0  0  0  0
 24 32  1  0  0  0  0
 25 26  2  0  0  0  0
 25 43  1  0  0  0  0
 26 44  1  0  0  0  0
 27 30  1  0  0  0  0
 27 45  1  0  0  0  0
 28 29  2  0  0  0  0
 28 46  1  0  0  0  0
 29 33  1  0  0  0  0
 30 33  2  0  0  0  0
 31 34  1  0  0  0  0
 31 47  1  0  0  0  0
 32 35  2  0  0  0  0
 32 48  1  0  0  0  0
 33 49  1  0  0  0  0
 34 36  2  0  0  0  0
 34 50  1  0  0  0  0
 35 36  1  0  0  0  0
 35 51  1  0  0  0  0
M  CHG  6   2   1   3   1   4   1   9  -1  11  -1  12  -1
M  END
> <PUBCHEM_COMPOUND_CID>
70673574

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
603

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PDIAAAAAAAAAAAAAAAAAAQAAAAAwYAAAAAAAAAABQAAAGgAACCAADBSgmAIwDoAABxCIQiDSCIICAAAgIAAIiABGCMgJNyKCMRKCcAAlwBULuQfA4BQOIAABCAAAAABAAAIQAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
trisodium;[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-oxido-5-oxo-2H-furan-4-yl] phosphate;5-[(E)-2-(4-hydroxyphenyl)vinyl]benzene-1,3-diol

> <PUBCHEM_IUPAC_CAS_NAME>
trisodium;[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-oxido-5-oxo-2H-furan-4-yl] phosphate;5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
trisodium;[(2<I>R</I>)-2-[(1<I>S</I>)-1,2-dihydroxyethyl]-3-oxido-5-oxo-2<I>H</I>-furan-4-yl] phosphate;5-[(<I>E</I>)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol

> <PUBCHEM_IUPAC_NAME>
trisodium;[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-oxido-5-oxo-2H-furan-4-yl] phosphate;5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
trisodium;[(2R)-2-[(1S)-1,2-bis(oxidanyl)ethyl]-3-oxidanidyl-5-oxidanylidene-2H-furan-4-yl] phosphate;5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
trisodium;[(2R)-2-[(1S)-1,2-dihydroxyethyl]-5-keto-3-oxido-2H-furan-4-yl] phosphate;5-[(E)-2-(4-hydroxyphenyl)vinyl]resorcinol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H12O3.C6H9O9P.3Na/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11;7-1-2(8)4-3(9)5(6(10)14-4)15-16(11,12)13;;;/h1-9,15-17H;2,4,7-9H,1H2,(H2,11,12,13);;;/q;;3*+1/p-3/b2-1+;;;;/t;2-,4+;;;/m.0.../s1

> <PUBCHEM_IUPAC_INCHIKEY>
KQZQRUCOHFBNGU-FPFUXHANSA-K

> <PUBCHEM_EXACT_MASS>
550.02289585

> <PUBCHEM_MOLECULAR_FORMULA>
C20H18Na3O12P

> <PUBCHEM_MOLECULAR_WEIGHT>
550.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1C=CC2=CC(=CC(=C2)O)O)O.C(C(C1C(=C(C(=O)O1)OP(=O)([O-])[O-])[O-])O)O.[Na+].[Na+].[Na+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1/C=C/C2=CC(=CC(=C2)O)O)O.C([C@@H]([C@@H]1C(=C(C(=O)O1)OP(=O)([O-])[O-])[O-])O)O.[Na+].[Na+].[Na+]

> <PUBCHEM_CACTVS_TPSA>
223

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
550.02289585

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
5

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
17  37  5
23  27  8
23  28  8
24  31  8
24  32  8
27  30  8
28  29  8
29  33  8
30  33  8
31  34  8
32  35  8
34  36  8
35  36  8
18  6  6

$$$$