5316728
  -OEChem-09062604242D

 43 44  0     1  0  0  0  0  0999 V2000
    5.1350    0.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.8450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -1.3450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -1.3450    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690   -0.3450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -0.3450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015    0.6299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044    0.6299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2006    0.6801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9976    0.6801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8637    2.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0666    2.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7341    1.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
 13  2  1  1  0  0  0
  2 15  1  0  0  0  0
  9  3  1  1  0  0  0
  3 31  1  0  0  0  0
 10  4  1  6  0  0  0
  4 32  1  0  0  0  0
 11  5  1  6  0  0  0
  5 33  1  0  0  0  0
  6 14  1  0  0  0  0
  6 34  1  0  0  0  0
  7 23  1  0  0  0  0
  7 43  1  0  0  0  0
  8 23  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 12 14  1  1  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 21  1  0  0  0  0
 18 37  1  0  0  0  0
 19 22  1  0  0  0  0
 19 38  1  0  0  0  0
 20 23  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 22  2  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5316728

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
390

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwPAAAAAAAAAAAAAAAAAAAAAAAAAA0QAAAAAAAAAABAAAAGgAACAAADBSwmAMwDoAABgCIAiDSCAACCAAgIAAIiAEGCIgdNjKEMRqieCClwBEPqAfI7KzOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl]propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-[2-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]phenyl]propanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[2-[(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoic acid

> <PUBCHEM_IUPAC_NAME>
3-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[2-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxyphenyl]propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxyphenyl]propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H20O8/c16-7-10-12(19)13(20)14(21)15(23-10)22-9-4-2-1-3-8(9)5-6-11(17)18/h1-4,10,12-16,19-21H,5-7H2,(H,17,18)/t10-,12-,13+,14-,15-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FXEOLMWSBWXMSF-TVKJYDDYSA-N

> <PUBCHEM_XLOGP3>
-0.6

> <PUBCHEM_EXACT_MASS>
328.11581759

> <PUBCHEM_MOLECULAR_FORMULA>
C15H20O8

> <PUBCHEM_MOLECULAR_WEIGHT>
328.31

> <PUBCHEM_SMILES>
C1=CC=C(C(=C1)CCC(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O

> <PUBCHEM_CONNECTIVITY_SMILES>
C1=CC=C(C(=C1)CCC(=O)O)OC2C(C(C(C(O2)CO)O)O)O

> <PUBCHEM_CACTVS_TPSA>
137

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
328.11581759

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
12  14  5
15  16  8
15  18  8
16  19  8
18  21  8
19  22  8
13  2  5
21  22  8
9  3  5
10  4  6
11  5  6

$$$$
