10471692
  -OEChem-04232403292D

 43 44  0     1  0  0  0  0  0999 V2000
    4.2690   -0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    3.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.9050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -2.4050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350   -2.4050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4030   -1.4050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350   -1.4050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5369   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264   -0.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249   -1.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -2.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890    0.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905   -0.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791    0.0124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776    0.7027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    4.2150    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 38  1  0  0  0  0
  7 17  2  0  0  0  0
  8 23  1  0  0  0  0
  8 43  1  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 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 17  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 39  1  0  0  0  0
 20 22  2  0  0  0  0
 20 40  1  0  0  0  0
 21 23  2  0  0  0  0
 21 41  1  0  0  0  0
 22 23  1  0  0  0  0
 22 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10471692

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
382

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwPAAAAAAAAAAAAAAAAAAAAAAAAAA0QAAAAAAAAAABAAAAGgAACAAADBSwmAMwDoAABgCIAqBSAAACAAAkIAAIiAEGCMgZNjaCFRKicQAl4BEPmYfI7KzOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(4-hydroxyphenyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-propan-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
1-(4-hydroxyphenyl)-3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-1-propanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(4-hydroxyphenyl)-3-[(2<I>R</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]oxypropan-1-one

> <PUBCHEM_IUPAC_NAME>
1-(4-hydroxyphenyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-1-(4-hydroxyphenyl)propan-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(4-hydroxyphenyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-propan-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H20O8/c16-7-11-12(19)13(20)14(21)15(23-11)22-6-5-10(18)8-1-3-9(17)4-2-8/h1-4,11-17,19-21H,5-7H2/t11-,12-,13+,14-,15-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NPAQHLFPEOMKAL-UXXRCYHCSA-N

> <PUBCHEM_XLOGP3_AA>
-1.1

> <PUBCHEM_EXACT_MASS>
328.11581759

> <PUBCHEM_MOLECULAR_FORMULA>
C15H20O8

> <PUBCHEM_MOLECULAR_WEIGHT>
328.31

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1C(=O)CCOC2C(C(C(C(O2)CO)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1C(=O)CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)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
18  19  8
18  20  8
19  21  8
13  2  5
20  22  8
21  23  8
22  23  8
9  3  5
10  4  6
11  5  6

$$$$
