10088114
  -OEChem-04282423452D

 39 40  0     1  0  0  0  0  0999 V2000
    5.1350   -0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.9050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -2.4050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -2.4050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690   -1.4050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -1.4050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -0.4301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -0.4301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    1.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
 15  2  1  1  0  0  0
  2 17  1  0  0  0  0
 11  3  1  1  0  0  0
  3 31  1  0  0  0  0
 12  4  1  6  0  0  0
  4 32  1  0  0  0  0
 13  5  1  6  0  0  0
  5 33  1  0  0  0  0
  6 16  1  0  0  0  0
  6 34  1  0  0  0  0
  7 18  1  0  0  0  0
  7 37  1  0  0  0  0
  8 19  1  0  0  0  0
  8 38  1  0  0  0  0
  9 23  1  0  0  0  0
  9 39  1  0  0  0  0
 10 23  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 24  1  0  0  0  0
 12 14  1  0  0  0  0
 12 25  1  0  0  0  0
 13 15  1  0  0  0  0
 13 26  1  0  0  0  0
 14 16  1  1  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 20 35  1  0  0  0  0
 21 22  1  0  0  0  0
 21 36  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10088114

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
406

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
7

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwPAAAAAAAAAAAAAAAAAAAAAAAAAA0QAAAAAAAAAABAAAAGgAACAAADBSwmAMwDoAABgCIAiDSCAACCAAkIAAAiAEGiMgdNzKGNRqieSOlwBUPuYfK7DzOIAABCAAAQABAAAIQAACAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
3,5-dihydroxy-4-[(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]oxybenzoic acid

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H16O10/c14-3-7-8(17)9(18)10(19)13(22-7)23-11-5(15)1-4(12(20)21)2-6(11)16/h1-2,7-10,13-19H,3H2,(H,20,21)/t7-,8-,9+,10-,13+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
YPSNWSNUXIIKHO-YANYRWCTSA-N

> <PUBCHEM_XLOGP3>
-1.7

> <PUBCHEM_EXACT_MASS>
332.07434670

> <PUBCHEM_MOLECULAR_FORMULA>
C13H16O10

> <PUBCHEM_MOLECULAR_WEIGHT>
332.26

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=C(C=C(C(=C1O)OC2C(C(C(C(O2)CO)O)O)O)O)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=C(C=C(C(=C1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
177

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
332.07434670

> <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>
14  16  5
17  18  8
17  19  8
18  20  8
19  21  8
15  2  5
20  22  8
21  22  8
11  3  5
12  4  6
13  5  6

$$$$
