133556315
  -OEChem-04232403212D

 48 50  0     1  0  0  0  0  0999 V2000
    5.4641   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4641   -3.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5981   -1.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3301   -2.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3301   -1.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7320   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
 10  2  1  1  0  0  0
  2 36  1  0  0  0  0
 11  3  1  6  0  0  0
  3 37  1  0  0  0  0
 14  4  1  6  0  0  0
  4 16  1  0  0  0  0
 13  5  1  1  0  0  0
  5 38  1  0  0  0  0
  6 15  1  0  0  0  0
  6 17  1  0  0  0  0
  7 17  2  0  0  0  0
  8 23  1  0  0  0  0
  8 47  1  0  0  0  0
  9 28  1  0  0  0  0
  9 48  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 12 15  1  6  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 39  1  0  0  0  0
 19 22  2  0  0  0  0
 19 40  1  0  0  0  0
 20 24  2  0  0  0  0
 20 25  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
 24 26  1  0  0  0  0
 24 43  1  0  0  0  0
 25 27  2  0  0  0  0
 25 44  1  0  0  0  0
 26 28  2  0  0  0  0
 26 45  1  0  0  0  0
 27 28  1  0  0  0  0
 27 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
133556315

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
500

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0YIAAAAAAAAABQAAAGgAACAAADBSwmAMwDoAABgCIAiDSCAACCAAkIAAIiAEGCMgdNjKGNRqieSClwBEPuYfI7CzOIQAAAAAAAABCAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)tetrahydropyran-2-yl]methyl 4-hydroxybenzoate

> <PUBCHEM_IUPAC_CAS_NAME>
4-hydroxybenzoic acid [(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)-2-oxanyl]methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>S</I>,3<I>R</I>,4<I>R</I>,5<I>S</I>,6<I>R</I>)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl 4-hydroxybenzoate

> <PUBCHEM_IUPAC_NAME>
[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl 4-hydroxybenzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2S,3R,4R,5S,6R)-3,4,5-tris(oxidanyl)-6-(4-oxidanylphenoxy)oxan-2-yl]methyl 4-oxidanylbenzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-hydroxybenzoic acid [(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)tetrahydropyran-2-yl]methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H20O9/c20-11-3-1-10(2-4-11)18(25)26-9-14-15(22)16(23)17(24)19(28-14)27-13-7-5-12(21)6-8-13/h1-8,14-17,19-24H,9H2/t14-,15-,16+,17-,19-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FTFZXPBVBBJTHV-LVEJAMMSSA-N

> <PUBCHEM_XLOGP3>
0.6

> <PUBCHEM_EXACT_MASS>
392.11073221

> <PUBCHEM_MOLECULAR_FORMULA>
C19H20O9

> <PUBCHEM_MOLECULAR_WEIGHT>
392.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1C(=O)OCC2C(C(C(C(O2)OC3=CC=C(C=C3)O)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1C(=O)OC[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)OC3=CC=C(C=C3)O)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
146

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
392.11073221

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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  15  6
16  18  8
16  19  8
18  21  8
19  22  8
10  2  5
20  24  8
20  25  8
21  23  8
22  23  8
24  26  8
25  27  8
26  28  8
27  28  8
11  3  6
14  4  6
13  5  5

$$$$
