14542705
  -OEChem-04282423572D

 40 41  0     1  0  0  0  0  0999 V2000
    5.4641   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641   -2.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981   -1.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3301   -2.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3301   -1.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2  9  1  0  0  0  0
  2 30  1  0  0  0  0
  3 10  1  0  0  0  0
  3 31  1  0  0  0  0
  4 13  1  0  0  0  0
  4 15  1  0  0  0  0
  5 12  1  0  0  0  0
  5 32  1  0  0  0  0
  6 14  1  0  0  0  0
  6 18  1  0  0  0  0
  7 18  2  0  0  0  0
  8 21  1  0  0  0  0
  8 40  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 11 14  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 33  1  0  0  0  0
 17 20  2  0  0  0  0
 17 34  1  0  0  0  0
 18 22  1  0  0  0  0
 19 21  2  0  0  0  0
 19 35  1  0  0  0  0
 20 21  1  0  0  0  0
 20 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14542705

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
368

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwPAAAAAAAAAAAAAAAAAAAAAAAAAA0QAAAAAAAAAABAAAAGgAACAAACBSwkAMyDoAABgCIACDSCAACCAAgIAAIiAAGCIgdNiKGMRqieCClwBEPuAfAYAwAAQAAAAAAAAACAAAAAAAAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
[3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl acetate

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H18O8/c1-7(15)20-6-10-11(17)12(18)13(19)14(22-10)21-9-4-2-8(16)3-5-9/h2-5,10-14,16-19H,6H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
XABUTYXAHYMCDK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
-0.7

> <PUBCHEM_EXACT_MASS>
314.10016753

> <PUBCHEM_MOLECULAR_FORMULA>
C14H18O8

> <PUBCHEM_MOLECULAR_WEIGHT>
314.29

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)OCC1C(C(C(C(O1)OC2=CC=C(C=C2)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)OCC1C(C(C(C(O1)OC2=CC=C(C=C2)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
126

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
314.10016753

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

> <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>
11  14  3
15  16  8
15  17  8
16  19  8
17  20  8
19  21  8
9  2  3
20  21  8
10  3  3
13  4  3
12  5  3

$$$$
