13915664
  -OEChem-05302104292D

 41 42  0     1  0  0  0  0  0999 V2000
    6.3301   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -5.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3301   -4.0000    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
    7.1962   -3.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.1962   -2.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981   -2.0000    0.0000 C   0  0  0  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
    3.7320    0.5000    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
    2.8660    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -3.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    5.3100    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 31  1  0  0  0  0
  3 10  1  0  0  0  0
  3 32  1  0  0  0  0
  4 12  1  0  0  0  0
  4 33  1  0  0  0  0
  5 13  1  0  0  0  0
  5 34  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 15  2  0  0  0  0
  8 23  1  0  0  0  0
  8 41  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 14  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  1  0  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
 16 17  2  0  0  0  0
 16 35  1  0  0  0  0
 17 18  1  0  0  0  0
 17 36  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 37  1  0  0  0  0
 20 22  2  0  0  0  0
 20 38  1  0  0  0  0
 21 23  2  0  0  0  0
 21 39  1  0  0  0  0
 22 23  1  0  0  0  0
 22 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13915664

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
418

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwPAAAAAAAAAAAAAAAAAAAAAAAAAA0QAAAAAAAAAABAAAAGgAACAAADBSwmAMwDoAABgCIAiDSCAACAAAgIAAIiAAGCMgZNiKCMRKCcAAlwBEPuYfA4AwOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3,4,5,6-tetrahydroxytetrahydropyran-2-yl)methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-3-(4-hydroxyphenyl)-2-propenoic acid (3,4,5,6-tetrahydroxy-2-oxanyl)methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3,4,5,6-tetrahydroxyoxan-2-yl)methyl (<I>E</I>)-3-(4-hydroxyphenyl)prop-2-enoate

> <PUBCHEM_IUPAC_NAME>
(3,4,5,6-tetrahydroxyoxan-2-yl)methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[3,4,5,6-tetrakis(oxidanyl)oxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-3-(4-hydroxyphenyl)acrylic acid (3,4,5,6-tetrahydroxytetrahydropyran-2-yl)methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H18O8/c16-9-4-1-8(2-5-9)3-6-11(17)22-7-10-12(18)13(19)14(20)15(21)23-10/h1-6,10,12-16,18-21H,7H2/b6-3+

> <PUBCHEM_IUPAC_INCHIKEY>
GKUSDFCBGXFHIL-ZZXKWVIFSA-N

> <PUBCHEM_XLOGP3_AA>
-0.8

> <PUBCHEM_EXACT_MASS>
326.10016753

> <PUBCHEM_MOLECULAR_FORMULA>
C15H18O8

> <PUBCHEM_MOLECULAR_WEIGHT>
326.30

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1/C=C/C(=O)OCC2C(C(C(C(O2)O)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
137

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
326.10016753

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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
18  19  8
18  20  8
19  21  8
9  2  3
20  22  8
21  23  8
22  23  8
10  3  3
12  4  3
13  5  3

$$$$
