14158117
  -OEChem-10112120532D

 41 42  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
    2.5369   -2.9050    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
    6.0010   -2.9050    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
    2.5369    0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.5950    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
    3.4030   -2.4050    0.0000 C   0  0  1  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   -1.4050    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
    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
    3.4030   -3.0250    0.0000 H   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   -0.7850    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
    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
    2.0000   -2.5950    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
    6.5380   -2.5950    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
    7.4040    0.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.9050    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 11  1  0  0  0  0
  1 13  1  0  0  0  0
  9  2  1  6  0  0  0
  2 31  1  0  0  0  0
 10  3  1  1  0  0  0
  3 32  1  0  0  0  0
 12  4  1  6  0  0  0
  4 33  1  0  0  0  0
 13  5  1  1  0  0  0
  5 15  1  0  0  0  0
  6 14  1  0  0  0  0
  6 34  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  1  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>
14158117

> <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>
AAADceBwPAAAAAAAAAAAAAAAAAAAAAAAAAA0QAAAAAAAAAABAAAAGgAACAAADBSwmAMwDoAABgCIAiDSCAACAAAgIAAIiAAGCMgZNiKCMRKicAAlwBEPuYfA4AwOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-3-(4-hydroxyphenyl)-2-propenoic acid [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(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] (<I>E</I>)-3-(4-hydroxyphenyl)prop-2-enoate

> <PUBCHEM_IUPAC_NAME>
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-3-(4-hydroxyphenyl)acrylic acid [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(22-10)23-11(18)6-3-8-1-4-9(17)5-2-8/h1-6,10,12-17,19-21H,7H2/b6-3+/t10-,12-,13+,14-,15+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DSNCQKUYZOSARM-QVLXMGEUSA-N

> <PUBCHEM_XLOGP3>
0.1

> <PUBCHEM_EXACT_MASS>
326.10016753

> <PUBCHEM_MOLECULAR_FORMULA>
C15H18O8

> <PUBCHEM_MOLECULAR_WEIGHT>
326.30

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1C=CC(=O)OC2C(C(C(C(O2)CO)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1/C=C/C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)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>
5

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
4

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  14  5
18  19  8
18  20  8
19  21  8
9  2  6
20  22  8
21  23  8
22  23  8
10  3  5
12  4  6
13  5  5

$$$$
