14542288
  -OEChem-04282423462D

 52 53  0     1  0  0  0  0  0999 V2000
    4.2690   -2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -4.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    5.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -4.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350   -4.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4030   -3.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350   -3.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5369   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7331   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264   -2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249   -3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -4.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890   -1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905   -1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346   -2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316   -2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    6.0600    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 36  1  0  0  0  0
 12  4  1  6  0  0  0
  4 37  1  0  0  0  0
 13  5  1  6  0  0  0
  5 38  1  0  0  0  0
  6 16  1  0  0  0  0
  6 42  1  0  0  0  0
 18  7  1  6  0  0  0
  7 20  1  0  0  0  0
  8 19  1  0  0  0  0
  8 45  1  0  0  0  0
  9 20  2  0  0  0  0
 10 28  1  0  0  0  0
 10 52  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 13 15  1  0  0  0  0
 13 31  1  0  0  0  0
 14 16  1  1  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 18  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 19  1  0  0  0  0
 18 41  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 46  1  0  0  0  0
 22 23  1  0  0  0  0
 22 47  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 48  1  0  0  0  0
 25 27  2  0  0  0  0
 25 49  1  0  0  0  0
 26 28  2  0  0  0  0
 26 50  1  0  0  0  0
 27 28  1  0  0  0  0
 27 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14542288

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
505

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0QAAAAAAAAAABAAAAGgAACAAADBSwmAMwDoAABgCIAiDSCAACAAAgIAAIiAAGCMgZNiKCMRKicAAlwBEPuYfA4AwOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(1R)-1-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-ethyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-3-(4-hydroxyphenyl)-2-propenoic acid [(2R)-1-hydroxy-3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]propan-2-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>R</I>)-1-hydroxy-3-[(2<I>R</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]oxypropan-2-yl] (<I>E</I>)-3-(4-hydroxyphenyl)prop-2-enoate

> <PUBCHEM_IUPAC_NAME>
[(2R)-1-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2R)-1-[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3-oxidanyl-propan-2-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-3-(4-hydroxyphenyl)acrylic acid [(1R)-1-methylol-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-ethyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H24O10/c19-7-12(27-14(22)6-3-10-1-4-11(21)5-2-10)9-26-18-17(25)16(24)15(23)13(8-20)28-18/h1-6,12-13,15-21,23-25H,7-9H2/b6-3+/t12-,13-,15-,16+,17-,18-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WYSRAMKKFNDRPR-BFQBLSCMSA-N

> <PUBCHEM_XLOGP3_AA>
-1.1

> <PUBCHEM_EXACT_MASS>
400.13694696

> <PUBCHEM_MOLECULAR_FORMULA>
C18H24O10

> <PUBCHEM_MOLECULAR_WEIGHT>
400.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1C=CC(=O)OC(CO)COC2C(C(C(C(O2)CO)O)O)O)O

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

> <PUBCHEM_CACTVS_TPSA>
166

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
400.13694696

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  16  5
15  2  5
23  24  8
23  25  8
24  26  8
25  27  8
26  28  8
27  28  8
11  3  5
12  4  6
13  5  6
18  7  6

$$$$
