9840292
  -OEChem-04282423492D

 41 42  0     1  0  0  0  0  0999 V2000
    4.2690   -1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    4.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.6550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -3.1550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -2.1550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350   -3.1550    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1350   -2.1550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5369   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264   -1.5473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249   -2.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -3.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    1.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    2.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    4.9650    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  1  0  0  0
  2 31  1  0  0  0  0
 10  3  1  6  0  0  0
  3 32  1  0  0  0  0
 13  4  1  1  0  0  0
  4 15  1  0  0  0  0
 12  5  1  6  0  0  0
  5 33  1  0  0  0  0
  6 14  1  0  0  0  0
  6 34  1  0  0  0  0
  7 23  1  0  0  0  0
  7 41  1  0  0  0  0
  8 23  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 11 14  1  1  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 26  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  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 35  1  0  0  0  0
 17 19  2  0  0  0  0
 17 36  1  0  0  0  0
 18 20  2  0  0  0  0
 18 37  1  0  0  0  0
 19 20  1  0  0  0  0
 19 38  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  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>
9840292

> <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>
AAADceBwPAAAAAAAAAAAAAAAAAAAAAAAAAA0QAAAAAAAAAABAAAAGgAACAAADBSwmAMwDoAABgCIAiDSCAACCAAgIAAIiAAGCMgdNiKEMRqieCClwBEPuYfA4AwOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-3-[4-[(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]oxyphenyl]prop-2-enoic acid

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(23-10)22-9-4-1-8(2-5-9)3-6-11(17)18/h1-6,10,12-16,19-21H,7H2,(H,17,18)/b6-3+/t10-,12-,13+,14-,15-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LJFYQZQUAULRDF-FDGSXQGBSA-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)O)OC2C(C(C(C(O2)CO)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1/C=C/C(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  14  5
15  16  8
15  17  8
16  18  8
17  19  8
18  20  8
19  20  8
9  2  5
10  3  6
13  4  5
12  5  6

$$$$
