69625660
  -OEChem-04182402352D

 48 48  0     0  0  0  0  0  0999 V2000
    6.0010    0.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    4.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    4.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    5.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    6.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    6.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9451    2.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3437    3.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210    4.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1225    4.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    4.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    1.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3110    3.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6910    2.6181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890    1.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905    1.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7751    5.6181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    6.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1551    6.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0431    6.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    6.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4231    5.6181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -4.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 20  1  0  0  0  0
  2 17  1  0  0  0  0
  2 46  1  0  0  0  0
  3 18  1  0  0  0  0
  3 47  1  0  0  0  0
  4 24  1  0  0  0  0
  4 48  1  0  0  0  0
  5 20  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 29  1  0  0  0  0
 10 13  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 19 23  2  0  0  0  0
 19 42  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  2  0  0  0  0
 21 43  1  0  0  0  0
 22 24  1  0  0  0  0
 22 44  1  0  0  0  0
 23 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69625660

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
476

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASgmAIyDoAABgCIAiDSCAACAAAgIAAIiAAGCMgIJyKCMRKCcAAlwBUIuYeA4CQOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2E)-3,7-dimethylocta-2,6-dienyl] (E)-3-(2,4,6-trihydroxyphenyl)prop-2-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-3-(2,4,6-trihydroxyphenyl)-2-propenoic acid [(2E)-3,7-dimethylocta-2,6-dienyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>E</I>)-3,7-dimethylocta-2,6-dienyl] (<I>E</I>)-3-(2,4,6-trihydroxyphenyl)prop-2-enoate

> <PUBCHEM_IUPAC_NAME>
[(2E)-3,7-dimethylocta-2,6-dienyl] (E)-3-(2,4,6-trihydroxyphenyl)prop-2-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2E)-3,7-dimethylocta-2,6-dienyl] (E)-3-[2,4,6-tris(oxidanyl)phenyl]prop-2-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-3-(2,4,6-trihydroxyphenyl)acrylic acid [(2E)-3,7-dimethylocta-2,6-dienyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H24O5/c1-13(2)5-4-6-14(3)9-10-24-19(23)8-7-16-17(21)11-15(20)12-18(16)22/h5,7-9,11-12,20-22H,4,6,10H2,1-3H3/b8-7+,14-9+

> <PUBCHEM_IUPAC_INCHIKEY>
OOLSNPLLRQUTIX-HTEJKWGNSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
332.16237386

> <PUBCHEM_MOLECULAR_FORMULA>
C19H24O5

> <PUBCHEM_MOLECULAR_WEIGHT>
332.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CCCC(=CCOC(=O)C=CC1=C(C=C(C=C1O)O)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=CCC/C(=C/COC(=O)/C=C/C1=C(C=C(C=C1O)O)O)/C)C

> <PUBCHEM_CACTVS_TPSA>
87

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
332.16237386

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <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>
16  17  8
16  18  8
17  21  8
18  22  8
21  24  8
22  24  8

$$$$