92135801
  -OEChem-04282423552D

 64 66  0     1  0  0  0  0  0999 V2000
    8.0622    1.7890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.7890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2942    4.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    1.7890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2942    4.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    5.5210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.2890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.7890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.2890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.2110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -5.2110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    3.7890    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9282    2.2890    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7942    1.7890    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9282    3.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    2.2890    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6603    3.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2942    4.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.7890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -4.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.6690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    1.4790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7162    3.8716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3176    3.1813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    2.5990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2708    3.1813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8723    3.8716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6742    4.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    2.0990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6042    5.1919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.1690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.0210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.9090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252   -0.9010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.9090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.4790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -2.4010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -2.4010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -4.0210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.8310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -5.5210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    3.2890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.9090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    3.2890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 14  1  1  6  0  0  0
  1 20  1  0  0  0  0
 15  2  1  1  0  0  0
  2 21  1  0  0  0  0
 13  3  1  1  0  0  0
  3 46  1  0  0  0  0
 17  4  1  1  0  0  0
  4 47  1  0  0  0  0
  5 19  1  0  0  0  0
  5 48  1  0  0  0  0
  6 19  2  0  0  0  0
  7 20  2  0  0  0  0
  8 21  2  0  0  0  0
  9 32  1  0  0  0  0
  9 38  1  0  0  0  0
 10 34  1  0  0  0  0
 10 59  1  0  0  0  0
 11 36  1  0  0  0  0
 11 60  1  0  0  0  0
 12 37  1  0  0  0  0
 12 61  1  0  0  0  0
 13 16  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 39  1  0  0  0  0
 15 17  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 18  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 49  1  0  0  0  0
 23 25  2  0  0  0  0
 23 50  1  0  0  0  0
 24 26  1  0  0  0  0
 24 51  1  0  0  0  0
 25 27  1  0  0  0  0
 25 52  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 27 30  2  0  0  0  0
 27 31  1  0  0  0  0
 28 32  1  0  0  0  0
 28 53  1  0  0  0  0
 29 33  2  0  0  0  0
 29 54  1  0  0  0  0
 30 34  1  0  0  0  0
 30 55  1  0  0  0  0
 31 35  2  0  0  0  0
 31 56  1  0  0  0  0
 32 36  2  0  0  0  0
 33 36  1  0  0  0  0
 33 57  1  0  0  0  0
 34 37  2  0  0  0  0
 35 37  1  0  0  0  0
 35 58  1  0  0  0  0
 38 62  1  0  0  0  0
 38 63  1  0  0  0  0
 38 64  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
92135801

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
903

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAAABQAAAGgAACAAADFSgmAIyDoAABgCIAiDSCAICCAAgIAAIiAFGiMgNNjKGMRqCcCMlwBELuYfK7DzOIAABAAAAQABCAAIQAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,3R,4R,5R)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,3-dihydroxy-5-[(E)-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoyl]oxy-cyclohexanecarboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(1S,3R,4R,5R)-4-[(E)-3-(3,4-dihydroxyphenyl)-1-oxoprop-2-enoxy]-1,3-dihydroxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)-1-oxoprop-2-enoxy]-1-cyclohexanecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>S</I>,3<I>R</I>,4<I>R</I>,5<I>R</I>)-4-[(<I>E</I>)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,3-dihydroxy-5-[(<I>E</I>)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
(1S,3R,4R,5R)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,3-dihydroxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,3R,4R,5R)-4-[(E)-3-[3,4-bis(oxidanyl)phenyl]prop-2-enoyl]oxy-3-[(E)-3-(3-methoxy-4-oxidanyl-phenyl)prop-2-enoyl]oxy-1,5-bis(oxidanyl)cyclohexane-1-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,3R,4R,5R)-4-[(E)-3-(3,4-dihydroxyphenyl)acryloyl]oxy-1,3-dihydroxy-5-[(E)-3-(4-hydroxy-3-methoxy-phenyl)acryloyl]oxy-cyclohexanecarboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H26O12/c1-36-20-11-15(3-7-17(20)28)5-8-22(31)37-21-13-26(35,25(33)34)12-19(30)24(21)38-23(32)9-4-14-2-6-16(27)18(29)10-14/h2-11,19,21,24,27-30,35H,12-13H2,1H3,(H,33,34)/b8-5+,9-4+/t19-,21-,24-,26+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
SDMADMBVKYOYQN-CSPRBKSFSA-N

> <PUBCHEM_XLOGP3_AA>
1.9

> <PUBCHEM_EXACT_MASS>
530.14242626

> <PUBCHEM_MOLECULAR_FORMULA>
C26H26O12

> <PUBCHEM_MOLECULAR_WEIGHT>
530.5

> <PUBCHEM_REFERENCE_STANDARDIZATION>
Bypass - this structure was created from CID 92135801

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=CC(=C1)C=CC(=O)OC2CC(CC(C2OC(=O)C=CC3=CC(=C(C=C3)O)O)O)(C(=O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=CC(=C1)/C=C/C(=O)O[C@@H]2C[C@@](C[C@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)(C(=O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
200

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
530.14242626

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
14  1  6
15  2  5
26  28  8
26  29  8
27  30  8
27  31  8
28  32  8
29  33  8
13  3  5
30  34  8
31  35  8
32  36  8
33  36  8
34  37  8
35  37  8
17  4  5

$$$$
