6474640
  -OEChem-05302104282D

 61 63  0     1  0  0  0  0  0999 V2000
   10.2942    0.0595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.8065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -3.8065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -2.8065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2942    0.0595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.9255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7942   -0.8065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.3065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7942    2.6576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7942    4.3896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.3065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.8065    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9282   -1.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.3065    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6603   -1.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.8065    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6603   -2.3065    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2942    0.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2942    0.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7942    0.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7942    0.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2942    1.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2942    1.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7942    2.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7942    2.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2942    3.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2942    3.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7162   -0.7239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3176   -1.4142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913   -1.9965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2708   -1.4142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8723   -0.7239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573   -3.1165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -1.9965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -4.1165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -2.4965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9842    0.5964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4842    1.4624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.4265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1042    0.3886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.6865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6042    1.2546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1742    2.6576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.1165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9842    4.0605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.9265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1042    2.1206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4842    4.9265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.9265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  1  0  0  0
  1 20  1  0  0  0  0
 15  2  1  6  0  0  0
  2 21  1  0  0  0  0
 17  3  1  1  0  0  0
  3 45  1  0  0  0  0
 18  4  1  1  0  0  0
  4 46  1  0  0  0  0
  5 19  1  0  0  0  0
  5 47  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 58  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 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 14 38  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 18  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
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 48  1  0  0  0  0
 23 25  2  0  0  0  0
 23 49  1  0  0  0  0
 24 26  1  0  0  0  0
 24 50  1  0  0  0  0
 25 27  1  0  0  0  0
 25 51  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 52  1  0  0  0  0
 29 33  2  0  0  0  0
 29 53  1  0  0  0  0
 30 34  1  0  0  0  0
 30 54  1  0  0  0  0
 31 35  2  0  0  0  0
 31 55  1  0  0  0  0
 32 36  2  0  0  0  0
 33 36  1  0  0  0  0
 33 56  1  0  0  0  0
 34 37  2  0  0  0  0
 35 37  1  0  0  0  0
 35 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6474640

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
887

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
7

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAAABQAAAGgAACAAADFSgmAIwDoAABgCIAiDSCAICAAAgIAAIiAFGiMgJNjKCMRaCcAElwBELuYfK7DzOIAABAAAAQABCAAIQAACAAAAAAAAAAA==

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

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

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

> <PUBCHEM_IUPAC_NAME>
(1S,3R,4R,5R)-1,3-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-4,5-dihydroxycyclohexane-1-carboxylic acid

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(24(34)35,11-19(30)23(20)33)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,33H,11-12H2,(H,34,35)/b7-3+,8-4+/t19-,20-,23-,25+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
YDDUMTOHNYZQPO-PSEXTPKNSA-N

> <PUBCHEM_XLOGP3_AA>
1.5

> <PUBCHEM_EXACT_MASS>
516.12677620

> <PUBCHEM_MOLECULAR_FORMULA>
C25H24O12

> <PUBCHEM_MOLECULAR_WEIGHT>
516.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(C(C(CC1(C(=O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)OC(=O)C=CC3=CC(=C(C=C3)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@H]([C@H]([C@@H](C[C@@]1(C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
211

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
516.12677620

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <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>
13  1  5
15  2  6
26  28  8
26  29  8
27  30  8
27  31  8
28  32  8
29  33  8
17  3  5
30  34  8
31  35  8
32  36  8
33  36  8
34  37  8
35  37  8
18  4  5

$$$$
