45783073
  -OEChem-04282423512D

 46 47  0     1  0  0  0  0  0999 V2000
    8.0622   -0.6160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2942    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.6160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -0.6160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2942    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    3.1160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.8840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.3840    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9282   -0.1160    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9282    0.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.6160    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6603   -0.1160    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2942    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913    0.1940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7162    1.4666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3176    0.7763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2708    0.7763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8723    1.4666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573   -0.9260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    0.1940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6742    2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -1.9260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -0.3060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6042    2.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.2360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.9260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -3.1160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.7360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -3.1160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  6  0  0  0
  1 17  1  0  0  0  0
 10  2  1  1  0  0  0
  2 34  1  0  0  0  0
 14  3  1  1  0  0  0
  3 35  1  0  0  0  0
 15  4  1  1  0  0  0
  4 36  1  0  0  0  0
  5 16  1  0  0  0  0
  5 37  1  0  0  0  0
  6 16  2  0  0  0  0
  7 17  2  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 23  1  0  0  0  0
  9 43  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 15  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 15  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 38  1  0  0  0  0
 19 20  1  0  0  0  0
 19 39  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 40  1  0  0  0  0
 22 24  2  0  0  0  0
 22 41  1  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
 24 42  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
45783073

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
548

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABAAAAGgAACAAADFSgmAIyDoAABgCIAiDSCAICCAAgIAAIiAFGiMgNNjKGMRqCcCMlwBELuYfK7DzOIAABAAAAQABCAAIQAACAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H20O9/c1-25-12-4-2-9(6-10(12)18)3-5-14(20)26-13-8-17(24,16(22)23)7-11(19)15(13)21/h2-6,11,13,15,18-19,21,24H,7-8H2,1H3,(H,22,23)/b5-3+/t11-,13-,15-,17+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZHBZPCLRULAFBL-KJJWLSQTSA-N

> <PUBCHEM_XLOGP3_AA>
-0.1

> <PUBCHEM_EXACT_MASS>
368.11073221

> <PUBCHEM_MOLECULAR_FORMULA>
C17H20O9

> <PUBCHEM_MOLECULAR_WEIGHT>
368.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C(C=C1)C=CC(=O)OC2CC(CC(C2O)O)(C(=O)O)O)O

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

> <PUBCHEM_CACTVS_TPSA>
154

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
368.11073221

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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  1  6
10  2  5
20  21  8
20  22  8
21  23  8
22  24  8
23  25  8
24  25  8
14  3  5
15  4  5

$$$$
