9798666
  -OEChem-09272320522D

 43 44  0     1  0  0  0  0  0999 V2000
    6.0010    0.7890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5010    4.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.7890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.7890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5010    4.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    5.5210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.7890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -4.2110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.2110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.7890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.7890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.2890    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350    2.2890    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5010    4.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    1.4790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776    3.1813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791    3.8716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9230    3.8716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5244    3.1813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    2.5990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.6690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8810    4.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    2.0990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8110    5.1919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -1.0210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.4010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -2.4010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -4.0210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.9010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -5.5210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 17  1  0  0  0  0
  2 10  1  0  0  0  0
  2 33  1  0  0  0  0
 14  3  1  1  0  0  0
  3 34  1  0  0  0  0
 15  4  1  6  0  0  0
  4 35  1  0  0  0  0
  5 16  1  0  0  0  0
  5 36  1  0  0  0  0
  6 16  2  0  0  0  0
  7 17  2  0  0  0  0
  8 23  1  0  0  0  0
  8 42  1  0  0  0  0
  9 25  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 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 26  1  0  0  0  0
 12 14  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  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  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 39  1  0  0  0  0
 22 24  2  0  0  0  0
 22 40  1  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
 24 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9798666

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
520

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABAAAAGgAACAAADFSgmAIwDoAABgCIAiDSCAICAAAgIAAIiAFGiMgJNjKCMRKCcAElwBELuYfK7DzOIAABAAAAQABCAAIQAACAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(21)25-14-11(19)6-16(24,15(22)23)7-12(14)20/h1-5,11-12,14,17-20,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14?,16?/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
GYFFKZTYYAFCTR-AVXJPILUSA-N

> <PUBCHEM_XLOGP3_AA>
-0.4

> <PUBCHEM_EXACT_MASS>
354.09508215

> <PUBCHEM_MOLECULAR_FORMULA>
C16H18O9

> <PUBCHEM_MOLECULAR_WEIGHT>
354.31

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@H](C([C@@H](CC1(C(=O)O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O

> <PUBCHEM_CACTVS_TPSA>
165

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
354.09508215

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
16

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
20  21  8
20  22  8
21  23  8
22  24  8
23  25  8
24  25  8
14  3  5
15  4  6

$$$$