162881314
  -OEChem-04292400302D

 63 66  0     1  0  0  0  0  0999 V2000
    6.0010    0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2629    1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2629    2.8270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7629    0.2290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.5950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7331    1.5950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.6793    0.2903    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.2629    1.0950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.6793    1.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.0950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.8671    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9900   -0.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.4050    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0010   -2.4050    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.8671    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.9050    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690   -2.4050    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690   -1.4050    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.7629    1.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7629    1.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2629    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2629    2.8270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2629    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2629    2.8270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7629    1.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7987   -0.0215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7987    2.2115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2418   -0.1491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5446    0.5427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2167    2.2090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4283    2.4666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4006   -0.8529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1826   -1.2496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5793   -0.4676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -0.4301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -0.4301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9529    0.5581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9529    3.3640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5729    3.3640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3829    1.9610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3829    0.2290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 21  1  0  0  0  0
  2 18  1  0  0  0  0
  2 22  1  0  0  0  0
  3 16  1  0  0  0  0
  3 28  1  0  0  0  0
  4 22  1  0  0  0  0
  4 27  1  0  0  0  0
  5 23  1  0  0  0  0
  5 54  1  0  0  0  0
  6 24  1  0  0  0  0
  6 55  1  0  0  0  0
  7 25  1  0  0  0  0
  7 56  1  0  0  0  0
  8 26  1  0  0  0  0
  8 57  1  0  0  0  0
  9 24  2  0  0  0  0
 10 28  2  0  0  0  0
 11 29  1  0  0  0  0
 11 58  1  0  0  0  0
 12 33  1  0  0  0  0
 12 63  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 13 36  1  0  0  0  0
 14 17  1  0  0  0  0
 14 19  1  0  0  0  0
 14 37  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 15 38  1  0  0  0  0
 16 17  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 21  2  0  0  0  0
 19 24  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 23  1  0  0  0  0
 22 47  1  0  0  0  0
 23 25  1  0  0  0  0
 23 48  1  0  0  0  0
 25 26  1  0  0  0  0
 25 49  1  0  0  0  0
 26 27  1  0  0  0  0
 26 50  1  0  0  0  0
 27 29  1  0  0  0  0
 27 51  1  0  0  0  0
 28 30  1  0  0  0  0
 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 59  1  0  0  0  0
 32 34  2  0  0  0  0
 32 60  1  0  0  0  0
 33 35  2  0  0  0  0
 34 35  1  0  0  0  0
 34 61  1  0  0  0  0
 35 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
162881314

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
816

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAYAAAAA0QIAAAAAAAEABAAAAGgAACAAADRSwmAMyDoAABgCIAiDSCAACCAAkIAAIiAEGCMgZNjKCNRqicQAlwBEPuYfK7PzOgAABAAAAAAAAAAIAAAAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-(3-hydroxybenzoyl)oxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
6-[(3-hydroxyphenyl)-oxomethoxy]-7-methyl-1-[[3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-(3-hydroxybenzoyl)oxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4<I>a</I>,5,6,7,7<I>a</I>-hexahydrocyclopenta[c]pyran-4-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
6-(3-hydroxybenzoyl)oxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-6-(3-hydroxyphenyl)carbonyloxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-(3-hydroxybenzoyl)oxy-7-methyl-1-(3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl)oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H28O12/c1-9-14(33-21(31)10-3-2-4-11(25)5-10)6-12-13(20(29)30)8-32-22(16(9)12)35-23-19(28)18(27)17(26)15(7-24)34-23/h2-5,8-9,12,14-19,22-28H,6-7H2,1H3,(H,29,30)

> <PUBCHEM_IUPAC_INCHIKEY>
BSMWQZICWPFTBG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.2

> <PUBCHEM_EXACT_MASS>
496.15807632

> <PUBCHEM_MOLECULAR_FORMULA>
C23H28O12

> <PUBCHEM_MOLECULAR_WEIGHT>
496.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C(CC2C1C(OC=C2C(=O)O)OC3C(C(C(C(O3)CO)O)O)O)OC(=O)C4=CC(=CC=C4)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1C(CC2C1C(OC=C2C(=O)O)OC3C(C(C(C(O3)CO)O)O)O)OC(=O)C4=CC(=CC=C4)O

> <PUBCHEM_CACTVS_TPSA>
192

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
496.15807632

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
10

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <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  15  3
14  17  3
15  20  3
18  2  3
22  2  3
27  29  3
16  3  3
30  31  8
30  32  8
31  33  8
32  34  8
33  35  8
34  35  8
23  5  3
25  7  3
26  8  3

$$$$
