12000799
  -OEChem-10112120542D

 61 65  0     1  0  0  0  0  0999 V2000
    9.7082   -1.3677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0532    1.3139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9670   -0.9314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.4557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5136   -2.9718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.4557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6942    0.7597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -4.4557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -5.4557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.4557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.9557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6347    3.7985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3137    5.3002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7145   -1.2514    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3116   -0.4492    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7671   -0.9314    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7787    0.0685    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7333    0.3665    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1174   -2.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.4557    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8910    0.6135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9790    0.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.9557    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0337    1.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.9557    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350   -4.4557    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690   -2.9557    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -3.9557    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3537    2.4579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3342    2.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6932    3.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6542    3.6019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0132    4.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9937    4.3528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0526   -0.0327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8527   -1.7771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8838    0.9120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3467    0.4564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6919   -1.6026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5995   -2.3943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4046   -1.7647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9053    1.2333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4470    0.4284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1294   -3.0437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.3357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.5757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.7657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.3357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.5757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -1.9808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -1.9808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -5.0757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.7657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7437    2.1890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0853    3.0869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -5.0757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6037    4.6217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0442    3.3330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9042    5.7657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
 18  2  1  6  0  0  0
  2 24  1  0  0  0  0
  3 20  1  0  0  0  0
  3 22  1  0  0  0  0
 20  4  1  6  0  0  0
 23  4  1  1  0  0  0
  5 19  1  0  0  0  0
  5 45  1  0  0  0  0
  6 23  1  0  0  0  0
  6 27  1  0  0  0  0
  7 24  2  0  0  0  0
 25  8  1  6  0  0  0
  8 53  1  0  0  0  0
 26  9  1  1  0  0  0
  9 54  1  0  0  0  0
 28 10  1  6  0  0  0
 10 57  1  0  0  0  0
 11 30  1  0  0  0  0
 11 59  1  0  0  0  0
 12 33  1  0  0  0  0
 12 60  1  0  0  0  0
 13 35  1  0  0  0  0
 13 61  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 19  1  1  0  0  0
 15 18  1  0  0  0  0
 15 36  1  1  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 16 37  1  6  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 17 38  1  6  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 22  2  0  0  0  0
 21 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 25  1  0  0  0  0
 23 46  1  0  0  0  0
 24 29  1  0  0  0  0
 25 26  1  0  0  0  0
 25 47  1  0  0  0  0
 26 28  1  0  0  0  0
 26 48  1  0  0  0  0
 27 28  1  0  0  0  0
 27 30  1  1  0  0  0
 27 49  1  0  0  0  0
 28 50  1  0  0  0  0
 29 31  2  0  0  0  0
 29 32  1  0  0  0  0
 30 51  1  0  0  0  0
 30 52  1  0  0  0  0
 31 33  1  0  0  0  0
 31 55  1  0  0  0  0
 32 34  2  0  0  0  0
 32 56  1  0  0  0  0
 33 35  2  0  0  0  0
 34 35  1  0  0  0  0
 34 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12000799

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
823

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
13

> <PUBCHEM_CACTVS_HBOND_DONOR>
7

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAEgAAAYAAAAA0SIEAAAAAAEABAAAAGgAACAAADVSwmAMwDoAABgCIAiDSCAACCAAkIAAIiAEGiMgZNjKCNRqicQElwBEPuYfK7DzOoAABAAAAQABAAAIAAACAAYQADCAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 3,4-dihydroxybenzoate

> <PUBCHEM_IUPAC_CAS_NAME>
3,4-dihydroxybenzoic acid [(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(1<I>S</I>,2<I>S</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>,10<I>S</I>)-2-(hydroxymethyl)-10-[(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.0<SUP>2,4</SUP>]dec-7-en-5-yl] 3,4-dihydroxybenzoate

> <PUBCHEM_IUPAC_NAME>
[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 3,4-dihydroxybenzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 3,4-bis(oxidanyl)benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,4-dihydroxybenzoic acid [(1S,2S,4S,5S,6R,10S)-2-methylol-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H26O13/c23-6-12-14(27)15(28)16(29)21(32-12)34-20-13-9(3-4-31-20)17(18-22(13,7-24)35-18)33-19(30)8-1-2-10(25)11(26)5-8/h1-5,9,12-18,20-21,23-29H,6-7H2/t9-,12-,13-,14-,15+,16-,17+,18+,20+,21+,22-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DBUOUVZMYWYRRI-YWEKDMGLSA-N

> <PUBCHEM_XLOGP3_AA>
-1.7

> <PUBCHEM_EXACT_MASS>
498.13734088

> <PUBCHEM_MOLECULAR_FORMULA>
C22H26O13

> <PUBCHEM_MOLECULAR_WEIGHT>
498.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=COC(C2C1C(C3C2(O3)CO)OC(=O)C4=CC(=C(C=C4)O)O)OC5C(C(C(C(O5)CO)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CO[C@H]([C@H]2[C@@H]1[C@@H]([C@H]3[C@@]2(O3)CO)OC(=O)C4=CC(=C(C=C4)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O

> <PUBCHEM_CACTVS_TPSA>
208

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
498.13734088

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
11

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
28  10  6
14  19  5
15  36  5
16  37  6
17  38  6
18  2  6
27  30  5
29  31  8
29  32  8
31  33  8
32  34  8
33  35  8
34  35  8
20  4  6
23  4  5
25  8  6
26  9  5

$$$$
