5488619
  -OEChem-12232304592D

 67 71  0     1  0  0  0  0  0999 V2000
    5.1350    0.2143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.7857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.2143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.7857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.7857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.2857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.7143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.2857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.2143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2308    2.7112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9889    5.7836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -2.7857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -5.7857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -4.7857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -0.2857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.7857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -1.2857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -1.2857    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690   -0.2857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -0.2857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030    0.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0910    3.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -4.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8831    4.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0830    4.2628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9851    4.7836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -3.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -4.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -4.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    1.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.9057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.9057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.3343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.3343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015    0.6893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044    0.6893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.0957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.4057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.5957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.1657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4236    4.5596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.0957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.3343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5449    4.5707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.9057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6904    3.0150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4532    6.0957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681   -3.0957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -6.0957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -5.4057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -0.9057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
 18  2  1  6  0  0  0
  2 23  1  0  0  0  0
 20  3  1  1  0  0  0
  3 22  1  0  0  0  0
 16  4  1  1  0  0  0
  4 51  1  0  0  0  0
 17  5  1  6  0  0  0
  5 52  1  0  0  0  0
  6 21  1  0  0  0  0
  6 53  1  0  0  0  0
  7 24  1  0  0  0  0
  7 28  1  0  0  0  0
  8 23  2  0  0  0  0
  9 25  2  0  0  0  0
 10 30  1  0  0  0  0
 10 62  1  0  0  0  0
 11 37  1  0  0  0  0
 11 63  1  0  0  0  0
 12 38  1  0  0  0  0
 12 64  1  0  0  0  0
 13 39  1  0  0  0  0
 13 65  1  0  0  0  0
 14 40  1  0  0  0  0
 14 66  1  0  0  0  0
 15 43  1  0  0  0  0
 15 67  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 44  1  0  0  0  0
 17 19  1  0  0  0  0
 17 45  1  0  0  0  0
 18 20  1  0  0  0  0
 18 46  1  0  0  0  0
 19 21  1  1  0  0  0
 19 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 29  1  0  0  0  0
 25 27  1  0  0  0  0
 26 31  2  0  0  0  0
 26 32  1  0  0  0  0
 27 28  1  0  0  0  0
 27 30  2  0  0  0  0
 28 33  2  0  0  0  0
 29 34  2  0  0  0  0
 29 35  1  0  0  0  0
 30 36  1  0  0  0  0
 31 39  1  0  0  0  0
 31 54  1  0  0  0  0
 32 38  2  0  0  0  0
 32 55  1  0  0  0  0
 33 37  1  0  0  0  0
 33 56  1  0  0  0  0
 34 41  1  0  0  0  0
 34 57  1  0  0  0  0
 35 42  2  0  0  0  0
 35 58  1  0  0  0  0
 36 37  2  0  0  0  0
 36 59  1  0  0  0  0
 38 40  1  0  0  0  0
 39 40  2  0  0  0  0
 41 43  2  0  0  0  0
 41 60  1  0  0  0  0
 42 43  1  0  0  0  0
 42 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5488619

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1030

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
15

> <PUBCHEM_CACTVS_HBOND_DONOR>
9

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0YMECAAAAAACBUAAAGgAACAAADBSwmAMwDoAABgCIAqDSCAICCAAkIAAIiAFGiMgdNzaGNR6ieWGl4BUPuYfK7LzOIAABCAAIQABAAAIQABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-chromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl] 3,4,5-trihydroxybenzoate

> <PUBCHEM_IUPAC_CAS_NAME>
3,4,5-trihydroxybenzoic acid [(2S,3R,4S,5S,6R)-2-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-1-benzopyran-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)-3-oxanyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3,4,5-trihydroxybenzoate

> <PUBCHEM_IUPAC_NAME>
[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3,4,5-trihydroxybenzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-2-[2-(4-hydroxyphenyl)-5,7-bis(oxidanyl)-4-oxidanylidene-chromen-3-yl]oxy-4,5-bis(oxidanyl)oxan-3-yl] 3,4,5-tris(oxidanyl)benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,4,5-trihydroxybenzoic acid [(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-keto-chromen-3-yl]oxy-4,5-dihydroxy-6-methylol-tetrahydropyran-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H24O15/c29-9-18-21(36)23(38)26(42-27(39)11-5-15(33)20(35)16(34)6-11)28(41-18)43-25-22(37)19-14(32)7-13(31)8-17(19)40-24(25)10-1-3-12(30)4-2-10/h1-8,18,21,23,26,28-36,38H,9H2/t18-,21-,23+,26-,28+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
UWIQWJHBYRTKAL-KQOASZHBSA-N

> <PUBCHEM_XLOGP3_AA>
1.9

> <PUBCHEM_EXACT_MASS>
600.11152005

> <PUBCHEM_MOLECULAR_FORMULA>
C28H24O15

> <PUBCHEM_MOLECULAR_WEIGHT>
600.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
253

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
600.11152005

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
43

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
19  21  5
18  2  6
22  24  8
22  25  8
25  27  8
26  31  8
26  32  8
27  28  8
27  30  8
28  33  8
29  34  8
29  35  8
20  3  5
30  36  8
31  39  8
32  38  8
33  37  8
34  41  8
35  42  8
36  37  8
38  40  8
39  40  8
16  4  5
41  43  8
42  43  8
17  5  6
7  24  8
7  28  8

$$$$
