102508648
  -OEChem-06252205312D

 72 76  0     1  0  0  0  0  0999 V2000
    5.1350   -2.7856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -1.7856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.7856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.7856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -5.7857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.7857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -4.7857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    1.2144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.2144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    0.2144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.2856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -1.2856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8831    1.2559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -2.7856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.7856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2308   -0.2888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0005    5.7836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.7857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -4.2857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -4.2857    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690   -3.2856    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -3.2856    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3312    0.2144    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4651   -0.2856    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1972   -0.2856    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4651   -1.2856    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1972   -1.2856    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -2.7856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.7856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -1.7856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0910    0.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9851    1.7836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0830    1.2628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9889    2.7836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8569    3.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1248    3.2869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8607    4.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1287    4.2869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9966    4.7836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.0956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.9056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.9056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.6656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.6656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681    0.5244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.3344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7341   -0.5956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.9056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -1.9056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -2.3107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -2.3107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -6.0956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -5.4056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -5.4056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681    1.5244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.8344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    0.8344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    0.0244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4662   -1.5956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.4756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5449    1.5707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3926    2.9682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5867    2.9790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3989    4.5882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5930    4.5990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4648    6.0956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  2 26  1  0  0  0  0
  2 27  1  0  0  0  0
 22  3  1  1  0  0  0
  3 29  1  0  0  0  0
 26  4  1  1  0  0  0
  4 30  1  0  0  0  0
 18  5  1  1  0  0  0
  5 57  1  0  0  0  0
 19  6  1  6  0  0  0
  6 58  1  0  0  0  0
 20  7  1  6  0  0  0
  7 59  1  0  0  0  0
 23  8  1  1  0  0  0
  8 60  1  0  0  0  0
 24  9  1  6  0  0  0
  9 61  1  0  0  0  0
 25 10  1  6  0  0  0
 10 62  1  0  0  0  0
 11 28  1  0  0  0  0
 11 64  1  0  0  0  0
 12 31  1  0  0  0  0
 12 65  1  0  0  0  0
 13 35  1  0  0  0  0
 13 37  1  0  0  0  0
 14 31  2  0  0  0  0
 15 32  1  0  0  0  0
 15 66  1  0  0  0  0
 16 36  2  0  0  0  0
 17 44  1  0  0  0  0
 17 72  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 45  1  0  0  0  0
 19 21  1  0  0  0  0
 19 46  1  0  0  0  0
 20 22  1  0  0  0  0
 20 47  1  0  0  0  0
 21 28  1  1  0  0  0
 21 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 50  1  0  0  0  0
 24 26  1  0  0  0  0
 24 51  1  0  0  0  0
 25 27  1  0  0  0  0
 25 52  1  0  0  0  0
 26 53  1  0  0  0  0
 27 31  1  1  0  0  0
 27 54  1  0  0  0  0
 28 55  1  0  0  0  0
 28 56  1  0  0  0  0
 29 30  2  0  0  0  0
 29 32  1  0  0  0  0
 30 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  2  0  0  0  0
 33 63  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 38  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 38 67  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 68  1  0  0  0  0
 41 43  2  0  0  0  0
 41 69  1  0  0  0  0
 42 44  2  0  0  0  0
 42 70  1  0  0  0  0
 43 44  1  0  0  0  0
 43 71  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
102508648

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1060

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
17

> <PUBCHEM_CACTVS_HBOND_DONOR>
10

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PgAAAAAAAAAAAAAAAAAAAAAAAAA0aIECAAAAAACBQAAAGgAACAAADBSwmAMwDoAABgCIAqDSCAICCAAkIAAIiAFGiMgdNzaGNR6ieWOl4BUPuQfK7LzOIQABCAAIQABCAAIQABCAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>,3<I>S</I>,4<I>S</I>,5<I>R</I>,6<I>S</I>)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-6-[(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]oxychromen-7-yl]oxyoxane-2-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-yl]oxyoxane-2-carboxylic acid

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H28O17/c28-7-14-16(31)18(33)21(36)27(42-14)43-23-13(41-26-22(37)19(34)20(35)24(44-26)25(38)39)6-12-15(17(23)32)10(30)5-11(40-12)8-1-3-9(29)4-2-8/h1-6,14,16,18-22,24,26-29,31-37H,7H2,(H,38,39)/t14-,16-,18+,19+,20+,21-,22-,24+,26-,27+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
BXRZURIAJNIXTC-GNWJNHLCSA-N

> <PUBCHEM_XLOGP3_AA>
-1.1

> <PUBCHEM_EXACT_MASS>
624.13264942

> <PUBCHEM_MOLECULAR_FORMULA>
C27H28O17

> <PUBCHEM_MOLECULAR_WEIGHT>
624.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
283

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
624.13264942

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
44

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

> <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>
25  10  6
13  35  8
13  37  8
21  28  5
27  31  5
29  30  8
29  32  8
22  3  5
30  33  8
32  34  8
33  35  8
34  35  8
34  36  8
36  38  8
37  38  8
39  40  8
39  41  8
26  4  5
40  42  8
41  43  8
42  44  8
43  44  8
18  5  5
19  6  6
20  7  6
23  8  5
24  9  6

$$$$
