5319943
  -OEChem-06042402182D

 73 77  0     1  0  0  0  0  0999 V2000
    7.8003   -2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682   -2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003   -4.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682   -5.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3362   -4.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4702   -3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3198    0.2154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381    3.2742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663    5.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3984    4.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003   -1.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6663   -1.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9343   -1.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9343   -3.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9343   -4.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6663   -0.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0682   -4.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2022   -4.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2022   -3.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8003    0.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0682   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3362   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083    1.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083    3.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022    1.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022    2.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3372   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2033   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3973   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343   -2.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343   -4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2033   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5313   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022   -4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022   -2.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3372    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7582   -1.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5313   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3783   -2.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7347   -2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9377   -2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0693   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3372   -4.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6052   -6.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3362   -5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9332   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154    3.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2634    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663    2.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8665    1.4171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0693    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7865   -0.1008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.9662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1294    6.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3984    5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 17  1  1  1  0  0  0
 20  1  1  1  0  0  0
  2 20  1  0  0  0  0
  2 25  1  0  0  0  0
  3 19  1  0  0  0  0
  3 26  1  0  0  0  0
 18  4  1  6  0  0  0
  4 59  1  0  0  0  0
 21  5  1  6  0  0  0
  5 60  1  0  0  0  0
 26  6  1  1  0  0  0
  6 29  1  0  0  0  0
 22  7  1  6  0  0  0
  7 61  1  0  0  0  0
 23  8  1  1  0  0  0
  8 62  1  0  0  0  0
 24  9  1  6  0  0  0
  9 63  1  0  0  0  0
 10 28  1  0  0  0  0
 10 64  1  0  0  0  0
 11 30  1  0  0  0  0
 11 34  1  0  0  0  0
 12 31  2  0  0  0  0
 13 35  1  0  0  0  0
 13 70  1  0  0  0  0
 14 40  1  0  0  0  0
 14 71  1  0  0  0  0
 15 41  1  0  0  0  0
 15 72  1  0  0  0  0
 16 43  1  0  0  0  0
 16 73  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 44  1  0  0  0  0
 18 22  1  0  0  0  0
 18 45  1  0  0  0  0
 19 27  1  6  0  0  0
 19 46  1  0  0  0  0
 20 21  1  0  0  0  0
 20 47  1  0  0  0  0
 21 23  1  0  0  0  0
 21 48  1  0  0  0  0
 22 26  1  0  0  0  0
 22 49  1  0  0  0  0
 23 24  1  0  0  0  0
 23 50  1  0  0  0  0
 24 25  1  0  0  0  0
 24 51  1  0  0  0  0
 25 28  1  1  0  0  0
 25 52  1  0  0  0  0
 26 53  1  0  0  0  0
 27 54  1  0  0  0  0
 27 55  1  0  0  0  0
 27 56  1  0  0  0  0
 28 57  1  0  0  0  0
 28 58  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 33  1  0  0  0  0
 31 32  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  2  0  0  0  0
 33 37  2  0  0  0  0
 33 38  1  0  0  0  0
 34 36  2  0  0  0  0
 35 39  1  0  0  0  0
 36 40  1  0  0  0  0
 36 65  1  0  0  0  0
 37 41  1  0  0  0  0
 37 66  1  0  0  0  0
 38 42  2  0  0  0  0
 38 67  1  0  0  0  0
 39 40  2  0  0  0  0
 39 68  1  0  0  0  0
 41 43  2  0  0  0  0
 42 43  1  0  0  0  0
 42 69  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5319943

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1020

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
16

> <PUBCHEM_CACTVS_HBOND_DONOR>
10

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PgAAAAAAAAAAAAAAAAAAAAAAAAA0aIECAAAAAACBQAAAGgAACAAADBSwmAMyDoAABgCIAqBSAAICCAAkIAAIiAFGiMgdNzaGNR6ieWGl4BUPuQfI7LzOIAABCAAIQABAAAIQABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chromen-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-[[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-2-oxanyl]oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1-benzopyran-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>,6<I>S</I>)-3,4-dihydroxy-6-methyl-5-[(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]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one

> <PUBCHEM_IUPAC_NAME>
3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chromone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H30O16/c1-8-23(42-27-21(37)19(35)17(33)15(7-28)41-27)20(36)22(38)26(39-8)43-25-18(34)16-13(32)5-10(29)6-14(16)40-24(25)9-2-3-11(30)12(31)4-9/h2-6,8,15,17,19-23,26-33,35-38H,7H2,1H3/t8-,15+,17+,19-,20-,21+,22+,23-,26-,27-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
CAENGMLSMONNBU-QLYOBGCHSA-N

> <PUBCHEM_XLOGP3_AA>
-0.7

> <PUBCHEM_EXACT_MASS>
610.15338487

> <PUBCHEM_MOLECULAR_FORMULA>
C27H30O16

> <PUBCHEM_MOLECULAR_WEIGHT>
610.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)OC5C(C(C(C(O5)CO)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O

> <PUBCHEM_CACTVS_TPSA>
266

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
610.15338487

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
43

> <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>
17  1  5
20  1  5
11  30  8
11  34  8
19  27  6
25  28  5
29  30  8
29  31  8
31  32  8
32  34  8
32  35  8
33  37  8
33  38  8
34  36  8
35  39  8
36  40  8
37  41  8
38  42  8
39  40  8
18  4  6
41  43  8
42  43  8
21  5  6
26  6  5
22  7  6
23  8  5
24  9  6

$$$$
