31553
  -OEChem-06252205222D

 57 61  0     1  0  0  0  0  0999 V2000
   10.4645    0.2200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4722   -1.7800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682   -0.2695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003    1.7305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2081   -2.7734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    2.7305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3198    2.7651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7965   -0.2634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381   -0.2937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7888    1.7366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3324   -0.2767    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3363   -1.2767    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9343    0.2305    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8003   -0.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343    1.2305    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6004   -0.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6042   -1.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1965    0.2266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7044    0.2478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2042   -1.7734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8043   -1.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    1.7305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7124   -1.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022    1.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022    0.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0645   -0.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1927    1.2266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083    1.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083   -0.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9285    0.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0567    1.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022    0.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022    1.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9247    1.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6606    0.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8705   -0.5846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3387   -1.8967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343   -0.3895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343    1.8505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7092    0.8678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8152   -1.8787    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4140   -1.1899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2698   -1.6253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7219   -2.4414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0668   -0.8900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6545    1.5346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154   -0.9241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003    2.3505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0544    2.3500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8665    1.5634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7462   -3.0813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7865    3.0813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7864    2.3566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9727   -0.2958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1963    0.5520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3485    0.7757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 16  1  0  0  0  0
  2 12  1  0  0  0  0
  2 17  1  0  0  0  0
  3 13  1  0  0  0  0
  3 25  1  0  0  0  0
 15  4  1  6  0  0  0
  4 48  1  0  0  0  0
  5 20  1  0  0  0  0
  5 51  1  0  0  0  0
  6 22  2  0  0  0  0
  7 28  1  0  0  0  0
  7 52  1  0  0  0  0
  8 30  1  0  0  0  0
  8 35  1  0  0  0  0
  9 32  1  0  0  0  0
  9 53  1  0  0  0  0
 10 34  1  0  0  0  0
 10 54  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  6  0  0  0
 11 36  1  0  0  0  0
 12 20  1  1  0  0  0
 12 37  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 13 38  1  0  0  0  0
 14 19  2  0  0  0  0
 14 21  1  0  0  0  0
 15 22  1  0  0  0  0
 15 39  1  0  0  0  0
 16 17  2  0  0  0  0
 16 19  1  0  0  0  0
 17 23  1  0  0  0  0
 18 26  2  0  0  0  0
 18 27  1  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 23  2  0  0  0  0
 21 43  1  0  0  0  0
 22 24  1  0  0  0  0
 23 44  1  0  0  0  0
 24 25  1  0  0  0  0
 24 28  2  0  0  0  0
 25 29  2  0  0  0  0
 26 30  1  0  0  0  0
 26 45  1  0  0  0  0
 27 31  2  0  0  0  0
 27 46  1  0  0  0  0
 28 33  1  0  0  0  0
 29 32  1  0  0  0  0
 29 47  1  0  0  0  0
 30 34  2  0  0  0  0
 31 34  1  0  0  0  0
 31 49  1  0  0  0  0
 32 33  2  0  0  0  0
 33 50  1  0  0  0  0
 35 55  1  0  0  0  0
 35 56  1  0  0  0  0
 35 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
31553

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
750

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0aMECAAAAAACRUAAAGgAACAAADBSgmAIyBoAABgCIAqBSAAICCAAkIAAIiAFGiMgNNzaGNRqCeWOl4BULuQfI7PzOIAABCAAIQABAAAIQABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3R)-3,5,7-trihydroxy-2-[(2R,3R)-3-(4-hydroxy-3-methoxy-phenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]chroman-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
(2R,3R)-3,5,7-trihydroxy-2-[(2R,3R)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-3,4-dihydro-2H-1-benzopyran-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>,3<I>R</I>)-3,5,7-trihydroxy-2-[(2<I>R</I>,3<I>R</I>)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one

> <PUBCHEM_IUPAC_NAME>
(2R,3R)-3,5,7-trihydroxy-2-[(2R,3R)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3R)-2-[(2R,3R)-2-(hydroxymethyl)-3-(3-methoxy-4-oxidanyl-phenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-3,5,7-tris(oxidanyl)-2,3-dihydrochromen-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3R)-3,5,7-trihydroxy-2-[(2R,3R)-3-(4-hydroxy-3-methoxy-phenyl)-2-methylol-2,3-dihydro-1,4-benzodioxin-6-yl]chroman-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3/t20-,23+,24-,25-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
SEBFKMXJBCUCAI-HKTJVKLFSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
482.12129689

> <PUBCHEM_MOLECULAR_FORMULA>
C25H22O10

> <PUBCHEM_MOLECULAR_WEIGHT>
482.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=CC(=C1)C2C(OC3=C(O2)C=C(C=C3)C4C(C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=CC(=C1)[C@@H]2[C@H](OC3=C(O2)C=C(C=C3)[C@@H]4[C@H](C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O

> <PUBCHEM_CACTVS_TPSA>
155

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
482.12129689

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
11  18  6
12  20  5
13  14  5
14  19  8
14  21  8
16  17  8
16  19  8
17  23  8
18  26  8
18  27  8
21  23  8
24  25  8
24  28  8
25  29  8
26  30  8
27  31  8
28  33  8
29  32  8
30  34  8
31  34  8
32  33  8
15  4  6

$$$$
