3086518
  -OEChem-10112121052D

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    9.5344    2.4698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8663    2.9734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6675    0.1020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2503   -0.5717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1244   -0.7636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7592   -2.8377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7828   -6.4832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6523   -3.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 30  1  0  0  0  0
 22  2  1  1  0  0  0
  2 43  1  0  0  0  0
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 29  4  1  1  0  0  0
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 63 64  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3086518

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1580

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
20

> <PUBCHEM_CACTVS_HBOND_DONOR>
14

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8PgAAAAAAAAAAAAAAAAAAAAAAAAA0aMGDAAAAAACRVAAAGgAACAAADRSgmAIwDoAABgCIAiDSCAACCAAkIAAIiAEGiMgNJzKGNRqCeSGlwBULuYfK7PzOoAADCAAIQABAAAYQABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2R,3R)-2-(3,4-dihydroxyphenyl)-6-[(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-chroman-4-yl]-5,7-dihydroxy-chroman-3-yl] 3,4,5-trihydroxybenzoate

> <PUBCHEM_IUPAC_CAS_NAME>
3,4,5-trihydroxybenzoic acid [(2R,3R)-2-(3,4-dihydroxyphenyl)-6-[(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[oxo-(3,4,5-trihydroxyphenyl)methoxy]-3,4-dihydro-2H-1-benzopyran-4-yl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>R</I>,3<I>R</I>)-2-(3,4-dihydroxyphenyl)-6-[(2<I>R</I>,3<I>R</I>,4<I>S</I>)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2<I>H</I>-chromen-4-yl]-5,7-dihydroxy-3,4-dihydro-2<I>H</I>-chromen-3-yl] 3,4,5-trihydroxybenzoate

> <PUBCHEM_IUPAC_NAME>
[(2R,3R)-2-(3,4-dihydroxyphenyl)-6-[(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-4-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2R,3R)-2-[3,4-bis(oxidanyl)phenyl]-6-[(2R,3R,4S)-2-[3,4-bis(oxidanyl)phenyl]-5,7-bis(oxidanyl)-3-[3,4,5-tris(oxidanyl)phenyl]carbonyloxy-3,4-dihydro-2H-chromen-4-yl]-5,7-bis(oxidanyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-tris(oxidanyl)benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,4,5-trihydroxybenzoic acid [(2R,3R)-2-(3,4-dihydroxyphenyl)-6-[(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-3-galloyloxy-5,7-dihydroxy-chroman-4-yl]-5,7-dihydroxy-chroman-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C44H34O20/c45-19-11-25(50)34-32(12-19)62-41(16-2-4-22(47)24(49)6-16)42(64-44(60)18-9-29(54)39(58)30(55)10-18)36(34)35-26(51)14-31-20(37(35)56)13-33(40(61-31)15-1-3-21(46)23(48)5-15)63-43(59)17-7-27(52)38(57)28(53)8-17/h1-12,14,33,36,40-42,45-58H,13H2/t33-,36-,40-,41-,42-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LFBGVECYPPCVDS-QNPRKUGLSA-N

> <PUBCHEM_XLOGP3_AA>
4.7

> <PUBCHEM_EXACT_MASS>
882.16434347

> <PUBCHEM_MOLECULAR_FORMULA>
C44H34O20

> <PUBCHEM_MOLECULAR_WEIGHT>
882.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(C(OC2=C1C(=C(C(=C2)O)C3C(C(OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O)O)C7=CC(=C(C=C7)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@H]([C@H](OC2=C1C(=C(C(=C2)O)[C@@H]3[C@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O)O)C7=CC(=C(C=C7)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O

> <PUBCHEM_CACTVS_TPSA>
354

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
882.16434347

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
64

> <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>
986

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
22  2  5
21  65  5
23  34  5
24  28  8
24  33  8
25  30  8
25  35  8
26  28  8
26  32  8
30  37  8
31  38  5
32  36  8
33  36  8
34  40  8
34  41  8
35  39  8
37  42  8
38  44  8
38  45  8
39  42  8
29  4  5
40  46  8
41  47  8
44  51  8
45  52  8
46  48  8
47  48  8
50  55  8
50  56  8
51  53  8
52  53  8
54  59  8
54  60  8
55  58  8
56  57  8
57  61  8
58  61  8
59  63  8
60  62  8
62  64  8
63  64  8

$$$$
