46224244
  -OEChem-03132309172D

 80 84  0     1  0  0  0  0  0999 V2000
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    7.7331   -2.5740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1646   -1.1125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1181    1.5328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4591   -4.8060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4753   -0.1620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4591   -3.0740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7394    3.4339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4037    4.9225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.5740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.0740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1972   -2.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1146    3.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 20  1  0  0  0  0
 22  2  1  6  0  0  0
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 34  4  1  6  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
46224244

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1290

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
16

> <PUBCHEM_CACTVS_HBOND_DONOR>
9

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB8PgAAAAAAAAAAAAAAAAAAASAAAAAwYMGAAAAAAEgB9AAAGgAACAAADBSgmAIwDsAABkCIAqDSCAICCAAkIAAIiAFGiMgNJzaONR6CeWOl4BELuYfL7PzOoAADAAAIQABAAAYAABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R)-2-[(E)-3-[3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-7-hydroxy-benzofuran-5-yl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2R)-2-[(E)-3-[3-[[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-oxomethyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-benzofuranyl]-1-oxoprop-2-enoxy]-3-(3,4-dihydroxyphenyl)propanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>)-2-[(<I>E</I>)-3-[3-[(1<I>R</I>)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-7-hydroxy-1-benzofuran-5-yl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid

> <PUBCHEM_IUPAC_NAME>
(2R)-2-[(E)-3-[3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-7-hydroxy-1-benzofuran-5-yl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R)-3-[3,4-bis(oxidanyl)phenyl]-2-[(E)-3-[2-[3,4-bis(oxidanyl)phenyl]-3-[(2R)-3-[3,4-bis(oxidanyl)phenyl]-1-oxidanyl-1-oxidanylidene-propan-2-yl]oxycarbonyl-7-oxidanyl-1-benzofuran-5-yl]prop-2-enoyl]oxy-propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R)-2-[(E)-3-[3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-7-hydroxy-benzofuran-5-yl]acryloyl]oxy-3-(3,4-dihydroxyphenyl)propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C36H28O16/c37-21-5-1-17(10-24(21)40)13-28(34(45)46)50-30(44)8-3-16-9-20-31(32(52-33(20)27(43)12-16)19-4-7-23(39)26(42)15-19)36(49)51-29(35(47)48)14-18-2-6-22(38)25(41)11-18/h1-12,15,28-29,37-43H,13-14H2,(H,45,46)(H,47,48)/b8-3+/t28-,29-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
KROVXXIIXUFKOO-NGJWAYPNSA-N

> <PUBCHEM_XLOGP3_AA>
4.8

> <PUBCHEM_EXACT_MASS>
716.13773480

> <PUBCHEM_MOLECULAR_FORMULA>
C36H28O16

> <PUBCHEM_MOLECULAR_WEIGHT>
716.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=CC3=C(C(=C2)O)OC(=C3C(=O)OC(CC4=CC(=C(C=C4)O)O)C(=O)O)C5=CC(=C(C=C5)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)/C=C/C2=CC3=C(C(=C2)O)OC(=C3C(=O)O[C@H](CC4=CC(=C(C=C4)O)O)C(=O)O)C5=CC(=C(C=C5)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
282

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
716.13773480

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
52

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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>
1  19  8
1  20  8
17  18  8
17  19  8
17  21  8
18  20  8
19  24  8
22  2  6
21  25  8
23  30  8
23  31  8
24  28  8
25  28  8
29  36  8
29  37  8
30  38  8
31  40  8
36  43  8
37  44  8
38  41  8
39  46  8
39  47  8
34  4  6
40  41  8
43  45  8
44  45  8
46  50  8
47  51  8
50  52  8
51  52  8

$$$$
