6451113
  -OEChem-10112121042D

 85 90  0     1  0  0  0  0  0999 V2000
    4.5981    1.7143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.7143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.2143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.7857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.7143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6939    4.2112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4520    7.2836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    1.2143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -7.2857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -4.7857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2857    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7320    0.2143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4641    0.2143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7320    1.2143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4641    1.2143    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8660    1.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5541    4.7212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3462    5.7558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5461    5.7628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4482    6.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -4.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -3.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -4.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -4.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -0.5957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.4057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.8343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.8343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760    2.2513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.0243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560    1.1774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.0243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.0957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.4757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8867    6.0596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.9757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -3.0957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    1.4043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.8343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0079    6.0707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.5943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    3.0243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1534    4.5150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.4757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.4757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.1657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252   -4.5957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9163    7.5957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -6.0957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -6.0957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -2.9757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -5.4057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -7.5957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -5.4057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
 15  2  1  6  0  0  0
  2 22  1  0  0  0  0
 17  3  1  6  0  0  0
  3 23  1  0  0  0  0
 19  4  1  1  0  0  0
  4 21  1  0  0  0  0
 16  5  1  1  0  0  0
  5 62  1  0  0  0  0
  6 24  1  0  0  0  0
  6 29  1  0  0  0  0
  7 22  2  0  0  0  0
  8 23  2  0  0  0  0
  9 25  2  0  0  0  0
 10 31  1  0  0  0  0
 10 73  1  0  0  0  0
 11 38  1  0  0  0  0
 11 78  1  0  0  0  0
 12 43  1  0  0  0  0
 12 83  1  0  0  0  0
 13 52  1  0  0  0  0
 13 84  1  0  0  0  0
 14 53  1  0  0  0  0
 14 85  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 54  1  0  0  0  0
 16 18  1  0  0  0  0
 16 55  1  0  0  0  0
 17 19  1  0  0  0  0
 17 56  1  0  0  0  0
 18 20  1  6  0  0  0
 18 57  1  0  0  0  0
 19 58  1  0  0  0  0
 20 59  1  0  0  0  0
 20 60  1  0  0  0  0
 20 61  1  0  0  0  0
 21 24  2  0  0  0  0
 21 25  1  0  0  0  0
 22 27  1  0  0  0  0
 23 28  1  0  0  0  0
 24 30  1  0  0  0  0
 25 26  1  0  0  0  0
 26 29  1  0  0  0  0
 26 31  2  0  0  0  0
 27 33  2  0  0  0  0
 27 63  1  0  0  0  0
 28 34  2  0  0  0  0
 28 64  1  0  0  0  0
 29 32  2  0  0  0  0
 30 35  2  0  0  0  0
 30 36  1  0  0  0  0
 31 37  1  0  0  0  0
 32 38  1  0  0  0  0
 32 65  1  0  0  0  0
 33 39  1  0  0  0  0
 33 66  1  0  0  0  0
 34 42  1  0  0  0  0
 34 67  1  0  0  0  0
 35 40  1  0  0  0  0
 35 68  1  0  0  0  0
 36 41  2  0  0  0  0
 36 69  1  0  0  0  0
 37 38  2  0  0  0  0
 37 70  1  0  0  0  0
 39 44  2  0  0  0  0
 39 45  1  0  0  0  0
 40 43  2  0  0  0  0
 40 71  1  0  0  0  0
 41 43  1  0  0  0  0
 41 72  1  0  0  0  0
 42 46  2  0  0  0  0
 42 47  1  0  0  0  0
 44 48  1  0  0  0  0
 44 74  1  0  0  0  0
 45 49  2  0  0  0  0
 45 75  1  0  0  0  0
 46 50  1  0  0  0  0
 46 76  1  0  0  0  0
 47 51  2  0  0  0  0
 47 77  1  0  0  0  0
 48 52  2  0  0  0  0
 48 79  1  0  0  0  0
 49 52  1  0  0  0  0
 49 80  1  0  0  0  0
 50 53  2  0  0  0  0
 50 81  1  0  0  0  0
 51 53  1  0  0  0  0
 51 82  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6451113

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1370

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
14

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8PAAAAAAAAAAAAAAAAAAAAAAAAAA0YMGCAAAAAACBVAAAGgAACAAADBSwmAMyDoAABgCIAqDSCAICCAAkIAAIiAFGCMgdNzaGNR6ieWCl4BUPuYfI7KzOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2S,3R,4R,5S,6S)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-chromen-3-yl]oxy-5-hydroxy-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-6-methyl-tetrahydropyran-4-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-3-(4-hydroxyphenyl)-2-propenoic acid [(2S,3R,4R,5S,6S)-2-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-1-benzopyran-3-yl]oxy]-5-hydroxy-3-[(E)-3-(4-hydroxyphenyl)-1-oxoprop-2-enoxy]-6-methyl-4-oxanyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>S</I>,3<I>R</I>,4<I>R</I>,5<I>S</I>,6<I>S</I>)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-5-hydroxy-3-[(<I>E</I>)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-6-methyloxan-4-yl] (<I>E</I>)-3-(4-hydroxyphenyl)prop-2-enoate

> <PUBCHEM_IUPAC_NAME>
[(2S,3R,4R,5S,6S)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-5-hydroxy-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-6-methyloxan-4-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2S,3R,4R,5S,6S)-2-[2-(4-hydroxyphenyl)-5,7-bis(oxidanyl)-4-oxidanylidene-chromen-3-yl]oxy-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-6-methyl-5-oxidanyl-oxan-4-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-3-(4-hydroxyphenyl)acrylic acid [(2S,3R,4R,5S,6S)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-keto-chromen-3-yl]oxy-5-hydroxy-3-[(E)-3-(4-hydroxyphenyl)acryloyl]oxy-6-methyl-tetrahydropyran-4-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C39H32O14/c1-20-33(47)36(51-30(45)16-6-21-2-10-24(40)11-3-21)38(52-31(46)17-7-22-4-12-25(41)13-5-22)39(49-20)53-37-34(48)32-28(44)18-27(43)19-29(32)50-35(37)23-8-14-26(42)15-9-23/h2-20,33,36,38-44,47H,1H3/b16-6+,17-7+/t20-,33-,36+,38+,39-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
HKZIBACORRUGAC-FIFPDCARSA-N

> <PUBCHEM_XLOGP3_AA>
5.8

> <PUBCHEM_EXACT_MASS>
724.17920569

> <PUBCHEM_MOLECULAR_FORMULA>
C39H32O14

> <PUBCHEM_MOLECULAR_WEIGHT>
724.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)OC(=O)C=CC5=CC=C(C=C5)O)OC(=O)C=CC6=CC=C(C=C6)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)OC(=O)/C=C/C5=CC=C(C=C5)O)OC(=O)/C=C/C6=CC=C(C=C6)O)O

> <PUBCHEM_CACTVS_TPSA>
219

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
724.17920569

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
53

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
912

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
18  20  6
15  2  6
21  24  8
21  25  8
25  26  8
26  29  8
26  31  8
29  32  8
17  3  6
30  35  8
30  36  8
31  37  8
32  38  8
35  40  8
36  41  8
37  38  8
39  44  8
39  45  8
19  4  5
40  43  8
41  43  8
42  46  8
42  47  8
44  48  8
45  49  8
46  50  8
47  51  8
48  52  8
49  52  8
16  5  5
50  53  8
51  53  8
6  24  8
6  29  8

$$$$
