54536967
  -OEChem-04232403112D

 70 73  0     1  0  0  0  0  0999 V2000
   10.3312   -1.2857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -3.2857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -1.2857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -4.2857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -3.2857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.7857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    1.2143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350   -2.1517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.2857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.2857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4270    1.2112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.7857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.2857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1851    4.2836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3933   -1.7857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -2.7857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3312   -3.2857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4651   -1.7857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1972   -2.7857    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1972   -1.7857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5991   -1.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -0.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.2857    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0010   -1.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    0.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    0.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350   -0.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    1.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    1.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953   -0.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2872    1.7212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0793    2.7558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953   -1.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613    0.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2792    2.7628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1812    3.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613   -1.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5273   -0.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5273   -1.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -3.4057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681   -3.5957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.1657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -3.4057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7341   -2.0957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9976   -0.8107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2006   -0.8107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -3.9057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -4.5957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -3.9057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025   -2.2606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996   -2.2606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675   -0.3107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   -0.3107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1720   -0.7296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9450    0.1173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981   -0.1096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9450   -2.6886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6198    3.0596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -1.5957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613    0.8343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7410    3.0707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613   -2.4057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0643    0.0243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8865    1.5150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6494    4.5957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3933   -2.4057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 20  1  0  0  0  0
 16  2  1  6  0  0  0
  2 50  1  0  0  0  0
 20  3  1  1  0  0  0
  3 22  1  0  0  0  0
 17  4  1  1  0  0  0
  4 51  1  0  0  0  0
 19  5  1  6  0  0  0
  5 52  1  0  0  0  0
  6 21  1  0  0  0  0
  6 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 31  1  0  0  0  0
  8 23  1  0  0  0  0
  8 60  1  0  0  0  0
  9 25  2  0  0  0  0
 10 27  2  0  0  0  0
 11 33  1  0  0  0  0
 11 67  1  0  0  0  0
 12 34  1  0  0  0  0
 12 68  1  0  0  0  0
 13 34  2  0  0  0  0
 14 39  1  0  0  0  0
 14 69  1  0  0  0  0
 15 42  1  0  0  0  0
 15 70  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 43  1  0  0  0  0
 17 19  1  0  0  0  0
 17 44  1  0  0  0  0
 18 21  1  1  0  0  0
 18 45  1  0  0  0  0
 19 20  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 26  2  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  0  0  0  0
 24 25  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
 26 32  1  0  0  0  0
 27 30  1  0  0  0  0
 28 34  1  0  0  0  0
 28 55  1  0  0  0  0
 28 56  1  0  0  0  0
 29 57  1  0  0  0  0
 29 58  1  0  0  0  0
 29 59  1  0  0  0  0
 30 31  1  0  0  0  0
 30 33  2  0  0  0  0
 31 35  2  0  0  0  0
 32 36  2  0  0  0  0
 32 37  1  0  0  0  0
 33 38  1  0  0  0  0
 35 39  1  0  0  0  0
 35 61  1  0  0  0  0
 36 40  1  0  0  0  0
 36 62  1  0  0  0  0
 37 41  2  0  0  0  0
 37 63  1  0  0  0  0
 38 39  2  0  0  0  0
 38 64  1  0  0  0  0
 40 42  2  0  0  0  0
 40 65  1  0  0  0  0
 41 42  1  0  0  0  0
 41 66  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54536967

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1040

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
15

> <PUBCHEM_CACTVS_HBOND_DONOR>
8

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0YIEAAAAAAACBQAAAGgAACAAADFSwmAMyDoAABgCIAqDSCAICCAAkIAAIiAFGCMgdNzaGNR6ieWCl4BUPuQfI7qzOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-[[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-chromen-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxo-pentanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
5-[[(2R,3S,4S,5R,6S)-6-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-1-benzopyran-3-yl]oxy]-3,4,5-trihydroxy-2-oxanyl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-[[(2<I>R</I>,3<I>S</I>,4<I>S</I>,5<I>R</I>,6<I>S</I>)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid

> <PUBCHEM_IUPAC_NAME>
5-[[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-[[(2R,3S,4S,5R,6S)-6-[2-(4-hydroxyphenyl)-5,7-bis(oxidanyl)-4-oxidanylidene-chromen-3-yl]oxy-3,4,5-tris(oxidanyl)oxan-2-yl]methoxy]-3-methyl-3-oxidanyl-5-oxidanylidene-pentanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-[[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-keto-chromen-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]methoxy]-3-hydroxy-5-keto-3-methyl-valeric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H28O15/c1-27(38,8-17(31)32)9-18(33)39-10-16-20(34)22(36)23(37)26(41-16)42-25-21(35)19-14(30)6-13(29)7-15(19)40-24(25)11-2-4-12(28)5-3-11/h2-7,16,20,22-23,26,28-30,34,36-38H,8-10H2,1H3,(H,31,32)/t16-,20-,22+,23-,26+,27?/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZALWWUJLKFBCQF-ZKZRXTDRSA-N

> <PUBCHEM_XLOGP3_AA>
-0.3

> <PUBCHEM_EXACT_MASS>
592.14282018

> <PUBCHEM_MOLECULAR_FORMULA>
C27H28O15

> <PUBCHEM_MOLECULAR_WEIGHT>
592.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CC(=O)O)(CC(=O)OCC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(CC(=O)O)(CC(=O)OC[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

> <PUBCHEM_CACTVS_TPSA>
250

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
592.14282018

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
42

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
18  21  5
16  2  6
22  26  8
22  27  8
27  30  8
20  3  5
30  31  8
30  33  8
31  35  8
32  36  8
32  37  8
33  38  8
35  39  8
36  40  8
37  41  8
38  39  8
17  4  5
40  42  8
41  42  8
19  5  6
7  26  8
7  31  8
23  8  3

$$$$
