443913
  -OEChem-06252205532D

 60 63  0     1  0  0  0  0  0999 V2000
    8.5991   -1.2857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -1.2857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.2857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -4.2857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -3.2857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.7857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    1.2143    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.2857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6950    1.2112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4530    4.2836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613   -1.7857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.7857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.2857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.7857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5991   -3.2857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7331   -1.7857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4651   -2.7857    0.0000 C   0  0  2  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
    6.8671   -1.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.2857    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
    9.4651    0.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    1.7143    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
    8.5551    1.7212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3472    2.7558    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
   12.0632   -1.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5471    2.7628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4492    3.2836    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
   12.9292   -1.7857    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
   13.7953   -1.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.4057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360   -3.5957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.1657    0.0000 H   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
   10.0021   -2.0957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656   -0.8107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685   -0.8107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.9057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -4.5957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -3.9057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.0957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   -2.2606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675   -2.2606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8877    3.0596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    0.8343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -1.5957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0090    3.0707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3322    0.0243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -2.4057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1545    1.5150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9173    4.5957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1982   -1.4757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 18  1  0  0  0  0
 18  2  1  1  0  0  0
  2 20  1  0  0  0  0
 14  3  1  6  0  0  0
  3 45  1  0  0  0  0
 15  4  1  1  0  0  0
  4 46  1  0  0  0  0
 17  5  1  6  0  0  0
  5 47  1  0  0  0  0
  6 19  1  0  0  0  0
  6 24  1  0  0  0  0
  7 21  2  0  0  0  0
  7 25  1  0  0  0  0
  8 24  2  0  0  0  0
  9 27  1  0  0  0  0
  9 57  1  0  0  0  0
 10 33  1  0  0  0  0
 10 58  1  0  0  0  0
 11 37  1  0  0  0  0
 11 59  1  0  0  0  0
 12 36  1  0  0  0  0
 12 60  1  0  0  0  0
 13 36  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 38  1  0  0  0  0
 15 17  1  0  0  0  0
 15 39  1  0  0  0  0
 16 19  1  1  0  0  0
 16 40  1  0  0  0  0
 17 18  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 22 48  1  0  0  0  0
 23 25  1  0  0  0  0
 23 27  2  0  0  0  0
 24 28  1  0  0  0  0
 25 29  2  0  0  0  0
 26 30  2  0  0  0  0
 26 31  1  0  0  0  0
 27 32  1  0  0  0  0
 28 36  1  0  0  0  0
 28 49  1  0  0  0  0
 28 50  1  0  0  0  0
 29 33  1  0  0  0  0
 29 51  1  0  0  0  0
 30 34  1  0  0  0  0
 30 52  1  0  0  0  0
 31 35  2  0  0  0  0
 31 53  1  0  0  0  0
 32 33  2  0  0  0  0
 32 54  1  0  0  0  0
 34 37  2  0  0  0  0
 34 55  1  0  0  0  0
 35 37  1  0  0  0  0
 35 56  1  0  0  0  0
M  CHG  1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
443913

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
787

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
7

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0aIEAAAAAAACR9AAAGgAACAAADBSwmAMwDsAABkCIAqDSCAICCAAkIAAIiAFGiMgdNzaONR6ieWKl4BUPuYfK7OzOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
3-[[(2R,3S,4S,5R,6S)-6-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-1-benzopyrylium-3-yl]oxy]-3,4,5-trihydroxy-2-oxanyl]methoxy]-3-oxopropanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[[(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)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[[(2R,3S,4S,5R,6S)-6-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-1-benzopyrylium-3-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methoxy]-3-keto-propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H22O13/c25-11-3-1-10(2-4-11)23-16(7-13-14(27)5-12(26)6-15(13)35-23)36-24-22(33)21(32)20(31)17(37-24)9-34-19(30)8-18(28)29/h1-7,17,20-22,24,31-33H,8-9H2,(H3-,25,26,27,28,29)/p+1/t17-,20-,21+,22-,24-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XLZUBCUKXQFBKB-JZWLZXDTSA-O

> <PUBCHEM_EXACT_MASS>
519.11386578

> <PUBCHEM_MOLECULAR_FORMULA>
C24H23O13+

> <PUBCHEM_MOLECULAR_WEIGHT>
519.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1C2=[O+]C3=CC(=CC(=C3C=C2OC4C(C(C(C(O4)COC(=O)CC(=O)O)O)O)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)O)O)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
204

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
519.11386578

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <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>
53

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
16  19  5
18  2  5
20  21  8
20  22  8
22  23  8
23  25  8
23  27  8
25  29  8
26  30  8
26  31  8
27  32  8
29  33  8
14  3  6
30  34  8
31  35  8
32  33  8
34  37  8
35  37  8
15  4  5
17  5  6
7  21  8
7  25  8

$$$$
