21722016
  -OEChem-04282423282D

 55 58  0     1  0  0  0  0  0999 V2000
    5.4641   -1.2857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.2857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.2857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.2857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.2143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5599    1.2112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3180    4.2836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    0.2143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -1.7857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.2857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5981   -2.7857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3301   -2.7857    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5981   -1.7857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3301   -1.7857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7320   -1.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4201    1.7212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2122    2.7558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4121    2.7628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3142    3.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -1.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.5957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.4057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.4757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.1657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.1657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.5957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.9057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.9757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.7487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.9757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.8226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7527    3.0596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.8343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913   -1.5957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8740    3.0707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.4057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0195    1.5150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7823    4.5957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    0.8343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -2.4057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  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  1  0  0  0
  3 41  1  0  0  0  0
 15  4  1  6  0  0  0
  4 42  1  0  0  0  0
 16  5  1  6  0  0  0
  5 43  1  0  0  0  0
  6 19  1  0  0  0  0
  6 27  1  0  0  0  0
  7 19  2  0  0  0  0
  8 21  1  0  0  0  0
  8 24  1  0  0  0  0
  9 22  2  0  0  0  0
 10 26  1  0  0  0  0
 10 52  1  0  0  0  0
 11 32  1  0  0  0  0
 11 53  1  0  0  0  0
 12 33  1  0  0  0  0
 12 54  1  0  0  0  0
 13 35  1  0  0  0  0
 13 55  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 36  1  0  0  0  0
 15 17  1  0  0  0  0
 15 37  1  0  0  0  0
 16 18  1  0  0  0  0
 16 38  1  0  0  0  0
 17 19  1  1  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 26  2  0  0  0  0
 24 28  2  0  0  0  0
 25 29  2  0  0  0  0
 25 30  1  0  0  0  0
 26 31  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
 28 32  1  0  0  0  0
 28 47  1  0  0  0  0
 29 33  1  0  0  0  0
 29 48  1  0  0  0  0
 30 34  2  0  0  0  0
 30 49  1  0  0  0  0
 31 32  2  0  0  0  0
 31 50  1  0  0  0  0
 33 35  2  0  0  0  0
 34 35  1  0  0  0  0
 34 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21722016

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
845

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
13

> <PUBCHEM_CACTVS_HBOND_DONOR>
7

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0YIEAAAAAAACBQAAAGgAACAAADBSwmAMyDoAABgCIAqDSCAICCAAkIAAIiAFGiMgdNzaGNR6ieWGl4BUPuQfK7LzOIAABCAAIQABAAAIQABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl (2S,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-chromen-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,3S,4S,5R,6S)-6-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-1-benzopyran-3-yl]oxy]-3,4,5-trihydroxy-2-oxanecarboxylic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl (2<I>S</I>,3<I>S</I>,4<I>S</I>,5<I>R</I>,6<I>S</I>)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate

> <PUBCHEM_IUPAC_NAME>
methyl (2S,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl (2S,3S,4S,5R,6S)-6-[2-[3,4-bis(oxidanyl)phenyl]-5,7-bis(oxidanyl)-4-oxidanylidene-chromen-3-yl]oxy-3,4,5-tris(oxidanyl)oxane-2-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-keto-chromen-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H20O13/c1-32-21(31)20-16(29)15(28)17(30)22(35-20)34-19-14(27)13-11(26)5-8(23)6-12(13)33-18(19)7-2-3-9(24)10(25)4-7/h2-6,15-17,20,22-26,28-30H,1H3/t15-,16-,17+,20-,22+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DAKHAONGVOPWRO-NTKSAMNMSA-N

> <PUBCHEM_XLOGP3_AA>
0.9

> <PUBCHEM_EXACT_MASS>
492.09039069

> <PUBCHEM_MOLECULAR_FORMULA>
C22H20O13

> <PUBCHEM_MOLECULAR_WEIGHT>
492.4

> <PUBCHEM_REFERENCE_STANDARDIZATION>
Bypass - this structure was created from CID 21722016

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC(=O)C1C(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>
COC(=O)[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>
213

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
492.09039069

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
17  19  5
18  2  5
20  21  8
20  22  8
22  23  8
23  24  8
23  26  8
24  28  8
25  29  8
25  30  8
26  31  8
28  32  8
29  33  8
14  3  5
30  34  8
31  32  8
33  35  8
34  35  8
15  4  6
16  5  6
8  21  8
8  24  8

$$$$
