42607891
  -OEChem-05302104312D

 53 56  0     1  0  0  0  0  0999 V2000
    5.1350   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0290    0.4653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0174    3.5346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3914   -1.0341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4030   -1.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -2.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690   -2.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350   -2.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350    0.9792    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9350    2.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0290    2.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7991    0.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    0.9725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7953   -0.5241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5312    0.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6594   -1.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5273   -0.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0051   -0.0750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116   -2.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131   -1.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4726    1.2881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5459    1.9147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1441    2.6045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6694    1.5925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2571   -0.8321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0693    0.7771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6570   -1.6475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9295   -0.7262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 15  1  0  0  0  0
 12  2  1  1  0  0  0
  2 40  1  0  0  0  0
 13  3  1  6  0  0  0
  3 41  1  0  0  0  0
 14  4  1  1  0  0  0
  4 42  1  0  0  0  0
  5 18  1  0  0  0  0
  5 21  1  0  0  0  0
  6 17  1  0  0  0  0
  6 46  1  0  0  0  0
  7 20  1  0  0  0  0
  7 47  1  0  0  0  0
  8 24  1  0  0  0  0
  8 50  1  0  0  0  0
  9 23  2  0  0  0  0
 10 31  1  0  0  0  0
 10 53  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 11 32  1  1  0  0  0
 12 13  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 35  1  0  0  0  0
 15 17  1  6  0  0  0
 15 36  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 19  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  2  0  0  0  0
 20 25  2  0  0  0  0
 21 22  1  0  0  0  0
 21 26  1  1  0  0  0
 21 39  1  0  0  0  0
 22 23  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 24 25  1  0  0  0  0
 25 45  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 48  1  0  0  0  0
 28 30  2  0  0  0  0
 28 49  1  0  0  0  0
 29 31  2  0  0  0  0
 29 51  1  0  0  0  0
 30 31  1  0  0  0  0
 30 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
42607891

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
638

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
7

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0aIEAAAAAAACRQAAAGgAACAAADBSgmAIwBoAABgCIAqBSAAACCAAkIAAIiAEGCMgNNzaGNRqCeWCl4BULuQfI7PzOIAACCAAIAABAAAQQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]chroman-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]-3,4-dihydro-2H-1-benzopyran-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2<I>S</I>,3<I>R</I>,4<I>R</I>,5<I>S</I>,6<I>R</I>)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-4-one

> <PUBCHEM_IUPAC_NAME>
(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-8-[(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-2-(4-hydroxyphenyl)-5,7-bis(oxidanyl)-2,3-dihydrochromen-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]chroman-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H22O10/c22-7-14-17(27)18(28)19(29)21(31-14)16-11(25)5-10(24)15-12(26)6-13(30-20(15)16)8-1-3-9(23)4-2-8/h1-5,13-14,17-19,21-25,27-29H,6-7H2/t13-,14+,17+,18-,19+,21-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VPQWOQSQAVBHEV-VHLXACGYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.1

> <PUBCHEM_EXACT_MASS>
434.12129689

> <PUBCHEM_MOLECULAR_FORMULA>
C21H22O10

> <PUBCHEM_MOLECULAR_WEIGHT>
434.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(OC2=C(C(=CC(=C2C1=O)O)O)C3C(C(C(C(O3)CO)O)O)O)C4=CC=C(C=C4)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@H](OC2=C(C(=CC(=C2C1=O)O)O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC=C(C=C4)O

> <PUBCHEM_CACTVS_TPSA>
177

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
434.12129689

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <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>
11  32  5
15  17  6
16  18  8
16  20  8
18  19  8
19  24  8
12  2  5
20  25  8
21  26  5
24  25  8
26  27  8
26  28  8
27  29  8
28  30  8
29  31  8
13  3  6
30  31  8
14  4  5

$$$$
