441959
  -OEChem-03292509272D

 43 45  0     1  0  0  0  0  0999 V2000
    5.1350   -0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4931   -2.1297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4815    0.9396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.9050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1350    1.4050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0010   -0.0950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690    0.9050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -0.0950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8671   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4931   -0.0603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991   -0.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991   -1.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2632   -2.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.9450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -1.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -1.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9349   -0.2621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9511   -2.6549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7990   -2.4312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5753   -1.5834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
 10  2  1  1  0  0  0
  2 33  1  0  0  0  0
 11  3  1  6  0  0  0
  3 34  1  0  0  0  0
 13  4  1  1  0  0  0
  4 35  1  0  0  0  0
  5 16  1  0  0  0  0
  5 37  1  0  0  0  0
  6 17  1  0  0  0  0
  6 38  1  0  0  0  0
  7 18  1  0  0  0  0
  7 39  1  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 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 12 15  1  0  0  0  0
 12 28  1  1  0  0  0
 13 14  1  0  0  0  0
 13 29  1  0  0  0  0
 14 16  1  6  0  0  0
 14 30  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 20 36  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 40  1  0  0  0  0
 24 25  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
441959

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
550

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0QIAAAAAAAACBAAAAGgAACAAADBSgmAIyBoAABgCIAqBSAAACCAAkIAAAiAEGCMgNNzaGNRqCeWCl4BULuQfI7PzOIAACCAAIAABAAAQQABAAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
5,7-dihydroxy-2-methyl-6-[(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]chromen-4-one

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5,7-dihydroxy-2-methyl-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]chromone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H18O9/c1-5-2-6(18)10-8(24-5)3-7(19)11(13(10)21)16-15(23)14(22)12(20)9(4-17)25-16/h2-3,9,12,14-17,19-23H,4H2,1H3/t9-,12-,14+,15-,16+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XTZWWMZDVUKEDJ-SPEJKDPOSA-N

> <PUBCHEM_XLOGP3_AA>
-0.7

> <PUBCHEM_EXACT_MASS>
354.09508215

> <PUBCHEM_MOLECULAR_FORMULA>
C16H18O9

> <PUBCHEM_MOLECULAR_WEIGHT>
354.31

> <PUBCHEM_SMILES>
CC1=CC(=O)C2=C(O1)C=C(C(=C2O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=O)C2=C(O1)C=C(C(=C2O)C3C(C(C(C(O3)CO)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=O)C2=C(O1)C=C(C(=C2O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
157

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
354.09508215

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
12  28  5
14  16  6
15  17  8
15  18  8
17  19  8
18  20  8
19  21  8
19  22  8
10  2  5
20  21  8
22  23  8
23  24  8
11  3  6
13  4  5
8  21  8
8  24  8

$$$$
