160190
  -OEChem-06181321102D

 50 52  0     1  0  0  0  0  0999 V2000
    5.1350   -0.8623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.3623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.3623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.3623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0290    0.6030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.3623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.6377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0174    3.6723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6709    2.1102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.8623    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -0.3623    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4030   -1.8623    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690   -2.3623    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350   -1.8623    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690    0.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0290    2.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350    1.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350    2.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7991    0.6136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    1.1102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5312    0.6069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.2423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0051    0.0627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.6723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -1.5523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116   -2.4700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131   -1.7797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.9823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.6723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.4477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -3.6723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8890    3.6377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    4.2577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6490    3.6377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4708    2.4706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3988    0.1401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1958    0.1371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2191    0.0711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0669    0.2948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8432    1.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
 10  2  1  1  0  0  0
  2 36  1  0  0  0  0
 12  3  1  6  0  0  0
  3 37  1  0  0  0  0
 13  4  1  1  0  0  0
  4 38  1  0  0  0  0
  5 17  1  0  0  0  0
  5 23  1  0  0  0  0
  6 16  1  0  0  0  0
  6 40  1  0  0  0  0
  7 18  1  0  0  0  0
  7 45  1  0  0  0  0
  8 22  2  0  0  0  0
  9 27  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 11 15  1  0  0  0  0
 11 30  1  1  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 14 16  1  6  0  0  0
 14 33  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 19  2  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  2  0  0  0  0
 20 24  1  0  0  0  0
 21 39  1  0  0  0  0
 22 25  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
 26 27  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
 27 28  1  0  0  0  0
 28 48  1  0  0  0  0
 28 49  1  0  0  0  0
 28 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
160190

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
647

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0QIAAAAAAAACBAAAAGgAACAAADBSgmAIyBoAABgCIAqBSAAACCAAkIAAAiAEGCMgNNzaGNRqCeWCl4BULuQfI7PzO4AADCAAYAADAAAYQADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-acetonyl-7-hydroxy-5-methyl-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]chromen-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
7-hydroxy-5-methyl-2-(2-oxopropyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]-1-benzopyran-4-one

> <PUBCHEM_IUPAC_NAME>
7-hydroxy-5-methyl-2-(2-oxopropyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-acetonyl-7-hydroxy-5-methyl-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]chromone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H22O9/c1-7-3-10(22)14(19-17(26)16(25)15(24)12(6-20)28-19)18-13(7)11(23)5-9(27-18)4-8(2)21/h3,5,12,15-17,19-20,22,24-26H,4,6H2,1-2H3/t12-,15-,16+,17-,19+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
HKIKAXXIWJHWLY-ZIIYPAMZSA-N

> <PUBCHEM_XLOGP3_AA>
-1.3

> <PUBCHEM_EXACT_MASS>
394.126382

> <PUBCHEM_MOLECULAR_FORMULA>
C19H22O9

> <PUBCHEM_MOLECULAR_WEIGHT>
394.37258

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=C(C2=C1C(=O)C=C(O2)CC(=O)C)C3C(C(C(C(O3)CO)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=C(C2=C1C(=O)C=C(O2)CC(=O)C)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
154

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
394.126382

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
78

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  30  5
14  16  6
15  17  8
15  18  8
17  19  8
18  21  8
19  20  8
19  22  8
10  2  5
20  21  8
22  25  8
23  25  8
12  3  6
13  4  5
5  17  8
5  23  8

$$$$