5320418
  -OEChem-04252403302D

 40 43  0     1  0  0  0  0  0999 V2000
    6.9556    0.1728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6282   -2.9048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9311    1.1478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9290   -1.6415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5255   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5554   -0.5101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9887   -3.6795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1207    2.8306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5878    2.3990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8152    0.6357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1484   -1.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0546   -0.2611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2924   -1.8918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9708   -1.9277    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1536    0.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2840   -0.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3539   -1.4399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1781    1.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5930   -2.8827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5546    1.9296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3882    0.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9202    2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2104    1.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5546    1.9296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5984    2.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9489    3.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2877    3.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8248    0.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0827   -1.3179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7559    0.5428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9604    0.4925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1732    3.6462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3797   -2.0673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7679    4.0717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8955    4.1598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8074    3.2874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5694   -2.6185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5916   -0.0764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8165    2.9753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 18  1  0  0  0  0
  2 14  1  0  0  0  0
  2 19  1  0  0  0  0
  3 15  1  0  0  0  0
  3 24  1  0  0  0  0
  4 14  1  0  0  0  0
  4 33  1  0  0  0  0
  5 17  1  0  0  0  0
  5 37  1  0  0  0  0
  6 21  1  0  0  0  0
  6 39  1  0  0  0  0
  7 19  2  0  0  0  0
  8 24  2  0  0  0  0
  9 25  1  0  0  0  0
  9 40  1  0  0  0  0
 10 28  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 17  1  0  0  0  0
 13 19  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 18 20  2  0  0  0  0
 18 23  1  0  0  0  0
 20 22  1  0  0  0  0
 20 24  1  0  0  0  0
 21 30  1  0  0  0  0
 21 31  1  0  0  0  0
 22 26  2  0  0  0  0
 22 27  1  0  0  0  0
 23 25  2  0  0  0  0
 23 28  1  0  0  0  0
 25 26  1  0  0  0  0
 26 32  1  0  0  0  0
 27 34  1  0  0  0  0
 27 35  1  0  0  0  0
 27 36  1  0  0  0  0
 28 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5320418

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
667

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB4PAAAAAAAAAAAAAAAAAAAASAAAAAwYAAABIAAAEgBQAAAGgAACAAADASwmAMyDoAABgCIAijSiAACCAAkIAAAiAEGiMgdNzaGNRqCe2Kl4BUOuQfK7vzO4QADCAAYQADCAAYQADCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5,13,17-trihydroxy-12-(hydroxymethyl)-7-methyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3(8),4,6,12,14(18)-hexaene-4-carbaldehyde

> <PUBCHEM_IUPAC_CAS_NAME>
5,13,17-trihydroxy-12-(hydroxymethyl)-7-methyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3(8),4,6,12,14(18)-hexaene-4-carboxaldehyde

> <PUBCHEM_IUPAC_NAME_MARKUP>
5,13,17-trihydroxy-12-(hydroxymethyl)-7-methyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.0<SUP>3,8</SUP>.0<SUP>14,18</SUP>]octadeca-1(11),3(8),4,6,12,14(18)-hexaene-4-carbaldehyde

> <PUBCHEM_IUPAC_NAME>
5,13,17-trihydroxy-12-(hydroxymethyl)-7-methyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3(8),4,6,12,14(18)-hexaene-4-carbaldehyde

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
12-(hydroxymethyl)-7-methyl-5,13,17-tris(oxidanyl)-9,15-bis(oxidanylidene)-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3(8),4,6,12,14(18)-hexaene-4-carbaldehyde

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5,13,17-trihydroxy-9,15-diketo-7-methyl-12-methylol-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3(8),4,6,12,14(18)-hexaene-4-carbaldehyde

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H12O10/c1-5-2-8(21)6(3-19)13-9(5)16(23)27-14-7(4-20)12(22)10-11(15(14)26-13)18(25)28-17(10)24/h2-3,18,20-22,25H,4H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
QQTKVXCQLZIJPP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.1

> <PUBCHEM_EXACT_MASS>
388.04304658

> <PUBCHEM_MOLECULAR_FORMULA>
C18H12O10

> <PUBCHEM_MOLECULAR_WEIGHT>
388.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C4=C(C(=C3CO)O)C(=O)OC4O)C=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C4=C(C(=C3CO)O)C(=O)OC4O)C=O)O

> <PUBCHEM_CACTVS_TPSA>
160

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
388.04304658

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  12  8
11  13  8
12  15  8
13  17  8
15  16  8
16  17  8
18  20  8
18  23  8
20  22  8
22  26  8
23  25  8
25  26  8
14  4  3

$$$$