21591196
  -OEChem-03292509182D

 56 58  0     0  0  0  0  0  0999 V2000
    7.2241    1.3103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2125    4.3796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5865   -0.1892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241    3.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942    1.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9904    0.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    1.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8545   -0.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7263    1.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7224    0.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -0.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    0.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -1.0724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -1.7627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -3.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -2.5473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -2.1919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -1.1181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6659    3.1779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4522    0.0129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8646    2.4375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    4.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -4.1181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -5.1919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -5.1919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -4.1181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8521   -0.8025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2644    1.6221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1246    0.1188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 18  1  0  0  0  0
  2 13  1  0  0  0  0
  2 44  1  0  0  0  0
  3 15  1  0  0  0  0
  3 47  1  0  0  0  0
  4 17  2  0  0  0  0
  5 30  1  0  0  0  0
  5 56  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 13  1  0  0  0  0
  7 12  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8  9  1  0  0  0  0
  9 15  2  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 14  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 16  2  0  0  0  0
 14 21  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 16  1  0  0  0  0
 16 38  1  0  0  0  0
 17 20  1  0  0  0  0
 18 20  2  0  0  0  0
 18 22  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 23  2  0  0  0  0
 21 43  1  0  0  0  0
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 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 45  1  0  0  0  0
 25 29  2  0  0  0  0
 25 46  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
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 29 30  1  0  0  0  0
 29 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21591196

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
694

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAGgAACAAADASAmAAyBoAABgCIAqBSAAACCAAkIAAIiAEGCMgMJzaGNRqCeWCl4BUIuQeI7OzOIAACCAAIAABAAAQQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
8-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
8-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-1-benzopyran-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
8-[(2<I>E</I>)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one

> <PUBCHEM_IUPAC_NAME>
8-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
8-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-(4-hydroxyphenyl)-5,7-bis(oxidanyl)chromen-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
8-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H26O5/c1-15(2)5-4-6-16(3)7-12-19-20(27)13-21(28)24-22(29)14-23(30-25(19)24)17-8-10-18(26)11-9-17/h5,7-11,13-14,26-28H,4,6,12H2,1-3H3/b16-7+

> <PUBCHEM_IUPAC_INCHIKEY>
KMHJTUNINWRWFT-FRKPEAEDSA-N

> <PUBCHEM_XLOGP3_AA>
6.4

> <PUBCHEM_EXACT_MASS>
406.17802393

> <PUBCHEM_MOLECULAR_FORMULA>
C25H26O5

> <PUBCHEM_MOLECULAR_WEIGHT>
406.5

> <PUBCHEM_SMILES>
CC(=CCC/C(=C/CC1=C2C(=C(C=C1O)O)C(=O)C=C(O2)C3=CC=C(C=C3)O)/C)C

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CCCC(=CCC1=C2C(=C(C=C1O)O)C(=O)C=C(O2)C3=CC=C(C=C3)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=CCC/C(=C/CC1=C2C(=C(C=C1O)O)C(=O)C=C(O2)C3=CC=C(C=C3)O)/C)C

> <PUBCHEM_CACTVS_TPSA>
87

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
406.17802393

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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>
1  18  8
1  8  8
13  16  8
15  16  8
17  20  8
18  20  8
22  24  8
22  25  8
24  28  8
25  29  8
28  30  8
29  30  8
6  13  8
6  8  8
8  9  8
9  15  8
9  17  8

$$$$
