10071695
  -OEChem-09292123572D

 60 62  0     0  0  0  0  0  0999 V2000
   11.5542   -0.1743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.8604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.1396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5426    2.8950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1807   -2.6671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9166   -1.6738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    1.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5542    1.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4603    0.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4603    1.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3244   -0.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3205   -1.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1923    0.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1846   -1.6671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0564   -0.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0525   -1.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0448   -3.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    2.3354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    2.3354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    0.8855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    0.8855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.7404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    2.3354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    2.3354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.7596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501    2.8604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.4804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101    2.8604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9960    1.6933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573    3.1704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7824   -1.4717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1947    0.9529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.7596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5945    0.1375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.8973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.0504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.8235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    2.8604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.4804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    2.8604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4548   -1.3658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7328   -3.7061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5806   -3.4825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3569   -2.6347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 19  1  0  0  0  0
  2 10  1  0  0  0  0
  2 46  1  0  0  0  0
  3 15  1  0  0  0  0
  3 49  1  0  0  0  0
  4 18  2  0  0  0  0
  5 27  1  0  0  0  0
  5 32  1  0  0  0  0
  6 29  1  0  0  0  0
  6 57  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  7 15  1  0  0  0  0
  8 14  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
  9 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 11 20  1  0  0  0  0
 12 16  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 17  1  0  0  0  0
 14 37  1  0  0  0  0
 15 17  2  0  0  0  0
 16 23  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 21  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 25  2  0  0  0  0
 22 26  1  0  0  0  0
 23 24  2  0  0  0  0
 23 45  1  0  0  0  0
 24 30  1  0  0  0  0
 24 31  1  0  0  0  0
 25 27  1  0  0  0  0
 25 47  1  0  0  0  0
 26 28  2  0  0  0  0
 26 48  1  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
 28 50  1  0  0  0  0
 30 51  1  0  0  0  0
 30 52  1  0  0  0  0
 30 53  1  0  0  0  0
 31 54  1  0  0  0  0
 31 55  1  0  0  0  0
 31 56  1  0  0  0  0
 32 58  1  0  0  0  0
 32 59  1  0  0  0  0
 32 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10071695

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
749

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAGgAACAAADASAmAIyBoAABgCIAqBSAAACCAAkIAAIiAEGiMgNJzaGNRqCeWOl4BULuQfI7PzOIAADCAAIQABAAAYQABCAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H28O6/c1-15(2)6-5-7-16(3)8-10-18-20(28)13-24-25(26(18)30)21(29)14-22(32-24)17-9-11-19(27)23(12-17)31-4/h6,8-9,11-14,27-28,30H,5,7,10H2,1-4H3/b16-8+

> <PUBCHEM_IUPAC_INCHIKEY>
MWGFICMOCSIQMV-LZYBPNLTSA-N

> <PUBCHEM_XLOGP3_AA>
6.4

> <PUBCHEM_EXACT_MASS>
436.18858861

> <PUBCHEM_MOLECULAR_FORMULA>
C26H28O6

> <PUBCHEM_MOLECULAR_WEIGHT>
436.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CCCC(=CCC1=C(C2=C(C=C1O)OC(=CC2=O)C3=CC(=C(C=C3)O)OC)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=CCC/C(=C/CC1=C(C2=C(C=C1O)OC(=CC2=O)C3=CC(=C(C=C3)O)OC)O)/C)C

> <PUBCHEM_CACTVS_TPSA>
96.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
436.18858861

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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  13  8
1  19  8
13  17  8
15  17  8
18  21  8
19  21  8
22  25  8
22  26  8
25  27  8
26  28  8
27  29  8
28  29  8
7  10  8
7  15  8
9  10  8
9  13  8
9  18  8

$$$$
