51340292
  -OEChem-04232403262D

 46 46  0     0  0  0  0  0  0999 V2000
    2.8660   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -3.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -3.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    4.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    3.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    3.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    4.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201   -5.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401   -4.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881   -4.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081   -5.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8162    5.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5762    5.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 42  1  0  0  0  0
  2 10  1  0  0  0  0
  2 46  1  0  0  0  0
  3 16  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  2  0  0  0  0
  5 11  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
 11 13  2  0  0  0  0
 11 26  1  0  0  0  0
 12 17  2  0  0  0  0
 12 27  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 22  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 33  1  0  0  0  0
 17 21  1  0  0  0  0
 17 32  1  0  0  0  0
 18 21  2  0  0  0  0
 18 34  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 35  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51340292

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
418

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASgmAIyBoAAAgCIAihSgAACAAAkIAAIiAEGCMgIJjaCFRKAcUAk4BEImQfKyPCOwQADAAAYAACCAAYAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(1E,3E)-hepta-1,3-dienyl]-3,6-dihydroxy-5-(3-methylbut-2-enyl)benzaldehyde

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(1E,3E)-hepta-1,3-dienyl]-3,6-dihydroxy-5-(3-methylbut-2-enyl)benzaldehyde

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(1<I>E</I>,3<I>E</I>)-hepta-1,3-dienyl]-3,6-dihydroxy-5-(3-methylbut-2-enyl)benzaldehyde

> <PUBCHEM_IUPAC_NAME>
2-[(1E,3E)-hepta-1,3-dienyl]-3,6-dihydroxy-5-(3-methylbut-2-enyl)benzaldehyde

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(1E,3E)-hepta-1,3-dienyl]-5-(3-methylbut-2-enyl)-3,6-bis(oxidanyl)benzaldehyde

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(1E,3E)-hepta-1,3-dienyl]-3,6-dihydroxy-5-(3-methylbut-2-enyl)benzaldehyde

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H24O3/c1-4-5-6-7-8-9-16-17(13-20)19(22)15(12-18(16)21)11-10-14(2)3/h6-10,12-13,21-22H,4-5,11H2,1-3H3/b7-6+,9-8+

> <PUBCHEM_IUPAC_INCHIKEY>
JXIPKNRBDKQMAN-BLHCBFLLSA-N

> <PUBCHEM_XLOGP3_AA>
5.8

> <PUBCHEM_EXACT_MASS>
300.17254462

> <PUBCHEM_MOLECULAR_FORMULA>
C19H24O3

> <PUBCHEM_MOLECULAR_WEIGHT>
300.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC=CC=CC1=C(C=C(C(=C1C=O)O)CC=C(C)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC/C=C/C=C/C1=C(C=C(C(=C1C=O)O)CC=C(C)C)O

> <PUBCHEM_CACTVS_TPSA>
57.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
300.17254462

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <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>
4  6  8
4  9  8
6  8  8
7  10  8
7  8  8
9  10  8

$$$$
