14355117
  -OEChem-04232403262D

 48 48  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
    6.3301    2.7500    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
    5.4641    2.2500    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
    4.5981   -0.2500    0.0000 C   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
    5.4641    1.2500    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
    4.5981    0.7500    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
    5.4641   -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
    7.1962    5.2500    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
    5.4641   -4.7500    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
    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
    6.5422    2.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    2.8577    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
    5.2520    2.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    2.1423    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
    4.0611    1.0600    0.0000 H   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
    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
    6.0010   -3.4400    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
    2.8660   -2.8700    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
    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
  1 14  1  0  0  0  0
  1 41  1  0  0  0  0
  2 15  1  0  0  0  0
  2 42  1  0  0  0  0
  3 20  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6 10  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 17  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  2  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 16  2  0  0  0  0
 10 12  2  0  0  0  0
 10 31  1  0  0  0  0
 11 14  2  0  0  0  0
 11 20  1  0  0  0  0
 12 32  1  0  0  0  0
 13 18  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 15 16  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 19  2  0  0  0  0
 18 39  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 40  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14355117

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
382

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASgmAIyBoAAAgCIAihSgAACAAAkIAAIiAEGCMgIJjaCFRKAcUAk4BEImQfKyPCOwQADAAAYAACCAAYAADAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H26O3/c1-4-5-6-7-8-9-16-17(13-20)19(22)15(12-18(16)21)11-10-14(2)3/h8-10,12-13,21-22H,4-7,11H2,1-3H3/b9-8+

> <PUBCHEM_IUPAC_INCHIKEY>
FYGPFTSGVSZKAJ-CMDGGOBGSA-N

> <PUBCHEM_XLOGP3_AA>
6.2

> <PUBCHEM_EXACT_MASS>
302.18819469

> <PUBCHEM_MOLECULAR_FORMULA>
C19H26O3

> <PUBCHEM_MOLECULAR_WEIGHT>
302.4

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

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

> <PUBCHEM_CACTVS_TPSA>
57.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
302.18819469

> <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>
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>
11  14  8
15  16  8
8  11  8
8  15  8
9  14  8
9  16  8

$$$$
