14355115
  -OEChem-04232403262D

 46 46  0     0  0  0  0  0  0999 V2000
   10.6603    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2708   -0.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8723    0.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1233   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9063   -3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1463   -3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7023   -2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0823   -0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 33  1  0  0  0  0
  2  9  1  0  0  0  0
  2 34  1  0  0  0  0
  3 15  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  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  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  2  0  0  0  0
  7 15  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 14  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 16  2  0  0  0  0
 13 30  1  0  0  0  0
 14 19  2  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 20  1  0  0  0  0
 19 41  1  0  0  0  0
 20 21  2  0  0  0  0
 20 42  1  0  0  0  0
 21 22  1  0  0  0  0
 21 43  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14355115

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

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(3E,5E)-hepta-3,5-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/h4-7,10,12-13,21-22H,8-9,11H2,1-3H3/b5-4+,7-6+

> <PUBCHEM_IUPAC_INCHIKEY>
ZNSOEVHEUKFQSM-YTXTXJHMSA-N

> <PUBCHEM_XLOGP3_AA>
5.4

> <PUBCHEM_EXACT_MASS>
300.17254462

> <PUBCHEM_MOLECULAR_FORMULA>
C19H24O3

> <PUBCHEM_MOLECULAR_WEIGHT>
300.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC=CC=CCCC1=C(C=C(C(=C1C=O)O)CC=C(C)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C/C=C/C=C/CCC1=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  7  8
4  9  8
6  12  8
6  8  8
7  8  8
9  12  8

$$$$
