50925563
  -OEChem-04282423432D

 96 96  0     0  0  0  0  0  0999 V2000
    9.7942    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5885    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7224    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4545    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3205    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1865    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0526    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9186    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7846    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6506    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9870    3.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1899    3.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3239    2.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1210    2.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0560    2.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8530    2.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2549    3.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4579    3.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7190    3.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9220    3.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5919    2.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3889    2.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7880    2.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5851    2.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5229    3.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7258    3.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4511    3.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6540    3.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8598    2.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6569    2.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5201    2.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3171    2.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7908    3.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9938    3.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1831    3.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3861    3.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1278    2.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9248    2.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3406    1.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1876    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9606    3.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267    3.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297    3.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -2.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -1.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -1.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -2.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522   -1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722    0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  2 21  2  0  0  0  0
  3 28  1  0  0  0  0
  3 38  1  0  0  0  0
  4 27  1  0  0  0  0
  4 87  1  0  0  0  0
  5 35  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 41  1  0  0  0  0
  6 42  1  0  0  0  0
  7  9  1  0  0  0  0
  7 43  1  0  0  0  0
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  8 45  1  0  0  0  0
  8 46  1  0  0  0  0
  9 11  1  0  0  0  0
  9 47  1  0  0  0  0
  9 48  1  0  0  0  0
 10 12  1  0  0  0  0
 10 49  1  0  0  0  0
 10 50  1  0  0  0  0
 11 13  1  0  0  0  0
 11 51  1  0  0  0  0
 11 52  1  0  0  0  0
 12 14  1  0  0  0  0
 12 53  1  0  0  0  0
 12 54  1  0  0  0  0
 13 15  1  0  0  0  0
 13 55  1  0  0  0  0
 13 56  1  0  0  0  0
 14 16  1  0  0  0  0
 14 57  1  0  0  0  0
 14 58  1  0  0  0  0
 15 17  1  0  0  0  0
 15 59  1  0  0  0  0
 15 60  1  0  0  0  0
 16 18  1  0  0  0  0
 16 61  1  0  0  0  0
 16 62  1  0  0  0  0
 17 19  1  0  0  0  0
 17 63  1  0  0  0  0
 17 64  1  0  0  0  0
 18 20  1  0  0  0  0
 18 65  1  0  0  0  0
 18 66  1  0  0  0  0
 19 21  1  0  0  0  0
 19 67  1  0  0  0  0
 19 68  1  0  0  0  0
 20 69  1  0  0  0  0
 20 70  1  0  0  0  0
 20 71  1  0  0  0  0
 22 23  1  0  0  0  0
 22 72  1  0  0  0  0
 22 73  1  0  0  0  0
 23 25  1  0  0  0  0
 23 29  2  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  2  0  0  0  0
 25 27  2  0  0  0  0
 25 35  1  0  0  0  0
 26 31  1  0  0  0  0
 26 74  1  0  0  0  0
 26 75  1  0  0  0  0
 28 29  1  0  0  0  0
 29 76  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 30 34  1  0  0  0  0
 31 77  1  0  0  0  0
 32 33  1  0  0  0  0
 32 78  1  0  0  0  0
 32 79  1  0  0  0  0
 33 36  1  0  0  0  0
 33 80  1  0  0  0  0
 33 81  1  0  0  0  0
 34 82  1  0  0  0  0
 34 83  1  0  0  0  0
 34 84  1  0  0  0  0
 35 85  1  0  0  0  0
 36 37  2  0  0  0  0
 36 86  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 38 88  1  0  0  0  0
 38 89  1  0  0  0  0
 38 90  1  0  0  0  0
 39 91  1  0  0  0  0
 39 92  1  0  0  0  0
 39 93  1  0  0  0  0
 40 94  1  0  0  0  0
 40 95  1  0  0  0  0
 40 96  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
50925563

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
723

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
24

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8OAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASgmAIyDoAABgCIAijSiAACCAAkIAAAiAEGCMgMJzaGNRqCcWAl4BUIuQfK7PzO4AADCAAYAADAAAYQADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-formyl-3-hydroxy-5-methoxy-phenyl]methyl hexadecanoate

> <PUBCHEM_IUPAC_CAS_NAME>
hexadecanoic acid [4-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-formyl-3-hydroxy-5-methoxyphenyl]methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[4-[(2<I>E</I>)-3,7-dimethylocta-2,6-dienyl]-2-formyl-3-hydroxy-5-methoxyphenyl]methyl hexadecanoate

> <PUBCHEM_IUPAC_NAME>
[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-formyl-3-hydroxy-5-methoxyphenyl]methyl hexadecanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-methanoyl-5-methoxy-3-oxidanyl-phenyl]methyl hexadecanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
palmitic acid [4-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-formyl-3-hydroxy-5-methoxy-benzyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C35H56O5/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-22-34(37)40-27-30-25-33(39-5)31(35(38)32(30)26-36)24-23-29(4)21-19-20-28(2)3/h20,23,25-26,38H,6-19,21-22,24,27H2,1-5H3/b29-23+

> <PUBCHEM_IUPAC_INCHIKEY>
PLUINHYLFTYIKB-BYNJWEBRSA-N

> <PUBCHEM_XLOGP3_AA>
12.4

> <PUBCHEM_EXACT_MASS>
556.41277488

> <PUBCHEM_MOLECULAR_FORMULA>
C35H56O5

> <PUBCHEM_MOLECULAR_WEIGHT>
556.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCC(=O)OCC1=CC(=C(C(=C1C=O)O)CC=C(C)CCC=C(C)C)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCC(=O)OCC1=CC(=C(C(=C1C=O)O)C/C=C(\C)/CCC=C(C)C)OC

> <PUBCHEM_CACTVS_TPSA>
72.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
556.41277488

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
40

> <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>
23  25  8
23  29  8
24  27  8
24  28  8
25  27  8
28  29  8

$$$$
